Structure of PDB 2pj6 Chain A Binding Site BS02

Receptor Information

>2pj6 Chain A (length=304) Species: 9823 (Sus scrofa)

GHSYEKYNNWETIEAWTKQVTSENPDLISRTAIGTTFLGNNIYLLKVGKP
GPNKPAIFMDCGFHAREWISHAFCQWFVREAVLTYGYESHMTEFLNKLDF
YVLPVLNIDGYIYTWTKNRMWRKTRSTNAGTTCIGTDPNRNFDAGWCTTG
ASTDPCDETYCGSAAESEKETKALADFIRNNLSSIKAYLTIHSYSQMILY
PYSYDYKLPENNAELNNLAKAAVKELATLYGTKYTYGPGATTIYPAAGGS
DDWAYDQGIKYSFTFELRDKGRYGFILPESQIQATCEETMLAIKYVTNYV
LGHL

Ligand information

• Ligand ID: 059
• InChI: InChI=1S/C22H31N2O6PS/c1-16(2)21(24-32(29,30)12-11-17-7-4-3-5-8-17)31(27,28)15-20(22(25)26)19-10-6-9-18(13-19)14-23/h3-10,13,16,20-21,24H,11-12,14-15,23H2,1-2H3,(H,25,26)(H,27,28)/t20-,21+/m0/s1
• InChIKey: CTQDLSDUHUFBQW-LEWJYISDSA-N
• SMILES:
  CACTVS 3.341: CC(C)[C@H](N[S](=O)(=O)CCc1ccccc1)[P@](O)(=O)C[C@H](C(O)=O)c2cccc(CN)c2
  OpenEye OEToolkits 1.5.0: CC(C)[C@H](NS(=O)(=O)CCc1ccccc1)[P@](=O)(C[C@@H](c2cccc(c2)CN)C(=O)O)O
  ACDLabs 10.04: O=S(=O)(NC(C(C)C)P(=O)(O)CC(c1cccc(c1)CN)C(=O)O)CCc2ccccc2
  CACTVS 3.341: CC(C)[CH](N[S](=O)(=O)CCc1ccccc1)[P](O)(=O)C[CH](C(O)=O)c2cccc(CN)c2
  OpenEye OEToolkits 1.5.0: CC(C)C(NS(=O)(=O)CCc1ccccc1)P(=O)(CC(c2cccc(c2)CN)C(=O)O)O
• Formula: C22 H31 N2 O6 P S
• Name: (2S)-2-[3-(AMINOMETHYL)PHENYL]-3-{(S)-HYDROXY[(1R)-2-METHYL-1-{[(2-PHENYLETHYL)SULFONYL]AMINO}PROPYL]PHOSPHORYL}PROPANOIC ACID
• DrugBank: DB06835
• ZINC: ZINC000016052379
• PDB chain: 2pj6 Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2pj6 Structures of potent selective peptide mimetics bound to carboxypeptidase B.
• Resolution: 1.6 Å
• Binding residue (original residue number in PDB): H69 E72 R127 N144 R145 H196 S197 Y198 L203 S207 I247 Y248 D255 E270
• Binding residue (residue number reindexed from 1): H64 E67 R122 N139 R140 H192 S193 Y194 L199 S203 I243 Y244 D251 E266
• Annotation score: 1
• Binding affinity: MOAD: ic50=49nM
  PDBbind-CN: -logKd/Ki=7.31,IC50=49nM

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:2pj6, PDBe:2pj6, PDBj:2pj6
• PDBsum: 2pj6
• PubMed: 18219114
• UniProt: P09955|CBPB1_PIG Carboxypeptidase B (Gene Name=CPB1)