Structure of PDB 1cps Chain A Binding Site BS02

Receptor Information
>1cps 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 IDCPM
InChIInChI=1S/C11H16N2O2S/c1-16(12,13)8-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10,12-13H,7-8H2,1H3,(H,14,15)/t10-/m1/s1
InChIKeyFKHYVJWYNYZPCA-SNVBAGLBSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)C(CS(=N)(=N)C)Cc1ccccc1
OpenEye OEToolkits 1.5.0CS(=N)(=N)C[C@@H](Cc1ccccc1)C(=O)O
CACTVS 3.341C[S](=N)(=N)C[C@@H](Cc1ccccc1)C(O)=O
CACTVS 3.341C[S](=N)(=N)C[CH](Cc1ccccc1)C(O)=O
OpenEye OEToolkits 1.5.0CS(=N)(=N)CC(Cc1ccccc1)C(=O)O
FormulaC11 H16 N2 O2 S
NameS-(2-CARBOXY-3-PHENYLPROPYL)THIODIIMINE-S-METHANE
ChEMBL
DrugBank
ZINCZINC000003874901
PDB chain1cps Chain A Residue 588 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1cps Structural comparison of sulfodiimine and sulfonamide inhibitors in their complexes with zinc enzymes.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		N144 R145 H196 I243 T268 E270
Binding residue
(residue number reindexed from 1)		N144 R145 H196 I243 T268 E270
Annotation score1
Binding affinityMOAD: Ki=0.22uM
PDBbind-CN: -logKd/Ki=6.66,Ki=0.22uM
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:1cps, PDBe:1cps, PDBj:1cps
PDBsum1cps
PubMed1527041
UniProtP00730|CBPA1_BOVIN Carboxypeptidase A1 (Gene Name=CPA1)

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