Structure of PDB 2ctc Chain A Binding Site BS02

Receptor Information
>2ctc 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 IDHFA
InChIInChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1
InChIKeyVOXXWSYKYCBWHO-QMMMGPOBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC(C(=O)O)O
OpenEye OEToolkits 1.5.0c1ccc(cc1)C[C@@H](C(=O)O)O
ACDLabs 10.04O=C(O)C(O)Cc1ccccc1
CACTVS 3.341O[C@@H](Cc1ccccc1)C(O)=O
CACTVS 3.341O[CH](Cc1ccccc1)C(O)=O
FormulaC9 H10 O3
NameALPHA-HYDROXY-BETA-PHENYL-PROPIONIC ACID
ChEMBL
DrugBankDB02494
ZINCZINC000000388089
PDB chain2ctc Chain A Residue 309 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2ctc High-resolution structure of the complex between carboxypeptidase A and L-phenyl lactate.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		H69 N144 R145 I243 Y248 A250 E270
Binding residue
(residue number reindexed from 1)		H69 N144 R145 I243 Y248 A250 E270
Annotation score1
Binding affinityMOAD: Ki=0.13mM
PDBbind-CN: -logKd/Ki=3.89,Ki=0.13mM
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:2ctc, PDBe:2ctc, PDBj:2ctc
PDBsum2ctc
PubMed15299490
UniProtP00730|CBPA1_BOVIN Carboxypeptidase A1 (Gene Name=CPA1)

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