Structure of PDB 2pja Chain C Binding Site BS02
Receptor Information
>2pja Chain C (length=304) Species:
9823
(Sus scrofa) [
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GHSYEKYNNWETIEAWTKQVTSENPDLISRTAIGTTFLGNNIYLLKVGKP
GPNKPAIFMDCGFHAREWISHAFCQWFVREAVLTYGYESHMTEFLNKLDF
YVLPVLNIDGYIYTWTKNRMWRKTRSTNAGTTCIGTDPNRNFDAGWCTTG
ASTDPCDETYCGSAAESEKETKALADFIRNNLSSIKAYLTIHSYSQMILY
PYSYDYKLPENNAELNNLAKAAVKELATLYGTKYTYGPGATTIYPAAGGS
DDWAYDQGIKYSFTFELRDKGRYGFILPESQIQATCEETMLAIKYVTNYV
LGHL
Ligand information
Ligand ID
33Z
InChI
InChI=1S/C31H38N5O7P/c1-20(2)28(44(41,42)19-25(29(38)39)23-14-9-15-24(17-23)34-30(32)33)36-27(37)26(16-21-10-5-3-6-11-21)35-31(40)43-18-22-12-7-4-8-13-22/h3-15,17,20,25-26,28H,16,18-19H2,1-2H3,(H,35,40)(H,36,37)(H,38,39)(H,41,42)(H4,32,33,34)/t25-,26-,28+/m0/s1
InChIKey
SYQCJJZICSZGRU-UNCTUWKVSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.5.0
[H]/N=C(/N)\Nc1cccc(c1)[C@H](C[P@](=O)([C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc3ccccc3)O)C(=O)O
CACTVS 3.341
CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc2ccccc2)[P@@](O)(=O)C[C@H](C(O)=O)c3cccc(NC(N)=N)c3
ACDLabs 10.04
O=C(OCc1ccccc1)NC(C(=O)NC(C(C)C)P(=O)(O)CC(c2cc(NC(=[N@H])N)ccc2)C(=O)O)Cc3ccccc3
OpenEye OEToolkits 1.5.0
[H]N=C(N)Nc1cccc(c1)C(CP(=O)(C(C(C)C)NC(=O)C(Cc2ccccc2)NC(=O)OCc3ccccc3)O)C(=O)O
CACTVS 3.341
CC(C)[CH](NC(=O)[CH](Cc1ccccc1)NC(=O)OCc2ccccc2)[P](O)(=O)C[CH](C(O)=O)c3cccc(NC(N)=N)c3
Formula
C31 H38 N5 O7 P
Name
(2S)-2-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL)-3-[(R)-[(1R)-1-({N-[(BENZYLOXY)CARBONYL]-L-PHENYLALANYL}AMINO)-2-METHYLPROPYL](HYDROXY)PHOSPHORYL]PROPANOIC ACID
ChEMBL
DrugBank
ZINC
ZINC000016052384
PDB chain
2pja Chain C Residue 601 [
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Receptor-Ligand Complex Structure
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PDB
2pja
Structures of potent selective peptide mimetics bound to carboxypeptidase B.
Resolution
1.7 Å
Binding residue
(original residue number in PDB)
H69 E72 R127 N144 R145 T164 H196 S197 Y198 S199 S207 Y248 D255 E270 F279
Binding residue
(residue number reindexed from 1)
H64 E67 R122 N139 R140 T159 H192 S193 Y194 S195 S203 Y244 D251 E266 F275
Annotation score
1
Binding affinity
MOAD
: ic50=2.2nM
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:2pja
,
PDBe:2pja
,
PDBj:2pja
PDBsum
2pja
PubMed
18219114
UniProt
P09955
|CBPB1_PIG Carboxypeptidase B (Gene Name=CPB1)
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