Structure of PDB 5ntk Chain A Binding Site BS01

Receptor Information
>5ntk 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]
ASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMW
EMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVR
MCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSE
DEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLSKTHRQSILA
KLPPKGKLRSLCSQHVERLQIFQHL
Ligand information
Ligand ID99N
InChIInChI=1S/C37H56N2O7S/c1-26(4-13-35(40)38-25-27-5-8-29(9-6-27)45-23-20-39-18-21-44-22-19-39)32-11-12-33-31-10-7-28-24-30(46-47(41,42)43)14-16-36(28,2)34(31)15-17-37(32,33)3/h5-9,26,30-34H,4,10-25H2,1-3H3,(H,38,40)(H,41,42,43)/t26-,30+,31+,32-,33+,34+,36+,37-/m1/s1
InChIKeyYYAVRELUMNJNKQ-RMCWQMHZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(CCC(=O)NCc1ccc(cc1)OCCN2CCOCC2)C3CCC4C3(CCC5C4CC=C6C5(CCC(C6)OS(=O)(=O)O)C)C
OpenEye OEToolkits 2.0.6C[C@H](CCC(=O)NCc1ccc(cc1)OCCN2CCOCC2)[C@H]3CC[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)OS(=O)(=O)O)C)C
CACTVS 3.385C[CH](CCC(=O)NCc1ccc(OCCN2CCOCC2)cc1)[CH]3CC[CH]4[CH]5CC=C6C[CH](CC[C]6(C)[CH]5CC[C]34C)O[S](O)(=O)=O
CACTVS 3.385C[C@H](CCC(=O)NCc1ccc(OCCN2CCOCC2)cc1)[C@H]3CC[C@H]4[C@@H]5CC=C6C[C@H](CC[C@]6(C)[C@H]5CC[C@]34C)O[S](O)(=O)=O
FormulaC37 H56 N2 O7 S
Name
ChEMBL
DrugBank
ZINC
PDB chain5ntk Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ntk Structural States of ROR gamma t: X-ray Elucidation of Molecular Mechanisms and Binding Interactions for Natural and Synthetic Compounds.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		C285 Q286 L287 M313 W317 M365 R367 L391 C393 H479
Binding residue
(residue number reindexed from 1)		C21 Q22 L23 M49 W53 M101 R103 L127 C129 H215
Annotation score1
Binding affinityMOAD: ic50=9.7nM
PDBbind-CN: -logKd/Ki=8.01,IC50=9.7nM
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:5ntk, PDBe:5ntk, PDBj:5ntk
PDBsum5ntk
PubMed28590087
UniProtP51449|RORG_HUMAN Nuclear receptor ROR-gamma (Gene Name=RORC)

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