Structure of PDB 3fvl Chain A Binding Site BS02

Receptor Information
>3fvl 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
MEHTVNN
Ligand information
Ligand IDBHK
InChIInChI=1S/C12H14O4/c13-8-11(14)7-10(12(15)16)6-9-4-2-1-3-5-9/h1-5,10,13H,6-8H2,(H,15,16)/t10-/m1/s1
InChIKeyHHXVRTWUQBYAFG-SNVBAGLBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)C[C@H](CC(=O)CO)C(=O)O
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC(CC(=O)CO)C(=O)O
CACTVS 3.341OCC(=O)C[CH](Cc1ccccc1)C(O)=O
CACTVS 3.341OCC(=O)C[C@@H](Cc1ccccc1)C(O)=O
ACDLabs 10.04O=C(CO)CC(C(=O)O)Cc1ccccc1
FormulaC12 H14 O4
Name(2R)-2-benzyl-5-hydroxy-4-oxopentanoic acid
ChEMBL
DrugBank
ZINCZINC000058631260
PDB chain3fvl Chain A Residue 311 [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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PDB3fvl Optical 2-benzyl-5-hydroxy4oxopentanoic acids against carboxypeptidase A: Synthesis, kinetic evaluation and X-ray crystallographic study
Resolution1.85 Å
Binding residue
(original residue number in PDB)		E72 N144 R145 H196 Y248 A250 G253 E270
Binding residue
(residue number reindexed from 1)		E72 N144 R145 H196 Y248 A250 G253 E270
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.07,Ki=0.86uM
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:3fvl, PDBe:3fvl, PDBj:3fvl
PDBsum3fvl
PubMed
UniProtP00730|CBPA1_BOVIN Carboxypeptidase A1 (Gene Name=CPA1)

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