Structure of PDB 1cbx Chain A Binding Site BS02

Receptor Information
>1cbx 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
KFSTGGSNRPAIWIDLGIHSREWITQATGVWFAKKFTENYGQNPSFTAIL
DSMDIFLEIVTNPNGFAFTHSENRLWRKTRSVTSSSLCVGVDANRNWDAG
FGKAGASSSPCSETYHGKYANSEVEVKSIVDFVKNHGNFKAFLSIHSYSQ
LLLYPYGYTTQSIPDKTELNQVAKSAVAALKSLYGTSYKYGSIITTIYQA
SGGSIDWSYNQGIKYSFTFELRDTGRYGFLLPASQIIPTAQETWLGVLTI
MEHTVNN
Ligand information
Ligand IDBZS
InChIInChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/t9-/m1/s1
InChIKeyGTOFKXZQQDSVFH-SECBINFHSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC(=O)C[C@@H](Cc1ccccc1)C(O)=O
OpenEye OEToolkits 1.5.0c1ccc(cc1)C[C@H](CC(=O)O)C(=O)O
ACDLabs 10.04O=C(O)CC(C(=O)O)Cc1ccccc1
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC(CC(=O)O)C(=O)O
CACTVS 3.341OC(=O)C[CH](Cc1ccccc1)C(O)=O
FormulaC11 H12 O4
NameL-BENZYLSUCCINIC ACID
ChEMBLCHEMBL259621
DrugBankDB07506
ZINCZINC000000291743
PDB chain1cbx Chain A Residue 500 [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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PDB1cbx Crystal structure of the complex between carboxypeptidase A and the biproduct analog inhibitor L-benzylsuccinate at 2.0 A resolution.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		H69 R127 N144 R145 H196 I243 Y248 E270
Binding residue
(residue number reindexed from 1)		H69 R127 N144 R145 H196 I243 Y248 E270
Annotation score1
Binding affinityMOAD: Ki=0.45uM
PDBbind-CN: -logKd/Ki=6.35,Ki=0.45uM
BindingDB: Ki=500nM
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:1cbx, PDBe:1cbx, PDBj:1cbx
PDBsum1cbx
PubMed1738164
UniProtP00730|CBPA1_BOVIN Carboxypeptidase A1 (Gene Name=CPA1)

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