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Chlorine in PDB 9d6z: Crystal Structure of Human Prostaglandin Reductase 1 (PTGR1) in Complex with Methotrexate (Orthorhombic C Form)

Enzymatic activity of Crystal Structure of Human Prostaglandin Reductase 1 (PTGR1) in Complex with Methotrexate (Orthorhombic C Form)

All present enzymatic activity of Crystal Structure of Human Prostaglandin Reductase 1 (PTGR1) in Complex with Methotrexate (Orthorhombic C Form):
1.3.1.48; 1.3.1.74;

Protein crystallography data

The structure of Crystal Structure of Human Prostaglandin Reductase 1 (PTGR1) in Complex with Methotrexate (Orthorhombic C Form), PDB code: 9d6z was solved by Seattle Structural Genomics Center For Infectious Disease, Seattlestructural Genomics Center For Infectious Disease (Ssgcid), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 47.27 / 1.75
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 91.473, 98.209, 174.444, 90, 90, 90
R / Rfree (%) 16.6 / 19.4

Chlorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 11;

Binding sites:

The binding sites of Chlorine atom in the Crystal Structure of Human Prostaglandin Reductase 1 (PTGR1) in Complex with Methotrexate (Orthorhombic C Form) (pdb code 9d6z). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 11 binding sites of Chlorine where determined in the Crystal Structure of Human Prostaglandin Reductase 1 (PTGR1) in Complex with Methotrexate (Orthorhombic C Form), PDB code: 9d6z:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 11 in 9d6z

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Chlorine binding site 1 out of 11 in the Crystal Structure of Human Prostaglandin Reductase 1 (PTGR1) in Complex with Methotrexate (Orthorhombic C Form)


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 Prostaglandin Reductase 1 (PTGR1) in Complex with Methotrexate (Orthorhombic C Form) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:18.3
occ:1.00
 O A:HOH783 3.1 23.1 1.0
N A:SER20 3.3 16.4 1.0
OG1 A:THR18 3.3 18.6 1.0
OG A:SER20 3.5 24.9 1.0
N A:ASN19 3.6 13.8 1.0
CB A:THR18 3.7 16.0 1.0
CB A:SER20 3.7 23.5 1.0
CB A:ASN19 3.9 20.1 1.0
CA A:SER20 4.1 15.0 1.0
CA A:ASN19 4.1 17.6 1.0
C A:ASN19 4.2 20.5 1.0
C A:THR18 4.3 11.8 1.0
CA A:THR18 4.6 12.4 1.0
CG2 A:THR18 4.8 15.4 1.0
CG A:ASN19 4.9 22.9 1.0

Chlorine binding site 2 out of 11 in 9d6z

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Chlorine binding site 2 out of 11 in the Crystal Structure of Human Prostaglandin Reductase 1 (PTGR1) in Complex with Methotrexate (Orthorhombic C Form)


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 Prostaglandin Reductase 1 (PTGR1) in Complex with Methotrexate (Orthorhombic C Form) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl402

b:44.4
occ:1.00
 N A:GLU59 3.4 24.8 1.0
NE2 A:HIS12 3.6 23.9 1.0
CA A:LYS58 3.7 23.5 1.0
CD2 A:HIS12 3.9 25.5 1.0
CG A:GLU59 4.0 26.7 1.0
C A:LYS58 4.1 24.2 1.0
O A:LEU57 4.2 23.2 1.0
O A:HOH605 4.3 37.0 1.0
CB A:GLU59 4.3 24.2 1.0
CB A:LYS58 4.3 26.6 1.0
CD A:GLU59 4.5 37.0 1.0
CA A:GLU59 4.5 23.9 1.0
OE1 A:GLU59 4.7 29.2 1.0
N A:LYS58 4.8 24.6 1.0
CE1 A:HIS12 4.8 24.9 1.0
CG A:LYS58 5.0 38.5 1.0
C A:LEU57 5.0 23.3 1.0

Chlorine binding site 3 out of 11 in 9d6z

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Chlorine binding site 3 out of 11 in the Crystal Structure of Human Prostaglandin Reductase 1 (PTGR1) in Complex with Methotrexate (Orthorhombic C Form)


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 Prostaglandin Reductase 1 (PTGR1) in Complex with Methotrexate (Orthorhombic C Form) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl403

b:41.9
occ:1.00
 OG A:SER88 3.3 19.6 1.0
NE2 A:GLN66 3.6 22.7 1.0
O A:LEU86 3.6 19.8 1.0
CA A:ALA87 3.6 18.1 1.0
N A:SER88 3.7 18.4 1.0
C A:ALA87 3.7 19.2 1.0
O A:ASP101 3.8 50.5 1.0
C A:LEU86 3.9 18.3 1.0
N A:ALA87 3.9 16.3 1.0
CB A:SER88 4.1 20.3 1.0
O A:HOH701 4.2 24.8 1.0
O A:ALA87 4.4 14.4 1.0
CG A:GLN66 4.5 17.9 1.0
CA A:SER88 4.5 15.0 1.0
CD A:GLN66 4.5 20.6 1.0
CB A:LEU86 4.7 18.8 1.0
N A:GLU103 4.8 24.8 1.0
C A:ASP101 4.9 48.8 1.0
O A:HOH690 4.9 39.5 1.0
CA A:LEU86 4.9 15.0 1.0
CA A:LEU102 5.0 25.8 1.0

Chlorine binding site 4 out of 11 in 9d6z

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Chlorine binding site 4 out of 11 in the Crystal Structure of Human Prostaglandin Reductase 1 (PTGR1) in Complex with Methotrexate (Orthorhombic C Form)


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 Prostaglandin Reductase 1 (PTGR1) in Complex with Methotrexate (Orthorhombic C Form) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl404

b:25.3
occ:1.00
 N A:ALA151 3.5 18.8 1.0
C A:ALA149 3.6 18.2 1.0
CB A:ALA151 3.7 21.6 1.0
CA A:VAL173 3.7 19.9 1.0
CA A:ALA149 3.7 18.4 1.0
N A:ALA150 3.8 16.4 1.0
N A:GLY174 3.8 18.5 1.0
C1 A:DMS407 4.0 31.9 1.0
CB A:VAL173 4.0 22.1 1.0
CA A:ALA151 4.0 17.2 1.0
CD A:LYS178 4.0 24.5 1.0
O A:ALA149 4.1 17.9 1.0
N A:GLY152 4.1 21.8 1.0
CG1 A:VAL173 4.1 20.0 1.0
NZ A:LYS178 4.2 31.9 1.0
C A:VAL173 4.3 17.3 1.0
O A:ALA172 4.3 15.5 1.0
C A:ALA151 4.3 25.3 1.0
C A:ALA150 4.5 17.4 1.0
CB A:ALA149 4.6 17.8 1.0
CE A:LYS178 4.6 32.4 1.0
CA A:ALA150 4.7 16.7 1.0
N A:ALA149 4.8 18.1 1.0
N A:VAL173 4.8 15.6 1.0
CA A:GLY174 4.9 25.2 1.0
O A:HOH537 4.9 34.7 1.0

Chlorine binding site 5 out of 11 in 9d6z

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Chlorine binding site 5 out of 11 in the Crystal Structure of Human Prostaglandin Reductase 1 (PTGR1) in Complex with Methotrexate (Orthorhombic C Form)


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 Prostaglandin Reductase 1 (PTGR1) in Complex with Methotrexate (Orthorhombic C Form) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl405

b:64.9
occ:1.00
 NZ A:LYS165 3.1 35.5 0.5
CE A:LYS165 3.8 31.6 0.5
OH A:TYR130 4.2 23.9 1.0
CH2 A:TRP290 4.2 25.6 1.0
CZ2 A:TRP290 4.4 25.1 1.0
OD2 A:ASP286 4.4 25.1 1.0
CD1 A:LEU134 4.5 20.1 1.0
CZ A:TYR130 4.8 18.4 1.0

Chlorine binding site 6 out of 11 in 9d6z

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Chlorine binding site 6 out of 11 in the Crystal Structure of Human Prostaglandin Reductase 1 (PTGR1) in Complex with Methotrexate (Orthorhombic C Form)


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 Prostaglandin Reductase 1 (PTGR1) in Complex with Methotrexate (Orthorhombic C Form) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl401

b:63.0
occ:1.00
 CG1 A:VAL271 3.9 29.8 1.0
CE2 B:TYR262 4.2 35.5 1.0
C2 A:MTX408 4.3 31.9 1.0
N3 A:MTX408 4.4 30.7 1.0
CD2 B:TYR262 4.4 30.4 1.0
N1 A:MTX408 4.5 33.0 1.0
CG2 A:VAL271 4.5 24.6 1.0
CB A:VAL271 4.5 18.7 1.0
CZ B:TYR262 4.6 38.4 1.0
NA2 A:MTX408 4.6 46.1 1.0
C4 A:MTX408 4.6 33.2 1.0
C8A A:MTX408 4.7 25.7 1.0
C4A A:MTX408 4.8 31.7 1.0
OH B:TYR262 4.9 36.1 1.0
NZ B:LYS232 5.0 38.5 1.0

Chlorine binding site 7 out of 11 in 9d6z

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Chlorine binding site 7 out of 11 in the Crystal Structure of Human Prostaglandin Reductase 1 (PTGR1) in Complex with Methotrexate (Orthorhombic C Form)


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 Prostaglandin Reductase 1 (PTGR1) in Complex with Methotrexate (Orthorhombic C Form) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl402

b:41.6
occ:1.00
 O B:HOH754 2.9 39.4 1.0
N B:ALA149 3.1 15.1 1.0
O B:ALA172 3.3 15.1 1.0
O B:HOH728 3.4 35.5 1.0
CD2 B:TYR193 3.6 30.7 1.0
CE2 B:TYR193 3.7 35.2 1.0
CB B:ASN148 3.7 13.4 1.0
C B:ALA172 3.8 14.1 1.0
CB B:ALA172 3.8 14.0 1.0
CA B:ALA149 3.9 18.4 1.0
CG2 B:VAL218 4.0 16.6 1.0
C B:ASN148 4.1 13.8 1.0
CA B:ASN148 4.1 13.5 1.0
N B:VAL173 4.2 15.6 1.0
CA B:VAL173 4.5 17.6 1.0
CA B:ALA172 4.5 14.2 1.0
CG B:TYR193 4.6 30.4 1.0
CE2 B:PHE222 4.6 20.0 1.0
CZ B:TYR193 4.7 38.4 1.0
CB B:ALA149 4.7 20.2 1.0
C B:VAL173 4.7 21.0 1.0
CZ B:PHE222 4.8 19.0 1.0
CG B:ASN148 4.8 15.2 1.0
O B:HOH735 4.9 43.1 1.0
N B:ALA150 5.0 16.6 1.0
O B:VAL173 5.0 19.9 1.0

Chlorine binding site 8 out of 11 in 9d6z

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Chlorine binding site 8 out of 11 in the Crystal Structure of Human Prostaglandin Reductase 1 (PTGR1) in Complex with Methotrexate (Orthorhombic C Form)


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 Prostaglandin Reductase 1 (PTGR1) in Complex with Methotrexate (Orthorhombic C Form) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl403

b:28.1
occ:1.00
 O B:HOH728 2.7 35.5 1.0
O B:HOH572 3.3 38.9 1.0
N B:ALA151 3.3 16.8 1.0
O B:HOH732 3.5 35.0 1.0
C B:ALA149 3.5 17.7 1.0
NZ B:LYS178 3.5 31.4 1.0
N B:ALA150 3.6 16.6 1.0
CA B:ALA149 3.6 18.4 1.0
CB B:ALA151 3.7 15.4 1.0
O B:ALA149 3.9 17.7 1.0
CD B:LYS178 3.9 14.8 1.0
CA B:ALA151 3.9 13.9 1.0
CG1 B:VAL173 4.0 19.2 1.0
CA B:VAL173 4.0 17.6 1.0
CB B:VAL173 4.1 15.4 1.0
N B:GLY152 4.1 18.5 1.0
CE B:LYS178 4.2 24.1 1.0
O B:HOH609 4.3 32.3 1.0
C B:ALA151 4.3 19.4 1.0
C B:ALA150 4.4 15.7 1.0
CB B:ALA149 4.4 20.2 1.0
N B:GLY174 4.4 21.5 1.0
O B:ALA172 4.5 15.1 1.0
CA B:ALA150 4.6 16.0 1.0
N B:ALA149 4.7 15.1 1.0
C B:VAL173 4.8 21.0 1.0

Chlorine binding site 9 out of 11 in 9d6z

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Chlorine binding site 9 out of 11 in the Crystal Structure of Human Prostaglandin Reductase 1 (PTGR1) in Complex with Methotrexate (Orthorhombic C Form)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Crystal Structure of Human Prostaglandin Reductase 1 (PTGR1) in Complex with Methotrexate (Orthorhombic C Form) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl404

b:35.3
occ:1.00
 O B:HOH617 3.0 23.4 1.0
NZ B:LYS184 3.2 31.9 1.0
CE B:LYS184 3.3 33.6 1.0
CE B:LYS299 3.7 54.1 1.0
CA B:TYR181 3.8 17.8 1.0
CB B:TYR181 3.8 17.1 1.0
CD B:LYS299 4.1 41.6 1.0
N B:TYR181 4.1 17.1 1.0
CD1 B:TYR181 4.3 21.8 1.0
CD2 B:LEU322 4.4 32.4 1.0
CG B:TYR181 4.5 18.5 1.0
CD B:LYS184 4.7 26.5 1.0
NZ B:LYS299 4.7 56.3 1.0
C B:ALA180 4.8 17.1 1.0
O B:GLU177 4.8 18.6 1.0
O B:HOH747 4.8 36.1 1.0

Chlorine binding site 10 out of 11 in 9d6z

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Chlorine binding site 10 out of 11 in the Crystal Structure of Human Prostaglandin Reductase 1 (PTGR1) in Complex with Methotrexate (Orthorhombic C Form)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of Crystal Structure of Human Prostaglandin Reductase 1 (PTGR1) in Complex with Methotrexate (Orthorhombic C Form) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl405

b:67.6
occ:1.00
 NZ B:LYS165 3.2 50.4 1.0
CE B:LYS165 3.9 41.7 1.0
OH B:TYR130 4.1 24.6 1.0
CH2 B:TRP290 4.2 22.1 1.0
OD2 B:ASP286 4.2 29.7 1.0
CD1 B:LEU134 4.3 24.4 1.0
CZ2 B:TRP290 4.4 25.0 1.0
CZ B:TYR130 4.8 23.9 1.0
O B:HOH581 4.9 45.4 1.0
CE2 B:TYR130 5.0 20.2 1.0

Reference:

P.Enayati, S.Lovell, A.Cooper, L.Liu, K.P.Battaile. Crystal Structure of Human Prostaglandin Reductase 1 (PTGR1) in Complex with Methotrexate (Orthorhombic C Form) To Be Published.
Page generated: Tue Aug 26 20:05:51 2025

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