Structure of PDB 1bav Chain B Binding Site BS02

Receptor Information
>1bav 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 IDBIP
InChIInChI=1S/C10H11IO2/c11-7-9(10(12)13)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)/t9-/m0/s1
InChIKeyCRYXPGIJLMKFPX-VIFPVBQESA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC(=O)[C@H](CI)Cc1ccccc1
ACDLabs 10.04O=C(O)C(CI)Cc1ccccc1
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC(CI)C(=O)O
OpenEye OEToolkits 1.5.0c1ccc(cc1)C[C@@H](CI)C(=O)O
CACTVS 3.341OC(=O)[CH](CI)Cc1ccccc1
FormulaC10 H11 I O2
Name2-BENZYL-3-IODOPROPANOIC ACID
ChEMBL
DrugBankDB03441
ZINC
PDB chain1bav Chain B Residue 311 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1bav Crystallographic and computational insight on the mechanism of zinc-ion-dependent inactivation of carboxypeptidase a by 2-benzyl-3-iodopropanoate.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		N144 R145 H196 I243 A250 T268 E270
Binding residue
(residue number reindexed from 1)		N144 R145 H196 I243 A250 T268 E270
Annotation score1
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

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Molecular Function
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Biological Process
External links
PDB RCSB:1bav, PDBe:1bav, PDBj:1bav
PDBsum1bav
PubMed
UniProtP00730|CBPA1_BOVIN Carboxypeptidase A1 (Gene Name=CPA1)

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