Structure of PDB 1zg8 Chain C Binding Site BS02

Receptor Information
>1zg8 Chain C (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 IDL98
InChIInChI=1S/C10H13N3O2S/c11-10(12)13-7-3-1-2-6(4-7)8(5-16)9(14)15/h1-4,8,16H,5H2,(H,14,15)(H4,11,12,13)/t8-/m1/s1
InChIKeyYHBCRXAIIVZWEW-MRVPVSSYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC(=N)Nc1cccc(c1)[C@@H](CS)C(O)=O
ACDLabs 10.04O=C(O)C(c1cc(NC(=[N@H])N)ccc1)CS
OpenEye OEToolkits 1.5.0c1cc(cc(c1)NC(=N)N)[C@@H](CS)C(=O)O
CACTVS 3.341NC(=N)Nc1cccc(c1)[CH](CS)C(O)=O
OpenEye OEToolkits 1.5.0c1cc(cc(c1)NC(=N)N)C(CS)C(=O)O
FormulaC10 H13 N3 O2 S
Name(2R)-2-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL)-3-SULFANYLPROPANOIC ACID;
2-(3-GUANIDINOPHENYL)-3-MERCAPTOPROPANOIC ACID
ChEMBL
DrugBankDB04723
ZINCZINC000016051731
PDB chain1zg8 Chain C Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1zg8 Crystal structures of potent thiol-based inhibitors bound to carboxypeptidase b.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		H69 E72 N144 R145 H196 S207 I247 Y248 D255
Binding residue
(residue number reindexed from 1)		H64 E67 N139 R140 H192 S203 I243 Y244 D251
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
View graph for
Biological Process
External links
PDB RCSB:1zg8, PDBe:1zg8, PDBj:1zg8
PDBsum1zg8
PubMed15982000
UniProtP09955|CBPB1_PIG Carboxypeptidase B (Gene Name=CPB1)

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