Structure of PDB 3wc7 Chain A Binding Site BS03

Receptor Information
>3wc7 Chain A (length=304) Species: 9823 (Sus scrofa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GHSYEKYNNWETIEAWTKQVTSENPDLISRTAIGTTFLGNNIYLLKVGKP
GPNKPAIFMDCGFHAREWISHAFCQWFVREAVLTYGYESHMTEFLNKLDF
YVLPVLNIDGYIYTWTKNRMWRKTRSTNAGTTCIGTDPNRNFDAGWCTTG
ASTDPCDETYCGSAAESEKETKALADFIRNNLSSIKAYLTIHSYSQMILY
PYSYDYKLPENNAELNNLAKAAVKELATLYGTKYTYGPGATTIYPAAGGS
DDWAYDQGIKYSFTFELRDKGRYGFILPESQIQATCEETMLAIKYVTNYV
LGHL
Ligand information
Ligand IDEF1
InChIInChI=1S/C21H35N2O5P/c1-16(2)20(23-19(24)13-12-17-9-5-3-6-10-17)29(27,28)15-18(21(25)26)11-7-4-8-14-22/h3,5-6,9-10,16,18,20H,4,7-8,11-15,22H2,1-2H3,(H,23,24)(H,25,26)(H,27,28)/t18-,20-/m1/s1
InChIKeyDEWOTLFUKYSXIE-UYAOXDASSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC(C)[CH](NC(=O)CCc1ccccc1)[P](O)(=O)C[CH](CCCCCN)C(O)=O
CACTVS 3.370CC(C)[C@H](NC(=O)CCc1ccccc1)[P](O)(=O)C[C@@H](CCCCCN)C(O)=O
OpenEye OEToolkits 1.7.6CC(C)[C@H](NC(=O)CCc1ccccc1)P(=O)(C[C@@H](CCCCCN)C(=O)O)O
OpenEye OEToolkits 1.7.6CC(C)C(NC(=O)CCc1ccccc1)P(=O)(CC(CCCCCN)C(=O)O)O
ACDLabs 12.01O=C(O)C(CCCCCN)CP(=O)(O)C(NC(=O)CCc1ccccc1)C(C)C
FormulaC21 H35 N2 O5 P
Name(2S)-7-amino-2-{[(R)-hydroxy{(1R)-2-methyl-1-[(3-phenylpropanoyl)amino]propyl}phosphoryl]methyl}heptanoic acid;
EF6265
ChEMBLCHEMBL2164463
DrugBank
ZINCZINC000003938462
PDB chain3wc7 Chain A Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3wc7 Structural basis for inhibition of carboxypeptidase B by selenium-containing inhibitor: selenium coordinates to zinc in enzyme.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		H69 E72 R127 N144 R145 H196 S197 Y198 S207 I247 Y248 D255 E270 F279
Binding residue
(residue number reindexed from 1)		H64 E67 R122 N139 R140 H192 S193 Y194 S203 I243 Y244 D251 E266 F275
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.26,IC50=5.5nM
BindingDB: IC50=4.9nM
Enzymatic activity
Catalytic site (original residue number in PDB) H69 E72 R127 H196 E270
Catalytic site (residue number reindexed from 1) H64 E67 R122 H192 E266
Enzyme Commision number 3.4.17.2: carboxypeptidase B.
Gene Ontology
Molecular Function
GO:0004181 metallocarboxypeptidase activity
GO:0008270 zinc ion binding
Biological Process
GO:0006508 proteolysis

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3wc7, PDBe:3wc7, PDBj:3wc7
PDBsum3wc7
PubMed24010887
UniProtP09955|CBPB1_PIG Carboxypeptidase B (Gene Name=CPB1)

[Back to BioLiP]