Structure of PDB 2aob Chain A Binding Site BS03

Receptor Information
>2aob 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]
KPHPWFFGKIPRAKAEEMLSKQRHDGAFLIRESESAPGDFSLSVKFGNDV
QHFKVLRDGAGKYFLWVVKFNSLNELVDYHRSTSVSRNQQIFLRDI
Ligand information
Ligand IDS1S
InChIInChI=1S/C41H46N4O10/c42-33(46)22-32-37(50)43-23-24(20-28-11-7-10-25-9-2-3-12-29(25)28)8-6-13-30(26-14-16-27(17-15-26)35(38(51)52)39(53)54)31(21-34(47)48)36(49)45-41(40(55)44-32)18-4-1-5-19-41/h2-3,6-7,9-17,24,30-32,35H,1,4-5,8,18-23H2,(H2,42,46)(H,43,50)(H,44,55)(H,45,49)(H,47,48)(H,51,52)(H,53,54)/b13-6+/t24-,30+,31-,32+/m0/s1
InChIKeyFYIJOFSDJMOTGX-HGOOHLDYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)C(C(=O)O)c1ccc(cc1)C2C=CCC(CNC(=O)C(NC(=O)C3(NC(=O)C2CC(=O)O)CCCCC3)CC(=O)N)Cc5c4ccccc4ccc5
OpenEye OEToolkits 1.5.0c1ccc2c(c1)cccc2C[C@@H]3C\C=C\[C@@H]([C@@H](C(=O)NC4(CCCCC4)C(=O)NC(C(=O)NC3)CC(=O)N)CC(=O)O)c5ccc(cc5)C(C(=O)O)C(=O)O
OpenEye OEToolkits 1.5.0c1ccc2c(c1)cccc2CC3CC=CC(C(C(=O)NC4(CCCCC4)C(=O)NC(C(=O)NC3)CC(=O)N)CC(=O)O)c5ccc(cc5)C(C(=O)O)C(=O)O
CACTVS 3.341NC(=O)C[C@H]1NC(=O)C2(CCCCC2)NC(=O)[C@@H](CC(O)=O)[C@H](\C=C\C[C@H](CNC1=O)Cc3cccc4ccccc34)c5ccc(cc5)C(C(O)=O)C(O)=O
CACTVS 3.341NC(=O)C[CH]1NC(=O)C2(CCCCC2)NC(=O)[CH](CC(O)=O)[CH](C=CC[CH](CNC1=O)Cc3cccc4ccccc34)c5ccc(cc5)C(C(O)=O)C(O)=O
FormulaC41 H46 N4 O10
Name2-(4-((9S,10S,14S,Z)-18-(2-AMINO-2-OXOETHYL)-9-(CARBOXYMETHYL)-14-(NAPHTHALEN-1-YLMETHYL)-8,17,20-TRIOXO-7,16,19-TRIAZASPIRO[5.14]ICOS-11-EN-10-YL)PHENYL)MALONIC ACID
ChEMBL
DrugBank
ZINCZINC000150345391
PDB chain2aob Chain A Residue 1601 [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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PDB2aob Crystal Structures of a High-affinity Macrocyclic Peptide Mimetic in Complex with the Grb2 SH2 Domain.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		E87 F95 Y118
Binding residue
(residue number reindexed from 1)		E32 F40 Y63
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:2aob, PDBe:2aob, PDBj:2aob
PDBsum2aob
PubMed16165154
UniProtP62993|GRB2_HUMAN Growth factor receptor-bound protein 2 (Gene Name=GRB2)

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