Structure of PDB 7e3m Chain A Binding Site BS02

Receptor Information
>7e3m Chain A (length=243) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMW
EMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVR
MCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSE
DEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQSILA
KLPPKGKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFS
Ligand information
Ligand IDHVL
InChIInChI=1S/C30H52O4/c1-25(2)12-9-13-30(8,34-25)18-10-15-28(6)23(18)19(31)16-21-27(5)14-11-22(33)26(3,4)24(27)20(32)17-29(21,28)7/h18-24,31-33H,9-17H2,1-8H3/t18-,19+,20-,21+,22+,23-,24-,27+,28+,29+,30+/m0/s1
InChIKeyQFJUYMMIBFBOJY-FAKBLDBGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1(CCCC(O1)(C)C2CCC3(C2C(CC4C3(CC(C5C4(CCC(C5(C)C)O)C)O)C)O)C)C
CACTVS 3.385CC1(C)CCC[C](C)(O1)[CH]2CC[C]3(C)[CH]2[CH](O)C[CH]4[C]5(C)CC[CH](O)C(C)(C)[CH]5[CH](O)C[C]34C
CACTVS 3.385CC1(C)CCC[C@@](C)(O1)[C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5[C@@H](O)C[C@@]34C
OpenEye OEToolkits 2.0.7C[C@@]1(CCCC(O1)(C)C)[C@H]2CC[C@@]3([C@@H]2[C@@H](C[C@H]4[C@]3(C[C@@H]([C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)O)C)O)C
FormulaC30 H52 O4
Name(3R,5R,6S,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol
ChEMBL
DrugBank
ZINC
PDB chain7e3m Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB7e3m Structure of human RORgammat LBD with SRC2.2 at 2.80 Angstroms resolution
Resolution2.8 Å
Binding residue
(original residue number in PDB)		Q286 C320 L324 M365 V376 F377 F378 F388 L391 H479
Binding residue
(residue number reindexed from 1)		Q22 C56 L60 M101 V112 F113 F114 F124 L127 H215
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0004879 nuclear receptor activity
Biological Process
GO:0006355 regulation of DNA-templated transcription
Cellular Component
GO:0005634 nucleus

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7e3m, PDBe:7e3m, PDBj:7e3m
PDBsum7e3m
PubMed
UniProtP51449|RORG_HUMAN Nuclear receptor ROR-gamma (Gene Name=RORC)

[Back to BioLiP]