Structure of PDB 6cpa Chain A Binding Site BS02

Receptor Information
>6cpa 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 IDZAF
InChIInChI=1S/C22H27N2O8P/c1-15(23-22(28)31-14-18-11-7-4-8-12-18)20(25)24-16(2)33(29,30)32-19(21(26)27)13-17-9-5-3-6-10-17/h3-12,15-16,19H,13-14H2,1-2H3,(H,23,28)(H,24,25)(H,26,27)(H,29,30)/t15-,16+,19-/m0/s1
InChIKeyUPJNMOBJDSFRTI-FCEWJHQRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@@H](C(=O)N[C@@H](C)[P@@](=O)(O)O[C@@H](Cc1ccccc1)C(=O)O)NC(=O)OCc2ccccc2
CACTVS 3.341C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)[P@](O)(=O)O[C@@H](Cc2ccccc2)C(O)=O
ACDLabs 10.04O=C(O)C(OP(=O)(O)C(NC(=O)C(NC(=O)OCc1ccccc1)C)C)Cc2ccccc2
CACTVS 3.341C[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](C)[P](O)(=O)O[CH](Cc2ccccc2)C(O)=O
OpenEye OEToolkits 1.5.0CC(C(=O)NC(C)P(=O)(O)OC(Cc1ccccc1)C(=O)O)NC(=O)OCc2ccccc2
FormulaC22 H27 N2 O8 P
NameO-(((1R)-((N-PHENYLMETHOXYCARBONYL-L-ALANYL)AMINO)ETHYL)HYDROXYPHOSPHONO)-L-BENZYLACETIC ACID
ChEMBL
DrugBankDB08762
ZINCZINC000039313129
PDB chain6cpa 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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PDB6cpa Crystal structure of the complex of carboxypeptidase A with a strongly bound phosphonate in a new crystalline form: comparison with structures of other complexes.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		H69 E72 R127 N144 R145 E163 H196 I243 Y248 A250 E270
Binding residue
(residue number reindexed from 1)		H69 E72 R127 N144 R145 E163 H196 I243 Y248 A250 E270
Annotation score1
Binding affinityMOAD: Ki=3pM
PDBbind-CN: -logKd/Ki=11.52,Ki=3pM
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:6cpa, PDBe:6cpa, PDBj:6cpa
PDBsum6cpa
PubMed2386784
UniProtP00730|CBPA1_BOVIN Carboxypeptidase A1 (Gene Name=CPA1)

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