Structure of PDB 3wab Chain A Binding Site BS03

Receptor Information
>3wab 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 IDDDW
InChIInChI=1S/C8H17NO2S/c9-5-3-1-2-4-7(6-12)8(10)11/h7,12H,1-6,9H2,(H,10,11)/t7-/m0/s1
InChIKeyOWVFNXQLXNWAHW-ZETCQYMHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C(CC[C@@H](CS)C(=O)O)CCN
ACDLabs 12.01O=C(O)C(CCCCCN)CS
CACTVS 3.370NCCCCC[CH](CS)C(O)=O
CACTVS 3.370NCCCCC[C@@H](CS)C(O)=O
OpenEye OEToolkits 1.7.6C(CCC(CS)C(=O)O)CCN
FormulaC8 H17 N O2 S
Name(2R)-7-amino-2-(sulfanylmethyl)heptanoic acid
ChEMBL
DrugBank
ZINCZINC000095552516
PDB chain3wab Chain A Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3wab Structural basis for inhibition of carboxypeptidase B by selenium-containing inhibitor: selenium coordinates to zinc in enzyme.
Resolution2.154 Å
Binding residue
(original residue number in PDB)		H69 R127 N144 R145 H196 S207 Y248 D255 E270
Binding residue
(residue number reindexed from 1)		H64 R122 N139 R140 H192 S203 Y244 D251 E266
Annotation score2
Binding affinityPDBbind-CN: -logKd/Ki=7.47,IC50=34nM
BindingDB: IC50=3.6nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:3wab, PDBe:3wab, PDBj:3wab
PDBsum3wab
PubMed24010887
UniProtP09955|CBPB1_PIG Carboxypeptidase B (Gene Name=CPB1)

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