Structure of PDB 5j1q Chain A Binding Site BS02

Receptor Information
>5j1q Chain A (length=304) Species: 9823 (Sus scrofa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GHSYEKYNNWETIEAWTKQVTSENPDLISRTAIGTTFLGNNIYLLKVGKP
GPNKPAIFMDCGFHAREWISHAFCQWFVREAVLTYGYESHMTEFLNKLDF
YVLPVLNIDGYIYTWTKNRMWRKTRSTNAGTTCIGTDPNRNFDAGWCTTG
ASTDPCDETYCGSAAESEKETKALADFIRNNLSSIKAYLTIHSYSQMILY
PYSYDYKLPENNAELNNLAKAAVKELATLYGTKYTYGPGATTIYPAAGGS
DDWAYDQGIKYSFTFELRDKGRYGFILPESQIQATCEETMLAIKYVTNYV
LGHL
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 chain5j1q 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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PDB5j1q Carboxypeptidase B with Sulphamoil Phenylalanine
Resolution1.74 Å
Binding residue
(original residue number in PDB)		H69 E72 R127 N144 R145 H196 S207 Y248 A250 D255 T268 E270
Binding residue
(residue number reindexed from 1)		H64 E67 R122 N139 R140 H192 S203 Y244 A246 D251 T264 E266
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H69 E72 R127 H196 E270
Catalytic site (residue number reindexed from 1) H64 E67 R122 H192 E266
Enzyme Commision number 3.4.17.2: carboxypeptidase B.
Gene Ontology
Molecular Function
GO:0004181 metallocarboxypeptidase activity
GO:0008270 zinc ion binding
Biological Process
GO:0006508 proteolysis

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:5j1q, PDBe:5j1q, PDBj:5j1q
PDBsum5j1q
PubMed
UniProtP09955|CBPB1_PIG Carboxypeptidase B (Gene Name=CPB1)

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