Structure of PDB 8cpa Chain A Binding Site BS02

Receptor Information
>8cpa Chain A (length=307) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ARSTNTFNYATYHTLDEIYDFMDLLVAQHPELVSKLQIGRSYEGRPIYVL
KFSTGGSNRPAIWIDLGIHSREWITQATGVWFAKKFTENYGQNPSFTAIL
DSMDIFLEIVTNPNGFAFTHSENRLWRKTRSVTSSSLCVGVDANRNWDAG
FGKAGASSSPCSETYHGKYANSEVEVKSIVDFVKNHGNFKAFLSIHSYSQ
LLLYPYGYTTQSIPDKTELNQVAKSAVAALKSLYGTSYKYGSIITTIYQA
SGGSIDWSYNQGIKYSFTFELRDTGRYGFLLPASQIIPTAQETWLGVLTI
MEHTVNN
Ligand information
Ligand IDAGF
InChIInChI=1S/C21H25N2O8P/c1-15(23-21(27)30-13-17-10-6-3-7-11-17)19(24)22-14-32(28,29)31-18(20(25)26)12-16-8-4-2-5-9-16/h2-11,15,18H,12-14H2,1H3,(H,22,24)(H,23,27)(H,25,26)(H,28,29)/t15-,18-/m0/s1
InChIKeyICACWKLCNCPHAM-YJBOKZPZSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[C@H](NC(=O)OCc1ccccc1)C(=O)NC[P@](O)(=O)O[C@@H](Cc2ccccc2)C(O)=O
OpenEye OEToolkits 1.5.0CC(C(=O)NCP(=O)(O)OC(Cc1ccccc1)C(=O)O)NC(=O)OCc2ccccc2
CACTVS 3.341C[CH](NC(=O)OCc1ccccc1)C(=O)NC[P](O)(=O)O[CH](Cc2ccccc2)C(O)=O
OpenEye OEToolkits 1.5.0C[C@@H](C(=O)NC[P@@](=O)(O)O[C@@H](Cc1ccccc1)C(=O)O)NC(=O)OCc2ccccc2
ACDLabs 10.04O=C(O)C(OP(=O)(O)CNC(=O)C(NC(=O)OCc1ccccc1)C)Cc2ccccc2
FormulaC21 H25 N2 O8 P
NameO-(((1R)-((N-(PHENYL-METHOXY-CARBONYL)-ALANYL)-AMINO)METHYL)HYDROXYPHOSPHINYL)3-L-PHENYLLACTATE
ChEMBL
DrugBankDB07351
ZINCZINC000034930450
PDB chain8cpa Chain A Residue 309 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8cpa Comparison of the structures of three carboxypeptidase A-phosphonate complexes determined by X-ray crystallography.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		H69 E72 R127 N144 R145 H196 S197 Y198 I243 Y248 A250 E270
Binding residue
(residue number reindexed from 1)		H69 E72 R127 N144 R145 H196 S197 Y198 I243 Y248 A250 E270
Annotation score1
Binding affinityMOAD: Ki=710pM
PDBbind-CN: -logKd/Ki=9.15,Ki=710pM
Enzymatic activity
Catalytic site (original residue number in PDB) H69 E72 R127 H196 E270
Catalytic site (residue number reindexed from 1) H69 E72 R127 H196 E270
Enzyme Commision number 3.4.17.1: carboxypeptidase A.
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:8cpa, PDBe:8cpa, PDBj:8cpa
PDBsum8cpa
PubMed1868092
UniProtP00730|CBPA1_BOVIN Carboxypeptidase A1 (Gene Name=CPA1)

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