Structure of PDB 1hdu Chain B Binding Site BS02

Receptor Information
>1hdu Chain B (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 IDING
InChIInChI=1S/C10H12N2O3/c11-10(15)12-8(9(13)14)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,13,14)(H3,11,12,15)/t8-/m0/s1
InChIKeyIPWQOZCSQLTKOI-QMMMGPOBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC(C(=O)O)NC(=O)N
OpenEye OEToolkits 1.5.0c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)N
CACTVS 3.341NC(=O)N[CH](Cc1ccccc1)C(O)=O
CACTVS 3.341NC(=O)N[C@@H](Cc1ccccc1)C(O)=O
ACDLabs 10.04O=C(O)C(NC(=O)N)Cc1ccccc1
FormulaC10 H12 N2 O3
NameD-[(AMINO)CARBONYL]PHENYLALANINE
ChEMBL
DrugBankDB04058
ZINCZINC000003581319
PDB chain1hdu Chain B Residue 1309 [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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PDB1hdu 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
Resolution1.75 Å
Binding residue
(original residue number in PDB)		H69 E72 R127 N144 R145 I243 A250 T268 E270
Binding residue
(residue number reindexed from 1)		H69 E72 R127 N144 R145 I243 A250 T268 E270
Annotation score1
Binding affinityMOAD: Ki=19uM
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:1hdu, PDBe:1hdu, PDBj:1hdu
PDBsum1hdu
PubMed11937361
UniProtP00730|CBPA1_BOVIN Carboxypeptidase A1 (Gene Name=CPA1)

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