Structure of PDB 2gpp Chain A Binding Site BS02

Receptor Information
>2gpp Chain A (length=225) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PYNKIVSHLLVAEPEKIYAMPDPTVPDSDIKALTTLCDLADRELVVIIGW
AKHIPGFSTLSLADQMSLLQSAWMEILILGVVYRSLSFEDELVYADDYIM
DEDQSKLAGLLDLNNAILQLVKKYKSMKLEKEEFVTLKAIALANSDSMHI
EDVEAVQKLQDVLHEALQDYEAGQHMEDPRRAGKMLMTLPLLRQTSTKAV
QHFYNIKLEGKVPMHKLFLEMLEAK
Ligand information
Ligand ID1BA
InChIInChI=1S/C17H20N2O2/c1-12(2)14-5-3-13(4-6-14)11-18-19-17(21)15-7-9-16(20)10-8-15/h3-10,12,18,20H,11H2,1-2H3,(H,19,21)
InChIKeyMFDXHRPPSJRQFX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)c1ccc(CNNC(=O)c2ccc(O)cc2)cc1
ACDLabs 10.04O=C(c1ccc(O)cc1)NNCc2ccc(cc2)C(C)C
OpenEye OEToolkits 1.5.0CC(C)c1ccc(cc1)CNNC(=O)c2ccc(cc2)O
FormulaC17 H20 N2 O2
Name4-HYDROXY-N'-(4-ISOPROPYLBENZYL)BENZOHYDRAZIDE
ChEMBL
DrugBankDB06884
ZINCZINC000038478012
PDB chain2gpp Chain A Residue 459 [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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PDB2gpp X-ray crystal structures of the estrogen-related receptor-gamma ligand binding domain in three functional states reveal the molecular basis of small molecule regulation.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		E247 I249 L268 A272 E275 L309 V313 R316 Y326 D328 F435
Binding residue
(residue number reindexed from 1)		E15 I17 L36 A40 E43 L77 V81 R84 Y94 D96 F203
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.70,IC50=2.0uM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:2gpp, PDBe:2gpp, PDBj:2gpp
PDBsum2gpp
PubMed16990259
UniProtP62508|ERR3_HUMAN Estrogen-related receptor gamma (Gene Name=ESRRG)

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