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Chlorine in PDB 3sx4: Crystal Structure of Human Dpp-IV in Complex with Sa-(+)-3- (Aminomethyl)-4-(2,4-Dichlorophenyl)-6-(2-Methoxyphenyl)- 2-Methyl- 5H-Pyrrolo[3,4-B]Pyridin-7(6H)-One

Enzymatic activity of Crystal Structure of Human Dpp-IV in Complex with Sa-(+)-3- (Aminomethyl)-4-(2,4-Dichlorophenyl)-6-(2-Methoxyphenyl)- 2-Methyl- 5H-Pyrrolo[3,4-B]Pyridin-7(6H)-One

All present enzymatic activity of Crystal Structure of Human Dpp-IV in Complex with Sa-(+)-3- (Aminomethyl)-4-(2,4-Dichlorophenyl)-6-(2-Methoxyphenyl)- 2-Methyl- 5H-Pyrrolo[3,4-B]Pyridin-7(6H)-One:
3.4.14.5;

Protein crystallography data

The structure of Crystal Structure of Human Dpp-IV in Complex with Sa-(+)-3- (Aminomethyl)-4-(2,4-Dichlorophenyl)-6-(2-Methoxyphenyl)- 2-Methyl- 5H-Pyrrolo[3,4-B]Pyridin-7(6H)-One, PDB code: 3sx4 was solved by H.E.Klei, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.10 / 2.60
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 65.905, 67.854, 422.095, 90.00, 90.00, 90.00
R / Rfree (%) 20.3 / 27.5

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Human Dpp-IV in Complex with Sa-(+)-3- (Aminomethyl)-4-(2,4-Dichlorophenyl)-6-(2-Methoxyphenyl)- 2-Methyl- 5H-Pyrrolo[3,4-B]Pyridin-7(6H)-One (pdb code 3sx4). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the Crystal Structure of Human Dpp-IV in Complex with Sa-(+)-3- (Aminomethyl)-4-(2,4-Dichlorophenyl)-6-(2-Methoxyphenyl)- 2-Methyl- 5H-Pyrrolo[3,4-B]Pyridin-7(6H)-One, PDB code: 3sx4:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 3sx4

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Chlorine binding site 1 out of 8 in the Crystal Structure of Human Dpp-IV in Complex with Sa-(+)-3- (Aminomethyl)-4-(2,4-Dichlorophenyl)-6-(2-Methoxyphenyl)- 2-Methyl- 5H-Pyrrolo[3,4-B]Pyridin-7(6H)-One


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Human Dpp-IV in Complex with Sa-(+)-3- (Aminomethyl)-4-(2,4-Dichlorophenyl)-6-(2-Methoxyphenyl)- 2-Methyl- 5H-Pyrrolo[3,4-B]Pyridin-7(6H)-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1

b:51.7
occ:0.50
 CL1 A:KXA1 0.0 51.7 0.5
CL1 A:KXA1 0.4 51.1 0.5
C14 A:KXA1 1.7 43.5 0.5
C14 A:KXA1 1.7 43.5 0.5
C07 A:KXA1 2.6 43.8 0.5
C06 A:KXA1 2.6 44.6 0.5
C06 A:KXA1 2.6 44.7 0.5
C07 A:KXA1 2.7 43.8 0.5
CH2 A:TRP659 3.8 36.5 1.0
CG2 A:VAL656 3.8 37.5 1.0
C15 A:KXA1 3.9 44.5 0.5
CB A:TYR631 3.9 40.1 1.0
C03 A:KXA1 3.9 43.9 0.5
C03 A:KXA1 3.9 43.9 0.5
CZ3 A:TRP659 3.9 42.1 1.0
N A:TYR631 3.9 41.6 1.0
CA A:TYR631 4.0 43.0 1.0
CD2 A:TYR631 4.0 41.5 1.0
C15 A:KXA1 4.0 44.5 0.5
OG A:SER630 4.2 48.9 1.0
CE2 A:TYR662 4.3 46.5 1.0
CG A:TYR631 4.3 39.8 1.0
CZ A:TYR662 4.4 44.3 1.0
C08 A:KXA1 4.4 43.5 0.5
C08 A:KXA1 4.4 43.6 0.5
CD2 A:TYR662 4.5 44.7 1.0
CE1 A:TYR666 4.5 39.7 1.0
CB A:VAL656 4.6 42.6 1.0
CE1 A:TYR662 4.6 43.7 1.0
CG A:TYR662 4.7 49.1 1.0
CD1 A:TYR662 4.8 46.7 1.0
C A:SER630 4.8 42.4 1.0
OH A:TYR662 4.8 40.0 1.0
CZ A:TYR666 4.9 46.4 1.0
CG2 A:VAL711 4.9 48.5 1.0
CD1 A:TYR666 4.9 36.9 1.0
CZ2 A:TRP659 5.0 38.5 1.0

Chlorine binding site 2 out of 8 in 3sx4

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Chlorine binding site 2 out of 8 in the Crystal Structure of Human Dpp-IV in Complex with Sa-(+)-3- (Aminomethyl)-4-(2,4-Dichlorophenyl)-6-(2-Methoxyphenyl)- 2-Methyl- 5H-Pyrrolo[3,4-B]Pyridin-7(6H)-One


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Human Dpp-IV in Complex with Sa-(+)-3- (Aminomethyl)-4-(2,4-Dichlorophenyl)-6-(2-Methoxyphenyl)- 2-Methyl- 5H-Pyrrolo[3,4-B]Pyridin-7(6H)-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1

b:51.1
occ:0.50
 CL1 A:KXA1 0.0 51.1 0.5
CL1 A:KXA1 0.4 51.7 0.5
C14 A:KXA1 1.7 43.5 0.5
C14 A:KXA1 1.7 43.5 0.5
C07 A:KXA1 2.5 43.8 0.5
C07 A:KXA1 2.6 43.8 0.5
C06 A:KXA1 2.6 44.6 0.5
C06 A:KXA1 2.7 44.7 0.5
N A:TYR631 3.7 41.6 1.0
CG2 A:VAL656 3.7 37.5 1.0
C15 A:KXA1 3.8 44.5 0.5
CA A:TYR631 3.8 43.0 1.0
CB A:TYR631 3.8 40.1 1.0
C15 A:KXA1 3.9 44.5 0.5
OG A:SER630 3.9 48.9 1.0
C03 A:KXA1 3.9 43.9 0.5
C03 A:KXA1 4.0 43.9 0.5
CH2 A:TRP659 4.0 36.5 1.0
CD2 A:TYR631 4.1 41.5 1.0
CZ3 A:TRP659 4.2 42.1 1.0
C08 A:KXA1 4.3 43.5 0.5
CG A:TYR631 4.4 39.8 1.0
C08 A:KXA1 4.4 43.6 0.5
C A:SER630 4.4 42.4 1.0
CZ A:TYR662 4.5 44.3 1.0
CB A:VAL656 4.5 42.6 1.0
CE2 A:TYR662 4.5 46.5 1.0
CE1 A:TYR662 4.6 43.7 1.0
CG2 A:VAL711 4.7 48.5 1.0
CD2 A:TYR662 4.7 44.7 1.0
CD1 A:TYR662 4.8 46.7 1.0
CE1 A:TYR666 4.8 39.7 1.0
CG A:TYR662 4.9 49.1 1.0
OH A:TYR662 4.9 40.0 1.0
CB A:SER630 5.0 43.3 1.0

Chlorine binding site 3 out of 8 in 3sx4

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Chlorine binding site 3 out of 8 in the Crystal Structure of Human Dpp-IV in Complex with Sa-(+)-3- (Aminomethyl)-4-(2,4-Dichlorophenyl)-6-(2-Methoxyphenyl)- 2-Methyl- 5H-Pyrrolo[3,4-B]Pyridin-7(6H)-One


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Human Dpp-IV in Complex with Sa-(+)-3- (Aminomethyl)-4-(2,4-Dichlorophenyl)-6-(2-Methoxyphenyl)- 2-Methyl- 5H-Pyrrolo[3,4-B]Pyridin-7(6H)-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1

b:48.0
occ:0.50
 CL2 A:KXA1 0.0 48.0 0.5
CL2 A:KXA1 0.3 48.0 0.5
C15 A:KXA1 1.5 44.5 0.5
C15 A:KXA1 1.7 44.5 0.5
C07 A:KXA1 2.5 43.8 0.5
C08 A:KXA1 2.5 43.6 0.5
C07 A:KXA1 2.7 43.8 0.5
C08 A:KXA1 2.7 43.5 0.5
C09 A:KXA1 2.9 44.1 0.5
C09 A:KXA1 3.0 44.1 0.5
C10 A:KXA1 3.1 44.2 0.5
C19 A:KXA1 3.2 43.9 0.5
N25 A:KXA1 3.3 42.2 0.5
ND2 A:ASN710 3.3 36.9 1.0
CD2 A:HIS740 3.4 42.8 1.0
C10 A:KXA1 3.4 43.8 0.5
NE2 A:HIS740 3.4 45.6 1.0
OG A:SER630 3.6 48.9 1.0
OH A:TYR662 3.6 40.0 1.0
C11 A:KXA1 3.6 44.2 0.5
CG A:ASN710 3.6 41.5 1.0
OD1 A:ASN710 3.7 39.9 1.0
C14 A:KXA1 3.7 43.5 0.5
C19 A:KXA1 3.8 43.4 0.5
C11 A:KXA1 3.8 44.4 0.5
C03 A:KXA1 3.8 43.9 0.5
C14 A:KXA1 3.9 43.5 0.5
C03 A:KXA1 4.0 43.9 0.5
OE2 A:GLU205 4.0 36.9 1.0
NH2 A:ARG125 4.1 50.3 1.0
C22 A:KXA1 4.1 42.2 0.5
C16 A:KXA1 4.1 43.8 0.5
N25 A:KXA1 4.1 42.3 0.5
N24 A:KXA1 4.3 40.9 0.5
C06 A:KXA1 4.3 44.6 0.5
C16 A:KXA1 4.3 43.5 0.5
C22 A:KXA1 4.4 43.1 0.5
CG A:HIS740 4.4 36.5 1.0
CE1 A:HIS740 4.4 41.5 1.0
C06 A:KXA1 4.5 44.7 0.5
C17 A:KXA1 4.5 45.0 0.5
CG2 A:VAL711 4.5 48.5 1.0
O27 A:KXA1 4.6 40.6 0.5
CZ A:TYR662 4.6 44.3 1.0
C17 A:KXA1 4.6 45.1 0.5
CB A:ASN710 4.6 41.8 1.0
CB A:SER630 4.7 43.3 1.0
C18 A:KXA1 4.8 44.7 0.5
N24 A:KXA1 4.8 41.0 0.5
N23 A:KXA1 4.8 44.2 0.5
N23 A:KXA1 4.9 44.1 0.5
ND1 A:HIS740 4.9 41.5 1.0
CE1 A:TYR662 5.0 43.7 1.0

Chlorine binding site 4 out of 8 in 3sx4

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Chlorine binding site 4 out of 8 in the Crystal Structure of Human Dpp-IV in Complex with Sa-(+)-3- (Aminomethyl)-4-(2,4-Dichlorophenyl)-6-(2-Methoxyphenyl)- 2-Methyl- 5H-Pyrrolo[3,4-B]Pyridin-7(6H)-One


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Human Dpp-IV in Complex with Sa-(+)-3- (Aminomethyl)-4-(2,4-Dichlorophenyl)-6-(2-Methoxyphenyl)- 2-Methyl- 5H-Pyrrolo[3,4-B]Pyridin-7(6H)-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1

b:48.0
occ:0.50
 CL2 A:KXA1 0.0 48.0 0.5
CL2 A:KXA1 0.3 48.0 0.5
C15 A:KXA1 1.7 44.5 0.5
C15 A:KXA1 1.9 44.5 0.5
C07 A:KXA1 2.7 43.8 0.5
C08 A:KXA1 2.7 43.6 0.5
C08 A:KXA1 2.8 43.5 0.5
C07 A:KXA1 2.8 43.8 0.5
C09 A:KXA1 3.0 44.1 0.5
C09 A:KXA1 3.0 44.1 0.5
ND2 A:ASN710 3.1 36.9 1.0
N25 A:KXA1 3.1 42.2 0.5
C10 A:KXA1 3.2 44.2 0.5
OH A:TYR662 3.4 40.0 1.0
CG A:ASN710 3.4 41.5 1.0
OD1 A:ASN710 3.4 39.9 1.0
C19 A:KXA1 3.4 43.9 0.5
CD2 A:HIS740 3.5 42.8 1.0
C10 A:KXA1 3.5 43.8 0.5
C11 A:KXA1 3.6 44.2 0.5
NE2 A:HIS740 3.6 45.6 1.0
C11 A:KXA1 3.8 44.4 0.5
OE2 A:GLU205 3.8 36.9 1.0
OG A:SER630 3.9 48.9 1.0
C14 A:KXA1 3.9 43.5 0.5
NH2 A:ARG125 3.9 50.3 1.0
N25 A:KXA1 4.0 42.3 0.5
C22 A:KXA1 4.0 42.2 0.5
C03 A:KXA1 4.0 43.9 0.5
C19 A:KXA1 4.0 43.4 0.5
C14 A:KXA1 4.1 43.5 0.5
C03 A:KXA1 4.1 43.9 0.5
C16 A:KXA1 4.2 43.8 0.5
C22 A:KXA1 4.3 43.1 0.5
C16 A:KXA1 4.4 43.5 0.5
CB A:ASN710 4.5 41.8 1.0
C17 A:KXA1 4.5 45.0 0.5
N24 A:KXA1 4.5 40.9 0.5
CZ A:TYR662 4.5 44.3 1.0
C06 A:KXA1 4.5 44.6 0.5
CG A:HIS740 4.5 36.5 1.0
C17 A:KXA1 4.6 45.1 0.5
CG2 A:VAL711 4.6 48.5 1.0
CE1 A:HIS740 4.6 41.5 1.0
C06 A:KXA1 4.6 44.7 0.5
O27 A:KXA1 4.7 40.6 0.5
N23 A:KXA1 4.8 44.2 0.5
CE1 A:TYR662 4.9 43.7 1.0
N23 A:KXA1 4.9 44.1 0.5
C18 A:KXA1 4.9 44.7 0.5
CD A:GLU205 4.9 39.5 1.0
N24 A:KXA1 5.0 41.0 0.5

Chlorine binding site 5 out of 8 in 3sx4

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Chlorine binding site 5 out of 8 in the Crystal Structure of Human Dpp-IV in Complex with Sa-(+)-3- (Aminomethyl)-4-(2,4-Dichlorophenyl)-6-(2-Methoxyphenyl)- 2-Methyl- 5H-Pyrrolo[3,4-B]Pyridin-7(6H)-One


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of Human Dpp-IV in Complex with Sa-(+)-3- (Aminomethyl)-4-(2,4-Dichlorophenyl)-6-(2-Methoxyphenyl)- 2-Methyl- 5H-Pyrrolo[3,4-B]Pyridin-7(6H)-One within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl2

b:46.6
occ:0.50
 CL1 B:KXA2 0.0 46.6 0.5
CL1 B:KXA2 0.5 45.8 0.5
C14 B:KXA2 1.7 48.2 0.5
C14 B:KXA2 1.8 48.1 0.5
C07 B:KXA2 2.6 47.8 0.5
C07 B:KXA2 2.7 47.8 0.5
C06 B:KXA2 2.7 47.1 0.5
C06 B:KXA2 2.9 47.5 0.5
CH2 B:TRP659 3.6 43.7 1.0
CZ3 B:TRP659 3.7 42.1 1.0
CG2 B:VAL656 3.8 43.9 1.0
CD2 B:TYR631 3.9 43.8 1.0
C15 B:KXA2 3.9 47.3 0.5
C03 B:KXA2 4.0 46.7 0.5
C15 B:KXA2 4.0 47.2 0.5
CE2 B:TYR662 4.0 47.0 1.0
CD2 B:TYR662 4.1 50.3 1.0
CB B:TYR631 4.1 46.3 1.0
C03 B:KXA2 4.1 46.6 0.5
OG B:SER630 4.2 41.5 1.0
CA B:TYR631 4.2 44.9 1.0
CZ B:TYR662 4.3 50.9 1.0
CB B:VAL656 4.3 44.7 1.0
N B:TYR631 4.3 44.8 1.0
C08 B:KXA2 4.4 46.4 0.5
CE1 B:TYR666 4.4 48.5 1.0
CG B:TYR631 4.4 44.5 1.0
CG B:TYR662 4.5 48.2 1.0
C08 B:KXA2 4.5 46.5 0.5
CE1 B:TYR662 4.7 47.9 1.0
CD1 B:TYR662 4.7 45.5 1.0
CZ2 B:TRP659 4.8 48.1 1.0
CZ B:TYR666 4.8 44.7 1.0
OH B:TYR662 4.8 45.8 1.0
CE2 B:TYR631 4.8 45.5 1.0
OH B:TYR666 4.9 43.2 1.0
CG2 B:VAL711 4.9 46.8 1.0
CD1 B:TYR666 4.9 44.0 1.0

Chlorine binding site 6 out of 8 in 3sx4

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Chlorine binding site 6 out of 8 in the Crystal Structure of Human Dpp-IV in Complex with Sa-(+)-3- (Aminomethyl)-4-(2,4-Dichlorophenyl)-6-(2-Methoxyphenyl)- 2-Methyl- 5H-Pyrrolo[3,4-B]Pyridin-7(6H)-One


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of Human Dpp-IV in Complex with Sa-(+)-3- (Aminomethyl)-4-(2,4-Dichlorophenyl)-6-(2-Methoxyphenyl)- 2-Methyl- 5H-Pyrrolo[3,4-B]Pyridin-7(6H)-One within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl2

b:45.8
occ:0.50
 CL1 B:KXA2 0.0 45.8 0.5
CL1 B:KXA2 0.5 46.6 0.5
C14 B:KXA2 1.7 48.2 0.5
C14 B:KXA2 1.7 48.1 0.5
C06 B:KXA2 2.5 47.1 0.5
C06 B:KXA2 2.7 47.5 0.5
C07 B:KXA2 2.7 47.8 0.5
C07 B:KXA2 2.7 47.8 0.5
CD2 B:TYR631 3.5 43.8 1.0
CB B:TYR631 3.6 46.3 1.0
CH2 B:TRP659 3.6 43.7 1.0
CA B:TYR631 3.8 44.9 1.0
C03 B:KXA2 3.8 46.7 0.5
C15 B:KXA2 3.9 47.3 0.5
C15 B:KXA2 3.9 47.2 0.5
N B:TYR631 3.9 44.8 1.0
C03 B:KXA2 3.9 46.6 0.5
CZ3 B:TRP659 4.0 42.1 1.0
OG B:SER630 4.0 41.5 1.0
CG B:TYR631 4.0 44.5 1.0
CG2 B:VAL656 4.1 43.9 1.0
C08 B:KXA2 4.3 46.4 0.5
CE2 B:TYR662 4.4 47.0 1.0
C08 B:KXA2 4.4 46.5 0.5
CB B:VAL656 4.5 44.7 1.0
CE1 B:TYR666 4.5 48.5 1.0
CD2 B:TYR662 4.5 50.3 1.0
CE2 B:TYR631 4.5 45.5 1.0
CZ B:TYR662 4.7 50.9 1.0
OH B:TYR666 4.7 43.2 1.0
C B:SER630 4.7 45.9 1.0
CZ B:TYR666 4.7 44.7 1.0
CZ2 B:TRP659 4.8 48.1 1.0
CG B:TYR662 5.0 48.2 1.0

Chlorine binding site 7 out of 8 in 3sx4

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Chlorine binding site 7 out of 8 in the Crystal Structure of Human Dpp-IV in Complex with Sa-(+)-3- (Aminomethyl)-4-(2,4-Dichlorophenyl)-6-(2-Methoxyphenyl)- 2-Methyl- 5H-Pyrrolo[3,4-B]Pyridin-7(6H)-One


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Crystal Structure of Human Dpp-IV in Complex with Sa-(+)-3- (Aminomethyl)-4-(2,4-Dichlorophenyl)-6-(2-Methoxyphenyl)- 2-Methyl- 5H-Pyrrolo[3,4-B]Pyridin-7(6H)-One within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl2

b:47.9
occ:0.50
 CL2 B:KXA2 0.0 47.9 0.5
CL2 B:KXA2 0.1 48.0 0.5
C15 B:KXA2 1.7 47.2 0.5
C15 B:KXA2 1.7 47.3 0.5
C08 B:KXA2 2.6 46.5 0.5
C08 B:KXA2 2.7 46.4 0.5
C07 B:KXA2 2.7 47.8 0.5
C07 B:KXA2 2.7 47.8 0.5
C09 B:KXA2 2.9 47.9 0.5
C09 B:KXA2 2.9 47.9 0.5
C10 B:KXA2 3.1 47.3 0.5
C10 B:KXA2 3.3 47.3 0.5
C19 B:KXA2 3.3 45.9 0.5
OH B:TYR662 3.3 45.8 1.0
C19 B:KXA2 3.5 45.6 0.5
ND2 B:ASN710 3.5 47.9 1.0
NE2 B:HIS740 3.5 43.7 1.0
OG B:SER630 3.6 41.5 1.0
C11 B:KXA2 3.7 46.4 0.5
CD2 B:HIS740 3.7 40.9 1.0
OD1 B:ASN710 3.7 46.0 1.0
C11 B:KXA2 3.7 46.4 0.5
CG B:ASN710 3.8 44.0 1.0
C03 B:KXA2 3.9 46.6 0.5
C14 B:KXA2 3.9 48.2 0.5
C14 B:KXA2 3.9 48.1 0.5
C03 B:KXA2 4.0 46.7 0.5
N25 B:KXA2 4.0 45.1 0.5
C16 B:KXA2 4.1 47.1 0.5
N25 B:KXA2 4.1 45.2 0.5
NH2 B:ARG125 4.2 46.0 1.0
C16 B:KXA2 4.2 47.0 0.5
OE2 B:GLU205 4.2 43.2 1.0
C22 B:KXA2 4.2 45.6 0.5
CE1 B:HIS740 4.2 43.5 1.0
N24 B:KXA2 4.3 46.8 0.5
C22 B:KXA2 4.3 45.8 0.5
CZ B:TYR662 4.3 50.9 1.0
C06 B:KXA2 4.5 47.5 0.5
C06 B:KXA2 4.5 47.1 0.5
CG B:HIS740 4.5 36.7 1.0
CB B:SER630 4.5 44.6 1.0
N24 B:KXA2 4.5 46.9 0.5
C17 B:KXA2 4.6 45.2 0.5
C17 B:KXA2 4.6 45.2 0.5
CG2 B:VAL711 4.6 46.8 1.0
O27 B:KXA2 4.7 45.3 0.5
ND1 B:HIS740 4.8 46.5 1.0
N23 B:KXA2 4.8 46.3 0.5
C18 B:KXA2 4.8 47.2 0.5
CB B:ASN710 4.8 42.0 1.0
N23 B:KXA2 4.8 46.3 0.5
CE1 B:TYR662 4.9 47.9 1.0
C18 B:KXA2 5.0 47.0 0.5

Chlorine binding site 8 out of 8 in 3sx4

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Chlorine binding site 8 out of 8 in the Crystal Structure of Human Dpp-IV in Complex with Sa-(+)-3- (Aminomethyl)-4-(2,4-Dichlorophenyl)-6-(2-Methoxyphenyl)- 2-Methyl- 5H-Pyrrolo[3,4-B]Pyridin-7(6H)-One


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Crystal Structure of Human Dpp-IV in Complex with Sa-(+)-3- (Aminomethyl)-4-(2,4-Dichlorophenyl)-6-(2-Methoxyphenyl)- 2-Methyl- 5H-Pyrrolo[3,4-B]Pyridin-7(6H)-One within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl2

b:48.0
occ:0.50
 CL2 B:KXA2 0.0 48.0 0.5
CL2 B:KXA2 0.1 47.9 0.5
C15 B:KXA2 1.7 47.2 0.5
C15 B:KXA2 1.7 47.3 0.5
C07 B:KXA2 2.6 47.8 0.5
C08 B:KXA2 2.7 46.5 0.5
C07 B:KXA2 2.7 47.8 0.5
C08 B:KXA2 2.7 46.4 0.5
C09 B:KXA2 3.0 47.9 0.5
C09 B:KXA2 3.0 47.9 0.5
OH B:TYR662 3.2 45.8 1.0
C10 B:KXA2 3.2 47.3 0.5
C10 B:KXA2 3.4 47.3 0.5
C19 B:KXA2 3.4 45.9 0.5
ND2 B:ASN710 3.4 47.9 1.0
OD1 B:ASN710 3.6 46.0 1.0
NE2 B:HIS740 3.6 43.7 1.0
C19 B:KXA2 3.6 45.6 0.5
CG B:ASN710 3.7 44.0 1.0
OG B:SER630 3.7 41.5 1.0
C11 B:KXA2 3.7 46.4 0.5
CD2 B:HIS740 3.8 40.9 1.0
C11 B:KXA2 3.8 46.4 0.5
C14 B:KXA2 3.9 48.2 0.5
C14 B:KXA2 3.9 48.1 0.5
C03 B:KXA2 4.0 46.6 0.5
C03 B:KXA2 4.0 46.7 0.5
N25 B:KXA2 4.0 45.1 0.5
N25 B:KXA2 4.1 45.2 0.5
OE2 B:GLU205 4.2 43.2 1.0
CZ B:TYR662 4.2 50.9 1.0
C16 B:KXA2 4.2 47.1 0.5
C22 B:KXA2 4.2 45.6 0.5
NH2 B:ARG125 4.2 46.0 1.0
CE1 B:HIS740 4.3 43.5 1.0
C16 B:KXA2 4.3 47.0 0.5
C22 B:KXA2 4.3 45.8 0.5
N24 B:KXA2 4.5 46.8 0.5
C06 B:KXA2 4.5 47.1 0.5
C06 B:KXA2 4.5 47.5 0.5
CG B:HIS740 4.5 36.7 1.0
CG2 B:VAL711 4.5 46.8 1.0
C17 B:KXA2 4.6 45.2 0.5
C17 B:KXA2 4.6 45.2 0.5
CB B:SER630 4.6 44.6 1.0
N24 B:KXA2 4.7 46.9 0.5
CB B:ASN710 4.7 42.0 1.0
CE1 B:TYR662 4.7 47.9 1.0
ND1 B:HIS740 4.7 46.5 1.0
O27 B:KXA2 4.8 45.3 0.5
N23 B:KXA2 4.9 46.3 0.5
N23 B:KXA2 4.9 46.3 0.5
C18 B:KXA2 4.9 47.2 0.5

Reference:

W.Wang, P.Devasthale, A.Wang, T.Harrity, D.Egan, N.Morgan, M.Cap, A.Fura, H.E.Klei, K.Kish, C.Weigelt, L.Sun, P.Levesque, Y.X.Li, R.Zahler, M.S.Kirby, L.G.Hamann. 7-Oxopyrrolopyridine-Derived DPP4 Inhibitors-Mitigation of Cyp and Herg Liabilities Via Introduction of Polar Functionalities in the Active Site. Bioorg.Med.Chem.Lett. V. 21 6646 2011.
ISSN: ISSN 0960-894X
PubMed: 21996520
DOI: 10.1016/J.BMCL.2011.09.074
Page generated: Sat Dec 12 10:11:06 2020

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