Structure of PDB 1iy7 Chain A Binding Site BS02

Receptor Information
>1iy7 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]
ARSTNTFNYATYHTLDEIYDFMDLLVAQHPELVSKLQIGRSYEGRPIYVL
KFSTGGSNRPAIWIDLGIHSREWITQATGVWFAKKFTENYGQNPSFTAIL
DSMDIFLEIVTNPNGFAFTHSENRLWRKTRSVTSSSLCVGVDANRNWDAG
FGKAGASSSPCSETYHGKYANSEVEVKSIVDFVKNHGNFKAFLSIHSYSQ
LLLYPYGYTTQSIPDKTELNQVAKSAVAALKSLYGTSYKYGSIITTIYQA
SGGSIDWSYNQGIKYSFTFELRDTGRYGFLLPASQIIPTAQETWLGVLTI
MEHTVNN
Ligand information
Ligand IDCXA
InChIInChI=1S/C9H12N2O4S/c10-16(14,15)11-8(9(12)13)6-7-4-2-1-3-5-7/h1-5,8,11H,6H2,(H,12,13)(H2,10,14,15)/t8-/m0/s1
InChIKeyPHGMHLLGXKQIDY-QMMMGPOBSA-N
SMILES
SoftwareSMILES
CACTVS 3.341N[S](=O)(=O)N[CH](Cc1ccccc1)C(O)=O
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC(C(=O)O)NS(=O)(=O)N
OpenEye OEToolkits 1.5.0c1ccc(cc1)C[C@@H](C(=O)O)NS(=O)(=O)N
ACDLabs 10.04O=S(=O)(NC(C(=O)O)Cc1ccccc1)N
CACTVS 3.341N[S](=O)(=O)N[C@@H](Cc1ccccc1)C(O)=O
FormulaC9 H12 N2 O4 S
NamePHENYLALANINE-N-SULFONAMIDE
ChEMBLCHEMBL422668
DrugBankDB03012
ZINC
PDB chain1iy7 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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PDB1iy7 Sulfamide-Based Inhibitors for Carboxypeptidase A. Novel Type Transition State Analogue Inhibitors for Zinc Proteases
Resolution2.0 Å
Binding residue
(original residue number in PDB)		H69 E72 R127 N144 R145 I243 Y248 A250 T268 E270
Binding residue
(residue number reindexed from 1)		H69 E72 R127 N144 R145 I243 Y248 A250 T268 E270
Annotation score1
Binding affinityMOAD: Ki=0.64uM
PDBbind-CN: -logKd/Ki=6.19,Ki=0.64uM
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:1iy7, PDBe:1iy7, PDBj:1iy7
PDBsum1iy7
PubMed12431056
UniProtP00730|CBPA1_BOVIN Carboxypeptidase A1 (Gene Name=CPA1)

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