Structure of PDB 2pj5 Chain A Binding Site BS02

Receptor Information
>2pj5 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 ID11B
InChIInChI=1S/C23H31N4O7P/c1-2-3-5-13-19(27-23(30)33-15-16-9-6-4-7-10-16)35(31,32)34-20(21(28)29)17-11-8-12-18(14-17)26-22(24)25/h4,6-12,14,19-20H,2-3,5,13,15H2,1H3,(H,27,30)(H,28,29)(H,31,32)(H4,24,25,26)/t19-,20+/m1/s1
InChIKeyXFGOBDZHGXXQBF-UXHICEINSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0[H]N=C(N)Nc1cccc(c1)C(C(=O)O)OP(=O)(C(CCCCC)NC(=O)OCc2ccccc2)O
OpenEye OEToolkits 1.5.0[H]/N=C(/N)\Nc1cccc(c1)[C@@H](C(=O)O)O[P@](=O)([C@H](CCCCC)NC(=O)OCc2ccccc2)O
CACTVS 3.341CCCCC[C@H](NC(=O)OCc1ccccc1)[P@@](O)(=O)O[C@H](C(O)=O)c2cccc(NC(N)=N)c2
CACTVS 3.341CCCCC[CH](NC(=O)OCc1ccccc1)[P](O)(=O)O[CH](C(O)=O)c2cccc(NC(N)=N)c2
ACDLabs 10.04O=C(OCc1ccccc1)NC(CCCCC)P(=O)(O)OC(c2cc(NC(=[N@H])N)ccc2)C(=O)O
FormulaC23 H31 N4 O7 P
Name(5R,6S,8S)-8-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL)-6-HYDROXY-3-OXO-5-PENTYL-1-PHENYL-2,7-DIOXA-4-AZA-6-PHOSPHANONAN-9-OIC ACID 6-OXIDE
ChEMBL
DrugBank
ZINCZINC000016052380
PDB chain2pj5 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2pj5 Structures of potent selective peptide mimetics bound to carboxypeptidase B.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		H69 E72 R127 N144 R145 H196 Y198 L203 S207 I247 Y248 D255 E270
Binding residue
(residue number reindexed from 1)		H64 E67 R122 N139 R140 H192 Y194 L199 S203 I243 Y244 D251 E266
Annotation score1
Binding affinityMOAD: ic50=15nM
PDBbind-CN: -logKd/Ki=7.82,IC50=15nM
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:2pj5, PDBe:2pj5, PDBj:2pj5
PDBsum2pj5
PubMed18219114
UniProtP09955|CBPB1_PIG Carboxypeptidase B (Gene Name=CPB1)

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