Atomistry » Chlorine » PDB 4c8d-4cea » 4cdc
Atomistry »
  Chlorine »
    PDB 4c8d-4cea »
      4cdc »

Chlorine in PDB 4cdc: Human DPP1 in Complex with (2S)-2-Amino-N-((1S)-1-Cyano-2-( 4-Phenylphenyl)Ethyl)Butanamide

Enzymatic activity of Human DPP1 in Complex with (2S)-2-Amino-N-((1S)-1-Cyano-2-( 4-Phenylphenyl)Ethyl)Butanamide

All present enzymatic activity of Human DPP1 in Complex with (2S)-2-Amino-N-((1S)-1-Cyano-2-( 4-Phenylphenyl)Ethyl)Butanamide:
3.4.14.1;

Protein crystallography data

The structure of Human DPP1 in Complex with (2S)-2-Amino-N-((1S)-1-Cyano-2-( 4-Phenylphenyl)Ethyl)Butanamide, PDB code: 4cdc was solved by J.Debreczeni, K.Edman, M.Furber, A.Tiden, P.Gardiner, T.Mete, R.Ford, I.Millichip, L.Stein, A.Mather, E.Kinchin, C.Luckhurst, P.Cage, H.Sanghanee, J.Breed, L.Wissler, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 2.40
Space group P 31
Cell size a, b, c (Å), α, β, γ (°) 84.276, 84.276, 224.626, 90.00, 90.00, 120.00
R / Rfree (%) 19.068 / 23.25

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Human DPP1 in Complex with (2S)-2-Amino-N-((1S)-1-Cyano-2-( 4-Phenylphenyl)Ethyl)Butanamide (pdb code 4cdc). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Human DPP1 in Complex with (2S)-2-Amino-N-((1S)-1-Cyano-2-( 4-Phenylphenyl)Ethyl)Butanamide, PDB code: 4cdc:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 4cdc

Go back to Chlorine Binding Sites List in 4cdc
Chlorine binding site 1 out of 4 in the Human DPP1 in Complex with (2S)-2-Amino-N-((1S)-1-Cyano-2-( 4-Phenylphenyl)Ethyl)Butanamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human DPP1 in Complex with (2S)-2-Amino-N-((1S)-1-Cyano-2-( 4-Phenylphenyl)Ethyl)Butanamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1370

b:8.5
occ:1.00
 OH B:TYR323 2.9 15.6 1.0
N B:TYR280 3.3 14.2 1.0
CB B:TYR280 3.4 14.2 1.0
CE1 B:TYR323 3.5 14.7 1.0
CZ B:TYR323 3.6 15.0 1.0
CB B:PHE278 3.7 16.9 1.0
O C:HOH2008 3.7 21.2 1.0
CG2 C:VAL431 3.7 14.7 1.0
N B:PRO279 3.8 15.3 1.0
CD B:PRO279 3.8 15.4 1.0
CD1 C:ILE429 3.9 17.3 1.0
CA B:TYR280 3.9 14.0 1.0
C B:PHE278 4.0 15.9 1.0
CG1 C:ILE429 4.1 16.7 1.0
CD1 B:PHE278 4.1 17.4 1.0
CA B:PHE278 4.2 16.8 1.0
C B:PRO279 4.3 14.3 1.0
CG B:PHE278 4.4 17.5 1.0
CA B:PRO279 4.4 14.8 1.0
CB B:PRO279 4.5 14.5 1.0
CG B:PRO279 4.5 15.0 1.0
O B:PHE278 4.7 15.8 1.0
CG B:TYR280 4.7 14.0 1.0
CD1 B:TYR323 4.8 14.3 1.0
CE2 B:TYR323 4.9 15.0 1.0

Chlorine binding site 2 out of 4 in 4cdc

Go back to Chlorine Binding Sites List in 4cdc
Chlorine binding site 2 out of 4 in the Human DPP1 in Complex with (2S)-2-Amino-N-((1S)-1-Cyano-2-( 4-Phenylphenyl)Ethyl)Butanamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human DPP1 in Complex with (2S)-2-Amino-N-((1S)-1-Cyano-2-( 4-Phenylphenyl)Ethyl)Butanamide within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cl1369

b:14.5
occ:1.00
 N E:TYR280 3.2 13.5 1.0
OH E:TYR323 3.5 13.0 1.0
CB E:PHE278 3.5 16.8 1.0
CB E:TYR280 3.5 13.0 1.0
N E:PRO279 3.6 15.3 1.0
CD E:PRO279 3.6 15.5 1.0
CG2 F:VAL431 3.7 14.4 1.0
CE1 E:TYR323 3.8 12.5 1.0
C E:PHE278 3.9 15.9 1.0
CD2 E:PHE278 3.9 17.1 1.0
CA E:TYR280 3.9 13.1 1.0
CD1 F:ILE429 4.0 16.8 1.0
CA E:PHE278 4.0 16.9 1.0
CZ E:TYR323 4.1 12.6 1.0
C E:PRO279 4.1 14.0 1.0
CB E:PRO279 4.1 14.5 1.0
CA E:PRO279 4.1 14.7 1.0
CG1 F:ILE429 4.2 16.2 1.0
CG E:PHE278 4.2 17.4 1.0
CG E:PRO279 4.3 15.0 1.0
O E:PHE278 4.6 15.8 1.0
O F:ILE429 4.9 15.3 1.0
CG E:TYR280 4.9 12.8 1.0
CD1 E:TYR323 5.0 12.3 1.0

Chlorine binding site 3 out of 4 in 4cdc

Go back to Chlorine Binding Sites List in 4cdc
Chlorine binding site 3 out of 4 in the Human DPP1 in Complex with (2S)-2-Amino-N-((1S)-1-Cyano-2-( 4-Phenylphenyl)Ethyl)Butanamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Human DPP1 in Complex with (2S)-2-Amino-N-((1S)-1-Cyano-2-( 4-Phenylphenyl)Ethyl)Butanamide within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Cl1370

b:9.9
occ:1.00
 OH H:TYR323 3.3 15.5 1.0
N H:TYR280 3.3 14.6 1.0
CB H:TYR280 3.5 14.4 1.0
CE1 H:TYR323 3.6 14.8 1.0
CD H:PRO279 3.6 16.2 1.0
CB H:PHE278 3.6 18.0 1.0
CG2 I:VAL431 3.6 13.2 1.0
N H:PRO279 3.7 16.1 1.0
CD1 I:ILE429 3.8 15.7 1.0
CZ H:TYR323 3.9 15.1 1.0
C H:PHE278 4.0 16.9 1.0
CA H:TYR280 4.0 14.3 1.0
CG1 I:ILE429 4.1 15.1 1.0
CD2 H:PHE278 4.1 18.5 1.0
CA H:PHE278 4.2 17.9 1.0
C H:PRO279 4.3 14.9 1.0
CG H:PHE278 4.3 18.6 1.0
CA H:PRO279 4.4 15.5 1.0
CB H:PRO279 4.4 15.3 1.0
CG H:PRO279 4.5 15.8 1.0
CD1 H:TYR323 4.7 14.5 1.0
O H:PHE278 4.8 16.8 1.0
CB I:VAL431 4.9 12.9 1.0
CG H:TYR280 4.9 14.3 1.0
CG2 G:ILE63 4.9 14.9 1.0

Chlorine binding site 4 out of 4 in 4cdc

Go back to Chlorine Binding Sites List in 4cdc
Chlorine binding site 4 out of 4 in the Human DPP1 in Complex with (2S)-2-Amino-N-((1S)-1-Cyano-2-( 4-Phenylphenyl)Ethyl)Butanamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Human DPP1 in Complex with (2S)-2-Amino-N-((1S)-1-Cyano-2-( 4-Phenylphenyl)Ethyl)Butanamide within 5.0Å range:
probe atom residue distance (Å) B Occ
K:Cl1371

b:13.1
occ:1.00
 N K:TYR280 3.1 13.7 1.0
OH K:TYR323 3.3 14.4 1.0
CB K:TYR280 3.4 13.3 1.0
CB K:PHE278 3.6 17.1 1.0
O L:HOH2011 3.6 20.6 1.0
N K:PRO279 3.6 15.5 1.0
CE1 K:TYR323 3.6 13.9 1.0
CD K:PRO279 3.7 15.7 1.0
CG2 L:VAL431 3.8 14.9 1.0
CA K:TYR280 3.9 13.3 1.0
CD2 K:PHE278 3.9 17.2 1.0
CD1 L:ILE429 3.9 17.4 1.0
CZ K:TYR323 3.9 14.1 1.0
C K:PHE278 4.0 16.2 1.0
CG1 L:ILE429 4.0 16.6 1.0
C K:PRO279 4.1 14.1 1.0
CA K:PHE278 4.1 17.2 1.0
CG K:PHE278 4.2 17.6 1.0
CA K:PRO279 4.2 14.9 1.0
CB K:PRO279 4.3 14.7 1.0
CG K:PRO279 4.4 15.3 1.0
O K:PHE278 4.7 16.1 1.0
CG K:TYR280 4.7 12.9 1.0
CD1 K:TYR323 4.8 13.6 1.0
O L:ILE429 5.0 16.4 1.0
CB L:VAL431 5.0 14.6 1.0

Reference:

M.Furber, P.Gardiner, A.K.Tiden, A.Mete, R.Ford, I.Millichip, L.Stein, A.Mather, E.Kinchin, C.Luckhurst, S.Barber, P.Cage, H.Sanganee, R.Austin, K.Chohan, R.Beri, B.Thong, A.Wallace, V.Oreffo, R.Hutchinson, S.Harper, J.Debreczeni, J.Breed, L.Wissler, K.Edman. Cathepsin C Inhibitors: Property Optimization and Identification of A Clinical Candidate. J.Med.Chem. V. 57 2357 2014.
ISSN: ISSN 0022-2623
PubMed: 24592859
DOI: 10.1021/JM401705G
Page generated: Sun Jul 21 11:03:19 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy