Structure of PDB 4iav Chain A Binding Site BS02

Receptor Information
>4iav Chain A (length=323) Species: 2026 (Thermoactinomyces vulgaris) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DFPSYDSGYHNYNEMVNKINTVASNYPNIVKKFSIGKSYEGRELWAVKIS
DNVGTDENEPEVLYTALHHAREHLTVEMALYTLDLFTQNYNLDSRITNLV
NNREIYIVFNINPDGGEYDISSGSYKSWRKNRQPNSGSSYVGTDLNRNYG
YKWGCCGGSSGSPSSETYRGRSAFSAPETAAMRDFINSRVVGGKQQIKTL
ITFHTYSELILYPYSYTYTDVPSDMTQDDFNVFKTMANTMAQTNGYTPQQ
GSDLYIADGGMDDWAYGQHKIFAFTFEMYPTSYNPGFYPPDEVIGRETSR
NKEAVLYVAEKADCPYSVIGKSC
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 chain4iav 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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PDB4iav G215S, A251G, T257A, D260G, T262D mutant of carboxypeptidase T from Thermoactinomyces vulgaris with N-Sulfamoyl-L-phenylalanine
Resolution1.35 Å
Binding residue
(original residue number in PDB)		H69 E72 R129 N146 R147 H204 L211 Y255 A257 E277
Binding residue
(residue number reindexed from 1)		H69 E72 R129 N146 R147 H204 L211 Y255 A257 E277
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H69 E72 R129 H204 E277
Catalytic site (residue number reindexed from 1) H69 E72 R129 H204 E277
Enzyme Commision number 3.4.17.18: carboxypeptidase T.
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:4iav, PDBe:4iav, PDBj:4iav
PDBsum4iav
PubMed
UniProtP29068|CBPT_THEVU Carboxypeptidase T (Gene Name=cpt)

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