Structure of PDB 1cj1 Chain A Binding Site BS01

Receptor Information
>1cj1 Chain A (length=96) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PHPWFFGKIPRAKAEEMLSKQRHDGAFLIRESESAPGDFSLSVKFGNDVQ
HFKVLRDGAGKYFLWVVKFNSLNELVDYHRSTSVSRNQQIFLRDIE
Ligand information
Ligand IDC78
InChIInChI=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
InChIKeySLNOMHLVQNIGRT-NXCFDTQHSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(NC1C(C(=O)N)CCCC1)C4(NC(=O)C(NC(=O)OCc2cccc(N)c2)Cc3ccc(OP(=O)(O)O)cc3)CCCCC4
CACTVS 3.341NC(=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 1.5.0c1cc(cc(c1)N)COC(=O)NC(Cc2ccc(cc2)OP(=O)(O)O)C(=O)NC3(CCCCC3)C(=O)NC4CCCCC4C(=O)N
OpenEye OEToolkits 1.5.0c1cc(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 3.341NC(=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
FormulaC31 H42 N5 O9 P
Name[1-[1-(6-CARBAMOYL-CYCLOHEX-2-ENYLCARBAMOYL)-CYCLOHEXYLCARBAMOYL]-2-(4-PHOSPHONOOXY-PHENYL)- ETHYL]-CARBAMIC ACID 3-AMINOBENZYLESTER
ChEMBL
DrugBank
ZINCZINC000037858823
PDB chain1cj1 Chain A Residue 155 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1cj1 Structure-based design, synthesis, and X-ray crystallography of a high-affinity antagonist of the Grb2-SH2 domain containing an asparagine mimetic.
Resolution3.0 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 score1
Binding affinityPDBbind-CN: -logKd/Ki=8.80,IC50=1.6nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:1cj1, PDBe:1cj1, PDBj:1cj1
PDBsum1cj1
PubMed10395476
UniProtP62993|GRB2_HUMAN Growth factor receptor-bound protein 2 (Gene Name=GRB2)

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