Structure of PDB 1cj1 Chain I Binding Site BS01

Receptor Information

>1cj1 Chain I (length=96) Species: 9606 (Homo sapiens)

PHPWFFGKIPRAKAEEMLSKQRHDGAFLIRESESAPGDFSLSVKFGNDVQ
HFKVLRDGAGKYFLWVVKFNSLNELVDYHRSTSVSRNQQIFLRDIE

Ligand information

• Ligand ID: C78
• InChI: InChI=1S/C31H42N5O9P/c32-22-8-6-7-21(17-22)19-44-30(40)35-26(18-20-11-13-23(14-12-20)45-46(41,42)43)28(38)36-31(15-4-1-5-16-31)29(39)34-25-10-3-2-9-24(25)27(33)37/h6-8,11-14,17,24-26H,1-5,9-10,15-16,18-19,32H2,(H2,33,37)(H,34,39)(H,35,40)(H,36,38)(H2,41,42,43)/t24-,25+,26-/m0/s1
• InChIKey: SLNOMHLVQNIGRT-NXCFDTQHSA-N
• SMILES:
  ACDLabs 10.04: O=C(NC1C(C(=O)N)CCCC1)C4(NC(=O)C(NC(=O)OCc2cccc(N)c2)Cc3ccc(OP(=O)(O)O)cc3)CCCCC4
  CACTVS 3.341: NC(=O)[CH]1CCCC[CH]1NC(=O)C2(CCCCC2)NC(=O)[CH](Cc3ccc(O[P](O)(O)=O)cc3)NC(=O)OCc4cccc(N)c4
  OpenEye OEToolkits 1.5.0: c1cc(cc(c1)N)COC(=O)NC(Cc2ccc(cc2)OP(=O)(O)O)C(=O)NC3(CCCCC3)C(=O)NC4CCCCC4C(=O)N
  OpenEye OEToolkits 1.5.0: c1cc(cc(c1)N)COC(=O)N[C@@H](Cc2ccc(cc2)OP(=O)(O)O)C(=O)NC3(CCCCC3)C(=O)N[C@@H]4CCCC[C@@H]4C(=O)N
  CACTVS 3.341: NC(=O)[C@H]1CCCC[C@H]1NC(=O)C2(CCCCC2)NC(=O)[C@H](Cc3ccc(O[P](O)(O)=O)cc3)NC(=O)OCc4cccc(N)c4
• Formula: C31 H42 N5 O9 P
• Name: [1-[1-(6-CARBAMOYL-CYCLOHEX-2-ENYLCARBAMOYL)-CYCLOHEXYLCARBAMOYL]-2-(4-PHOSPHONOOXY-PHENYL)- ETHYL]-CARBAMIC ACID 3-AMINOBENZYLESTER
• ZINC: ZINC000037858823
• PDB chain: 1cj1 Chain I Residue 163

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1cj1 Structure-based design, synthesis, and X-ray crystallography of a high-affinity antagonist of the Grb2-SH2 domain containing an asparagine mimetic.
• Resolution: 3.0 Å
• Binding residue (original residue number in PDB): R67 R86 S88 S90 S96 Q106 H107 F108 K109 L120 W121
• Binding residue (residue number reindexed from 1): R11 R30 S32 S34 S40 Q50 H51 F52 K53 L64 W65
• Annotation score: 1

External links

• PDB: RCSB:1cj1, PDBe:1cj1, PDBj:1cj1
• PDBsum: 1cj1
• PubMed: 10395476
• UniProt: P62993|GRB2_HUMAN Growth factor receptor-bound protein 2 (Gene Name=GRB2)