Structure of PDB 2pjb Chain A Binding Site BS02

Receptor Information

>2pjb Chain A (length=304) Species: 9823 (Sus scrofa)

GHSYEKYNNWETIEAWTKQVTSENPDLISRTAIGTTFLGNNIYLLKVGKP
GPNKPAIFMDCGFHAREWISHAFCQWFVREAVLTYGYESHMTEFLNKLDF
YVLPVLNIDGYIYTWTKNRMWRKTRSTNAGTTCIGTDPNRNFDAGWCTTG
ASTDPCDETYCGSAAESEKETKALADFIRNNLSSIKAYLTIHSYSQMILY
PYSYDYKLPENNAELNNLAKAAVKELATLYGTKYTYGPGATTIYPAAGGS
DDWAYDQGIKYSFTFELRDKGRYGFILPESQIQATCEETMLAIKYVTNYV
LGHL

Ligand information

• Ligand ID: 983
• InChI: InChI=1S/C31H40N3O8PS/c1-22(2)29(43(38,39)20-28(30(35)36)26-15-9-14-25(16-26)18-32)34-44(40,41)21-27(17-23-10-5-3-6-11-23)33-31(37)42-19-24-12-7-4-8-13-24/h3-16,22,27-29,34H,17-21,32H2,1-2H3,(H,33,37)(H,35,36)(H,38,39)/t27-,28-,29+/m0/s1
• InChIKey: FGYZBAFIDVPVGG-YTCPBCGMSA-N
• SMILES:
  CACTVS 3.341: CC(C)[C@H](N[S](=O)(=O)C[C@H](Cc1ccccc1)NC(=O)OCc2ccccc2)[P@@](O)(=O)C[C@H](C(O)=O)c3cccc(CN)c3
  ACDLabs 10.04: O=C(O)C(c1cccc(c1)CN)CP(=O)(O)C(NS(=O)(=O)CC(NC(=O)OCc2ccccc2)Cc3ccccc3)C(C)C
  OpenEye OEToolkits 1.5.0: CC(C)[C@H](NS(=O)(=O)C[C@H](Cc1ccccc1)NC(=O)OCc2ccccc2)[P@@](=O)(C[C@@H](c3cccc(c3)CN)C(=O)O)O
  OpenEye OEToolkits 1.5.0: CC(C)C(NS(=O)(=O)CC(Cc1ccccc1)NC(=O)OCc2ccccc2)P(=O)(CC(c3cccc(c3)CN)C(=O)O)O
  CACTVS 3.341: CC(C)[CH](N[S](=O)(=O)C[CH](Cc1ccccc1)NC(=O)OCc2ccccc2)[P](O)(=O)C[CH](C(O)=O)c3cccc(CN)c3
• Formula: C31 H40 N3 O8 P S
• Name: (5S,9R,10R,12S)-12-[3-(AMINOMETHYL)PHENYL]-5-BENZYL-10-HYDROXY-9-ISOPROPYL-3-OXO-1-PHENYL-2-OXA-7-THIA-4,8-DIAZA-10-PHOSPHATRIDECAN-13-OIC ACID 7,7,10-TRIOXIDE
• ZINC: ZINC000058626781
• PDB chain: 2pjb Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2pjb 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 G155 H196 Y198 S199 L203 S207 I247 A250 D255 E270
• Binding residue (residue number reindexed from 1): H64 E67 R122 N139 R140 G150 H192 Y194 S195 L199 S203 I243 A246 D251 E266
• Annotation score: 1
• Binding affinity: MOAD: ic50=19nM
  PDBbind-CN: -logKd/Ki=7.72,IC50=19nM

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

External links

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