Structure of PDB 2pj8 Chain B Binding Site BS02

Receptor Information

>2pj8 Chain B (length=304) Species: 9823 (Sus scrofa)

GHSYEKYNNWETIEAWTKQVTSENPDLISRTAIGTTFLGNNIYLLKVGKP
GPNKPAIFMDCGFHAREWISHAFCQWFVREAVLTYGYESHMTEFLNKLDF
YVLPVLNIDGYIYTWTKNRMWRKTRSTNAGTTCIGTDPNRNFDAGWCTTG
ASTDPCDETYCGSAAESEKETKALADFIRNNLSSIKAYLTIHSYSQMILY
PYSYDYKLPENNAELNNLAKAAVKELATLYGTKYTYGPGATTIYPAAGGS
DDWAYDQGIKYSFTFELRDKGRYGFILPESQIQATCEETMLAIKYVTNYV
LGHL

Ligand information

• Ligand ID: 17A
• InChI: InChI=1S/C26H31N2O6PS/c1-18(2)25(35(31,32)17-24(26(29)30)22-10-6-7-19(15-22)16-27)28-36(33,34)23-13-11-21(12-14-23)20-8-4-3-5-9-20/h3-15,18,24-25,28H,16-17,27H2,1-2H3,(H,29,30)(H,31,32)/t24-,25+/m0/s1
• InChIKey: KEOUUUFVAPIYKJ-LOSJGSFVSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CC(C)C(NS(=O)(=O)c1ccc(cc1)c2ccccc2)P(=O)(CC(c3cccc(c3)CN)C(=O)O)O
  CACTVS 3.341: CC(C)[C@H](N[S](=O)(=O)c1ccc(cc1)c2ccccc2)[P@@](O)(=O)C[C@H](C(O)=O)c3cccc(CN)c3
  ACDLabs 10.04: O=S(=O)(c2ccc(c1ccccc1)cc2)NC(C(C)C)P(=O)(O)CC(c3cccc(c3)CN)C(=O)O
  OpenEye OEToolkits 1.5.0: CC(C)[C@H](NS(=O)(=O)c1ccc(cc1)c2ccccc2)[P@@](=O)(C[C@@H](c3cccc(c3)CN)C(=O)O)O
  CACTVS 3.341: CC(C)[CH](N[S](=O)(=O)c1ccc(cc1)c2ccccc2)[P](O)(=O)C[CH](C(O)=O)c3cccc(CN)c3
• Formula: C26 H31 N2 O6 P S
• Name: (2S)-2-[3-(AMINOMETHYL)PHENYL]-3-[(R)-{(1R)-1-[(BIPHENYL-4-YLSULFONYL)AMINO]-2-METHYLPROPYL}(HYDROXY)PHOSPHORYL]PROPANOIC ACID
• ZINC: ZINC000016052382
• PDB chain: 2pj8 Chain B Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2pj8 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 H196 S197 Y198 L203 S207 Y248 D255 E270 F279
• Binding residue (residue number reindexed from 1): H64 E67 R122 N139 R140 H192 S193 Y194 L199 S203 Y244 D251 E266 F275
• Annotation score: 1
• Binding affinity: MOAD: ic50=18nM

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:2pj8, PDBe:2pj8, PDBj:2pj8
• PDBsum: 2pj8
• PubMed: 18219114
• UniProt: P09955|CBPB1_PIG Carboxypeptidase B (Gene Name=CPB1)