Structure of PDB 1zg7 Chain B Binding Site BS02

Receptor Information
>1zg7 Chain B (length=305) Species: 9823 (Sus scrofa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TGHSYEKYNNWETIEAWTKQVTSENPDLISRTAIGTTFLGNNIYLLKVGK
PGPNKPAIFMDCGFHAREWISHAFCQWFVREAVLTYGYESHMTEFLNKLD
FYVLPVLNIDGYIYTWTKNRMWRKTRSTNAGTTCIGTDPNRNFDAGWCTT
GASTDPCDETYCGSAAESEKETKALADFIRNNLSSIKAYLTIHSYSQMIL
YPYSYDYKLPENNAELNNLAKAAVKELATLYGTKYTYGPGATTIYPAAGG
SDDWAYDQGIKYSFTFELRDKGRYGFILPESQIQATCEETMLAIKYVTNY
VLGHL
Ligand information
Ligand IDP20
InChIInChI=1S/C10H12ClN3O2S/c11-8-2-1-5(14-10(12)13)3-6(8)7(4-17)9(15)16/h1-3,7,17H,4H2,(H,15,16)(H4,12,13,14)/t7-/m1/s1
InChIKeyDDXTYELBFUMBFH-SSDOTTSWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c(cc1NC(=N)N)[C@@H](CS)C(=O)O)Cl
ACDLabs 10.04Clc1ccc(cc1C(C(=O)O)CS)NC(=[N@H])N
OpenEye OEToolkits 1.5.0c1cc(c(cc1NC(=N)N)C(CS)C(=O)O)Cl
CACTVS 3.341NC(=N)Nc1ccc(Cl)c(c1)[CH](CS)C(O)=O
CACTVS 3.341NC(=N)Nc1ccc(Cl)c(c1)[C@@H](CS)C(O)=O
FormulaC10 H12 Cl N3 O2 S
Name2-(5-{[AMINO(IMINO)METHYL]AMINO}-2-CHLOROPHENYL)-3-SULFANYLPROPANOIC ACID
ChEMBL
DrugBank
ZINCZINC000016051730
PDB chain1zg7 Chain B Residue 501 [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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PDB1zg7 Crystal structures of potent thiol-based inhibitors bound to carboxypeptidase b.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		H69 R127 N144 R145 H196 S207 D255 T268 E270
Binding residue
(residue number reindexed from 1)		H65 R123 N140 R141 H193 S204 D252 T265 E267
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H69 E72 R127 H196 E270
Catalytic site (residue number reindexed from 1) H65 E68 R123 H193 E267
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:1zg7, PDBe:1zg7, PDBj:1zg7
PDBsum1zg7
PubMed15982000
UniProtP09955|CBPB1_PIG Carboxypeptidase B (Gene Name=CPB1)

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