Structure of PDB 2pjc Chain C Binding Site BS02

Receptor Information

>2pjc Chain C (length=304) Species: 9823 (Sus scrofa)

GHSYEKYNNWETIEAWTKQVTSENPDLISRTAIGTTFLGNNIYLLKVGKP
GPNKPAIFMDCGFHAREWISHAFCQWFVREAVLTYGYESHMTEFLNKLDF
YVLPVLNIDGYIYTWTKNRMWRKTRSTNAGTTCIGTDPNRNFDAGWCTTG
ASTDPCDETYCGSAAESEKETKALADFIRNNLSSIKAYLTIHSYSQMILY
PYSYDYKLPENNAELNNLAKAAVKELATLYGTKYTYGPGATTIYPAAGGS
DDWAYDQGIKYSFTFELRDKGRYGFILPESQIQATCEETMLAIKYVTNYV
LGHL

Ligand information

• Ligand ID: 343
• InChI: InChI=1S/C30H36N5O9P/c1-18(2)27(45(41,42)44-25(28(38)39)21-9-6-10-22(16-21)33-29(31)32)35-26(37)24(15-19-11-13-23(36)14-12-19)34-30(40)43-17-20-7-4-3-5-8-20/h3-14,16,18,24-25,27,36H,15,17H2,1-2H3,(H,34,40)(H,35,37)(H,38,39)(H,41,42)(H4,31,32,33)/t24-,25-,27+/m0/s1
• InChIKey: YRZNVYCMTZKRPJ-OHSXHVKISA-N
• SMILES:
  CACTVS 3.341: CC(C)[CH](NC(=O)[CH](Cc1ccc(O)cc1)NC(=O)OCc2ccccc2)[P](O)(=O)O[CH](C(O)=O)c3cccc(NC(N)=N)c3
  ACDLabs 10.04: O=P(O)(OC(c1cccc(NC(=[N@H])N)c1)C(=O)O)C(NC(=O)C(NC(=O)OCc2ccccc2)Cc3ccc(O)cc3)C(C)C
  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)[C@H](Cc2ccc(cc2)O)NC(=O)OCc3ccccc3)O
  OpenEye OEToolkits 1.5.0: [H]N=C(N)Nc1cccc(c1)C(C(=O)O)OP(=O)(C(C(C)C)NC(=O)C(Cc2ccc(cc2)O)NC(=O)OCc3ccccc3)O
  CACTVS 3.341: CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc2ccccc2)[P@@](O)(=O)O[C@H](C(O)=O)c3cccc(NC(N)=N)c3
• Formula: C30 H36 N5 O9 P
• Name: (2S)-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL){[(S)-[(1R)-1-({N-[(BENZYLOXY)CARBONYL]-L-TYROSYL}AMINO)-2-METHYLPROPYL](HYDROXY)PHOSPHORYL]OXY}ACETIC ACID
• ZINC: ZINC000024876719
• PDB chain: 2pjc Chain C Residue 601

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2pjc Structures of potent selective peptide mimetics bound to carboxypeptidase B.
• Resolution: 1.74 Å
• Binding residue (original residue number in PDB): H69 E72 R127 N144 R145 T164 H196 S197 Y198 S199 L203 S207 I247 Y248 A250 D255 E270
• Binding residue (residue number reindexed from 1): H64 E67 R122 N139 R140 T159 H192 S193 Y194 S195 L199 S203 I243 Y244 A246 D251 E266
• Annotation score: 1
• Binding affinity: MOAD: ic50=1.9nM

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