Structure of PDB 4mdd Chain A Binding Site BS02

Receptor Information
>4mdd Chain A (length=247) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PTLVSALETIEPEVLYAGYDSSVPDSTWRIMTTLNMLGGRQVIAAVKWAK
AIPGFRNLHLDDQMTLLQYSWMYLMAFALGWRSYRQSSANLLCFAPDLII
NEQRMTLPDMYDQCKHMLYVSSELHRLQVSYEEYLCMKTLLLLSSVPKDG
LKSQALFDAIRMTYIKELGKAIVKREGNSSQNSQRFYQLTKLLDSMHEVV
ENLLNYCFQTFLDKTMSIEFPEMLAEIITNQIPKYSNGNIKKLLFHQ
Ligand information
Ligand ID29M
InChIInChI=1S/C28H32FN3O3S/c1-18(2)20-13-23-27(22-12-11-21(29)15-26(22)35-4)25(17-32(3)16-19-9-7-6-8-10-19)30-28(23)24(14-20)31-36(5,33)34/h6-15,18,30-31H,16-17H2,1-5H3
InChIKeyMFAGIEMFDDDLMT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cc(F)ccc1c2c(CN(C)Cc3ccccc3)[nH]c4c(N[S](C)(=O)=O)cc(cc24)C(C)C
OpenEye OEToolkits 1.7.6CC(C)c1cc2c(c([nH]c2c(c1)NS(=O)(=O)C)CN(C)Cc3ccccc3)c4ccc(cc4OC)F
ACDLabs 12.01O=S(=O)(Nc1cc(cc2c1nc(c2c3ccc(F)cc3OC)CN(Cc4ccccc4)C)C(C)C)C
FormulaC28 H32 F N3 O3 S
NameN-[2-{[benzyl(methyl)amino]methyl}-3-(4-fluoro-2-methoxyphenyl)-5-(propan-2-yl)-1H-indol-7-yl]methanesulfonamide
ChEMBLCHEMBL3605919
DrugBank
ZINCZINC000219221856
PDB chain4mdd Chain A Residue 801 [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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PDB4mdd Crystal Structure of the Glucocorticoid Receptor Bound to a Non-steroidal Antagonist Reveals Repositioning and Partial Disordering of Activation Function Helix 12
Resolution2.4 Å
Binding residue
(original residue number in PDB)		M560 L563 N564 G567 Q570 M601 M604 A605 F623 M639 C736 T739
Binding residue
(residue number reindexed from 1)		M31 L34 N35 G38 Q41 M72 M75 A76 F94 M110 C207 T210
Annotation score1
Binding affinityBindingDB: Ki=1.2nM,IC50=2.8nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4mdd, PDBe:4mdd, PDBj:4mdd
PDBsum4mdd
PubMed
UniProtP04150|GCR_HUMAN Glucocorticoid receptor (Gene Name=NR3C1)

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