Structure of PDB 2aoa Chain B Binding Site BS02

Receptor Information
>2aoa Chain B (length=77) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AKAEEMLSKQRHDGAFLIREGDFSLSVKFGNDVQHFKVLRDGAGKYFLWV
VKFNSLNELVDYHRSTSVSRNQQIFLR
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 B Residue 301 [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)		R86 S96 Q106 H107 F108 K109 L111 L120 W121
Binding residue
(residue number reindexed from 1)		R19 S24 Q34 H35 F36 K37 L39 L48 W49
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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