Structure of PDB 1x0n Chain A Binding Site BS01

Receptor Information
>1x0n Chain A (length=100) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WFFGKIPRAKAEEMLSKQRHDGAFLIRESESAPGDFSLSVKFGNDVQHFK
VLRDGAGKYFLWVVKFNSLNELVDYHRSTSVSRNQQIFLRDIEQVPQQPT
Ligand information
Ligand IDDTF
InChIInChI=1S/C37H45N4O7P/c38-33(42)22-32-35(44)39-23-26(20-30-12-7-10-28-9-2-3-13-31(28)30)8-6-11-29(27-16-14-25(15-17-27)24-49(46,47)48)21-34(43)41-37(36(45)40-32)18-4-1-5-19-37/h2-3,6-7,9-17,26,29,32H,1,4-5,8,18-24H2,(H2,38,42)(H,39,44)(H,40,45)(H,41,43)(H2,46,47,48)/b11-6+/t26-,29-,32-/m0/s1
InChIKeyRHYFMOCFCFUTNH-GZNVFMSSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc2c(c1)cccc2CC3CC=CC(CC(=O)NC4(CCCCC4)C(=O)NC(C(=O)NC3)CC(=O)N)c5ccc(cc5)CP(=O)(O)O
CACTVS 3.341NC(=O)C[CH]1NC(=O)C2(CCCCC2)NC(=O)C[CH](C=CC[CH](CNC1=O)Cc3cccc4ccccc34)c5ccc(C[P](O)(O)=O)cc5
CACTVS 3.341NC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)C[C@H](/C=C/C[C@H](CNC1=O)Cc3cccc4ccccc34)c5ccc(C[P](O)(O)=O)cc5
OpenEye OEToolkits 1.5.0c1ccc2c(c1)cccc2C[C@@H]3C\C=C\[C@@H](CC(=O)NC4(CCCCC4)C(=O)N[C@H](C(=O)NC3)CC(=O)N)c5ccc(cc5)CP(=O)(O)O
ACDLabs 10.04O=P(O)(O)Cc1ccc(cc1)C2C=CCC(CNC(=O)C(NC(=O)C3(NC(=O)C2)CCCCC3)CC(=O)N)Cc5c4ccccc4ccc5
FormulaC37 H45 N4 O7 P
Name4-[(10S,14S,18S)-18-(2-AMINO-2-OXOETHYL)-14-(1-NAPHTHYLMETHYL)-8,17,20-TRIOXO-7,16,19-TRIAZASPIRO[5.14]ICOS-11-EN-10-YL]BENZYLPHOSPHONIC ACID
ChEMBLCHEMBL291678
DrugBankDB03276
ZINCZINC000029552795
PDB chain1x0n Chain A Residue 174 [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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PDB1x0n NMR structure of growth factor receptor binding protein SH2 domain complexed with the inhibitor
ResolutionN/A
Binding residue
(original residue number in PDB)
R67 R86 Q106 H107 F108 K109 L111 W121
Binding residue
(residue number reindexed from 1)
R8 R27 Q47 H48 F49 K50 L52 W62
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.70,IC50=20nM
BindingDB: IC50=20nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:1x0n, PDBe:1x0n, PDBj:1x0n
PDBsum1x0n
PubMed
UniProtP62993|GRB2_HUMAN Growth factor receptor-bound protein 2 (Gene Name=GRB2)

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