Structure of PDB 5g42 Chain A Binding Site BS02

Receptor Information
>5g42 Chain A (length=252) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ENLYFQGASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTG
YQRKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGA
MEVVLVRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSL
SALHFSEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKT
HRQSILAKLPPKGKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFS
GG
Ligand information
Ligand ID4TU
InChIInChI=1S/C9H9ClN2O/c10-7-1-2-8-6(5-7)3-4-12(8)9(11)13/h1-2,5H,3-4H2,(H2,11,13)
InChIKeyBOMYLDVQOSGKAD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.5c1cc2c(cc1Cl)CCN2C(=O)N
CACTVS 3.385NC(=O)N1CCc2cc(Cl)ccc12
FormulaC9 H9 Cl N2 O
Name5-chloranyl-2,3-dihydroindole-1-carboxamide
ChEMBL
DrugBank
ZINCZINC000000396968
PDB chain5g42 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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PDB5g42 Fragment Screening of Rorgammat Using Cocktail Crystallography: Identification of Simultaneous Binding of Multiple Fragments.
Resolution1.72 Å
Binding residue
(original residue number in PDB)		C320 H323 V376 F377 F378 F388
Binding residue
(residue number reindexed from 1)		C63 H66 V119 F120 F121 F131
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=2.30,Kd>5mM
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:5g42, PDBe:5g42, PDBj:5g42
PDBsum5g42
PubMed27432277
UniProtP51449|RORG_HUMAN Nuclear receptor ROR-gamma (Gene Name=RORC)

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