Structure of PDB 5g44 Chain A Binding Site BS02

Receptor Information
>5g44 Chain A (length=245) 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
KLPPKGKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFSGG
Ligand information
Ligand IDI6G
InChIInChI=1S/C11H12N2O2/c1-6-7(2)13-11-9(15-3)5-4-8(14)10(11)12-6/h4-5,14H,1-3H3
InChIKeyYKNPPZPHWDKZHL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c(nc2c(ccc(c2n1)O)OC)C
ACDLabs 12.01n1c2c(O)ccc(OC)c2nc(c1C)C
CACTVS 3.385COc1ccc(O)c2nc(C)c(C)nc12
FormulaC11 H12 N2 O2
Name8-methoxy-2,3-dimethylquinoxalin-5-ol
ChEMBL
DrugBank
ZINCZINC000263621281
PDB chain5g44 Chain A Residue 1510 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5g44 Fragment Screening of Rorgammat Using Cocktail Crystallography: Identification of Simultaneous Binding of Multiple Fragments.
Resolution1.84 Å
Binding residue
(original residue number in PDB)		H323 M365 F377 F378 F388
Binding residue
(residue number reindexed from 1)		H59 M101 F113 F114 F124
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5g44, PDBe:5g44, PDBj:5g44
PDBsum5g44
PubMed27432277
UniProtP51449|RORG_HUMAN Nuclear receptor ROR-gamma (Gene Name=RORC)

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