Structure of PDB 5ntw Chain B Binding Site BS02

Receptor Information
>5ntw Chain B (length=245) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSM
WEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLV
RMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFS
EDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLSKTHRQSIL
AKLPPKGKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFST
Ligand information
Ligand ID98N
InChIInChI=1S/C27H35F3N4O3S/c1-4-38(36,37)23-10-9-22(31-14-23)13-33-26(35)19-11-20-16-34(25(17(2)3)24(20)32-12-19)15-18-5-7-21(8-6-18)27(28,29)30/h9-12,14,17-18,21,25H,4-8,13,15-16H2,1-3H3,(H,33,35)/t18-,21-,25-/m0/s1
InChIKeyXUYMIRYNRKXKOR-HMHJJOSWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCS(=O)(=O)c1ccc(nc1)CNC(=O)c2cc3c(nc2)C(N(C3)CC4CCC(CC4)C(F)(F)F)C(C)C
OpenEye OEToolkits 2.0.6CCS(=O)(=O)c1ccc(nc1)CNC(=O)c2cc3c(nc2)[C@@H](N(C3)CC4CCC(CC4)C(F)(F)F)C(C)C
CACTVS 3.385CC[S](=O)(=O)c1ccc(CNC(=O)c2cnc3[CH](C(C)C)N(C[CH]4CC[CH](CC4)C(F)(F)F)Cc3c2)nc1
CACTVS 3.385CC[S](=O)(=O)c1ccc(CNC(=O)c2cnc3[C@H](C(C)C)N(C[C@H]4CC[C@@H](CC4)C(F)(F)F)Cc3c2)nc1
FormulaC27 H35 F3 N4 O3 S
Name(S)-N-((5-(ethylsulfonyl)pyridin-2-yl)methyl)-7-isopropyl-6-(((1r,4S)-4-(trifluoromethyl)cyclohexyl)methyl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide
ChEMBLCHEMBL4172726
DrugBank
ZINC
PDB chain5ntw Chain B Residue 601 [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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PDB5ntw Structural States of ROR gamma t: X-ray Elucidation of Molecular Mechanisms and Binding Interactions for Natural and Synthetic Compounds.
Resolution1.64 Å
Binding residue
(original residue number in PDB)		Q286 L287 R364 M365 R367 A368 F377 F378 F388 L396 I400 H479
Binding residue
(residue number reindexed from 1)		Q23 L24 R101 M102 R104 A105 F114 F115 F125 L133 I137 H216
Annotation score1
Binding affinityMOAD: ic50=0.6nM
BindingDB: IC50=<100nM,Ki=<100nM
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5ntw, PDBe:5ntw, PDBj:5ntw
PDBsum5ntw
PubMed28590087
UniProtP51449|RORG_HUMAN Nuclear receptor ROR-gamma (Gene Name=RORC)

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