Structure of PDB 2p7a Chain A Binding Site BS01

Receptor Information
>2p7a Chain A (length=223) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YNKIVSHLLVAEPEKIYAMPDPTVPDSDIKALTTLCDLADRELVVIIGWA
KHIPGFSTLSLADQMSLLQSAWMEILILGVVYRSLSFEDELVYADDYIMD
EDQSKLAGLLDLNNAILQLVKKYKSMKLEKEEFVTLKAIALANSDSMHIE
DVEAVQKLQDVLHEALQDYEAGQHMEDPRRAGKMLMTLPLLRQTSTKAVQ
HFYNIKLEGKVPMHKLFLEMLEA
Ligand information
Ligand ID43M
InChIInChI=1S/C7H7ClO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3
InChIKeyCFKMVGJGLGKFKI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1cc(ccc1Cl)O
CACTVS 3.341Cc1cc(O)ccc1Cl
ACDLabs 10.04Clc1ccc(O)cc1C
FormulaC7 H7 Cl O
Name4-CHLORO-3-METHYLPHENOL
ChEMBLCHEMBL1230222
DrugBankDB16864
ZINCZINC000000001124
PDB chain2p7a Chain A Residue 1 [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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PDB2p7a Structural determination of estrogen-related receptor gamma in the presence of phenol derivative compounds.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		E275 L309 V313 Y326 F435
Binding residue
(residue number reindexed from 1)		E42 L76 V80 Y93 F202
Annotation score1
Binding affinityMOAD: Kd=0.788uM
PDBbind-CN: -logKd/Ki=6.10,Kd=0.788uM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:2p7a, PDBe:2p7a, PDBj:2p7a
PDBsum2p7a
PubMed17964775
UniProtP62508|ERR3_HUMAN Estrogen-related receptor gamma (Gene Name=ESRRG)

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