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Receptor Information

>2pj0 Chain B (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 ID

922

InChI

InChI=1S/C21H27N4O7P/c1-13(2)18(25-21(28)31-12-14-7-4-3-5-8-14)33(29,30)32-17(19(26)27)15-9-6-10-16(11-15)24-20(22)23/h3-11,13,17-18H,12H2,1-2H3,(H,25,28)(H,26,27)(H,29,30)(H4,22,23,24)/t17-,18+/m0/s1

InChIKey

MGJJGNQEZQSCJT-ZWKOTPCHSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	[H]N=C(N)Nc1cccc(c1)C(C(=O)O)OP(=O)(C(C(C)C)NC(=O)OCc2ccccc2)O
ACDLabs 10.04	O=C(OCc1ccccc1)NC(C(C)C)P(=O)(O)OC(c2cc(NC(=[N@H])N)ccc2)C(=O)O
CACTVS 3.341	CC(C)[CH](NC(=O)OCc1ccccc1)[P](O)(=O)O[CH](C(O)=O)c2cccc(NC(N)=N)c2
CACTVS 3.341	CC(C)[C@H](NC(=O)OCc1ccccc1)[P@@](O)(=O)O[C@H](C(O)=O)c2cccc(NC(N)=N)c2
OpenEye OEToolkits 1.5.0	[H]/N=C(/N)\Nc1cccc(c1)[C@@H](C(=O)O)O[P@](=O)([C@H](C(C)C)NC(=O)OCc2ccccc2)O

Formula

C21 H27 N4 O7 P

Name

(5R,6S,8S)-8-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL)-6-HYDROXY-5-ISOPROPYL-3-OXO-1-PHENYL-2,7-DIOXA-4-AZA-6-PHOSPHANONAN-9-OIC ACID 6-OXIDE

PDB chain

2pj0 Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	2pj0 Structures of potent selective peptide mimetics bound to carboxypeptidase B.
Resolution	1.65 Å
Binding residue (original residue number in PDB)	H69 E72 R127 N144 R145 T164 H196 S197 Y198 L203 S207 I247 Y248 D255 E270
Binding residue (residue number reindexed from 1)	H64 E67 R122 N139 R140 T159 H192 S193 Y194 L199 S203 I243 Y244 D251 E266
Annotation score	1
Binding affinity	MOAD: ic50=8.1nM

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.

	Molecular Function
GO:0004181	metallocarboxypeptidase activity
GO:0008270	zinc ion binding

	Biological Process
GO:0006508	proteolysis

PDB	RCSB:2pj0, PDBe:2pj0, PDBj:2pj0
PDBsum	2pj0
PubMed	18219114
UniProt	P09955\|CBPB1_PIG Carboxypeptidase B (Gene Name=CPB1)

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Structure of PDB 2pj0 Chain B Binding Site BS02