Structure of PDB 1hdq Chain A Binding Site BS01

Receptor Information
>1hdq 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]
ARSTNTFNYATYHTLDEIYDFMDLLVAEHPQLVSKLQIGRSYEGRPIYVL
KFSTGGSNRPAIWIDLGIHSREWITQATGVWFAKKFTEDYGQDPSFTAIL
DSMDIFLEIVTNPDGFAFTHSQNRLWRKTRSVTSSSLCVGVDANRNWDAG
FGKAGASSSPCSETYHGKYANSEVEVKSIVDFVKDHGNFKAFLSIHSYSQ
LLLYPYGYTTQSIPDKTELNQVAKSAVEALKSLYGTSYKYGSIITTIYQA
SGGSIDWSYNQGIKYSFTFELRDTGRYGFLLPASQIIPTAQETWLGVLTI
MEHTLNN
Ligand information
Ligand IDINF
InChIInChI=1S/C10H12N2O4/c13-9(14)8(11-10(15)12-16)6-7-4-2-1-3-5-7/h1-5,8,16H,6H2,(H,13,14)(H2,11,12,15)/t8-/m1/s1
InChIKeyIOFPEOPOAMOMBE-MRVPVSSYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC(C(=O)O)NC(=O)NO
CACTVS 3.341ONC(=O)N[CH](Cc1ccccc1)C(O)=O
CACTVS 3.341ONC(=O)N[C@H](Cc1ccccc1)C(O)=O
ACDLabs 10.04O=C(O)C(NC(=O)NO)Cc1ccccc1
OpenEye OEToolkits 1.5.0c1ccc(cc1)C[C@H](C(=O)O)NC(=O)NO
FormulaC10 H12 N2 O4
NameD-[(N-HYDROXYAMINO)CARBONYL]PHENYLALANINE
ChEMBL
DrugBankDB04316
ZINCZINC000003872182
PDB chain1hdq Chain A Residue 1308 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1hdq Insight Into the Stereochemistry in the Inhibition of Carboxypeptidase a with N-(Hydroxyaminocarbonyl)Phenylalanine: Binding Modes of an Enantiomeric Pair of the Inhibitor to Carboxypeptidase A
Resolution2.3 Å
Binding residue
(original residue number in PDB)		R145 H196 I247 Y248 E270
Binding residue
(residue number reindexed from 1)		R145 H196 I247 Y248 E270
Annotation score1
Binding affinityMOAD: Ki=1.5uM
PDBbind-CN: -logKd/Ki=5.82,Ki=1.5uM
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:1hdq, PDBe:1hdq, PDBj:1hdq
PDBsum1hdq
PubMed11937361
UniProtP00730|CBPA1_BOVIN Carboxypeptidase A1 (Gene Name=CPA1)

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