Structure of PDB 3i1u Chain A Binding Site BS02

Receptor Information
>3i1u Chain A (length=303) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STNTFNYATYHTLDEIYDFMDLLVAEHPQLVSKLQIGRSYEGRPIYVLKF
STGGSNRPAIWIDLGIHSREWITQATGVWFAKKFTEDYGQDPSFTAILDS
MDIFLEIVTNPDGFAFTHSQNRLWRKTRSVTSSSLCVGVDANRNWDAGFG
KAGASSSPCSETYHGKYANSEVEVKSIVDFVKDHGNFKAFLSIHSYSQLL
LYPYGYTTQSIPDKTELNQVAKSAVAALKSLYGTSYKYGSIITTIYQASG
GSIDWSYNQGIKYSFTFELRDTGRYGFLLPASQIIPTAQETWLGVLTIME
HTV
Ligand information
Ligand IDBTW
InChIInChI=1S/C11H14O2S/c1-8(14)10(11(12)13)7-9-5-3-2-4-6-9/h2-6,8,10,14H,7H2,1H3,(H,12,13)/t8-,10-/m1/s1
InChIKeyLYLMADGMEFUMHJ-PSASIEDQSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C(Cc1ccccc1)C(=O)O)S
CACTVS 3.341C[CH](S)[CH](Cc1ccccc1)C(O)=O
ACDLabs 10.04O=C(O)C(C(S)C)Cc1ccccc1
OpenEye OEToolkits 1.5.0C[C@H]([C@@H](Cc1ccccc1)C(=O)O)S
CACTVS 3.341C[C@@H](S)[C@@H](Cc1ccccc1)C(O)=O
FormulaC11 H14 O2 S
Name(2S,3R)-2-benzyl-3-sulfanylbutanoic acid;
(2S,3R)-2-benzyl-3-mercaptobutanoic acid
ChEMBL
DrugBank
ZINCZINC000058626914
PDB chain3i1u Chain A Residue 402 [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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PDB3i1u The X-ray structure of carboxypeptidase A inhibited by a thiirane mechanism-based inhibitor
Resolution1.391 Å
Binding residue
(original residue number in PDB)		H69 R127 N144 R145 H196 I243 Y248 A250 T268 E270
Binding residue
(residue number reindexed from 1)		H67 R125 N142 R143 H194 I241 Y246 A248 T266 E268
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H69 E72 R127 H196 E270
Catalytic site (residue number reindexed from 1) H67 E70 R125 H194 E268
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:3i1u, PDBe:3i1u, PDBj:3i1u
PDBsum3i1u
PubMed19895506
UniProtP00730|CBPA1_BOVIN Carboxypeptidase A1 (Gene Name=CPA1)

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