Structure of PDB 2aoa Chain A Binding Site BS01

Receptor Information
>2aoa Chain A (length=93) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HPWFFGKIPRAKAEEMLSKQRHDGAFLIRESESAPGDFSLSVKFGNDVQH
FKVLRDGAGKYFLWVVKFNSLNELVDYHRSTSVSRNQQIFLRD
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 chain2aoa Chain A Residue 201 [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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PDB2aoa Crystal Structures of a High-affinity Macrocyclic Peptide Mimetic in Complex with the Grb2 SH2 Domain.
Resolution1.99 Å
Binding residue
(original residue number in PDB)		R67 R86 S88 E89 S90 S96 H107 F108 K109 L111 L120
Binding residue
(residue number reindexed from 1)		R10 R29 S31 E32 S33 S39 H50 F51 K52 L54 L63
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:2aoa, PDBe:2aoa, PDBj:2aoa
PDBsum2aoa
PubMed16165154
UniProtP62993|GRB2_HUMAN Growth factor receptor-bound protein 2 (Gene Name=GRB2)

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