Structure of PDB 5ufr Chain A Binding Site BS01

Receptor Information
>5ufr Chain A (length=223) 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
KLPPKGKLRSLCSQHVERLQIFQ
Ligand information
Ligand ID88J
InChIInChI=1S/C27H24ClN5O/c1-32(2)26-24(18-7-5-4-6-8-18)25(28)21-15-20(9-10-22(21)31-26)27(34,19-11-13-29-14-12-19)23-16-30-17-33(23)3/h4-17,34H,1-3H3/t27-/m1/s1
InChIKeySEJAMGYPDDPTHR-HHHXNRCGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cn1cncc1C(c2ccncc2)(c3ccc4c(c3)c(c(c(n4)N(C)C)c5ccccc5)Cl)O
CACTVS 3.385CN(C)c1nc2ccc(cc2c(Cl)c1c3ccccc3)[C](O)(c4ccncc4)c5cncn5C
ACDLabs 12.01c1ccc(cc1)c3c(N(C)C)nc2ccc(cc2c3Cl)C(c4ccncc4)(c5cncn5C)O
CACTVS 3.385CN(C)c1nc2ccc(cc2c(Cl)c1c3ccccc3)[C@](O)(c4ccncc4)c5cncn5C
OpenEye OEToolkits 2.0.6Cn1cncc1[C@@](c2ccncc2)(c3ccc4c(c3)c(c(c(n4)N(C)C)c5ccccc5)Cl)O
FormulaC27 H24 Cl N5 O
Name(S)-[4-chloro-2-(dimethylamino)-3-phenylquinolin-6-yl](1-methyl-1H-imidazol-5-yl)(pyridin-4-yl)methanol
ChEMBL
DrugBank
ZINC
PDB chain5ufr Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ufr Identification and structure activity relationships of quinoline tertiary alcohol modulators of ROR gamma t.
Resolution2.068 Å
Binding residue
(original residue number in PDB)		Q286 L287 C320 H323 M365 F377 E379 F388 I400
Binding residue
(residue number reindexed from 1)		Q22 L23 C56 H59 M101 F113 E115 F124 I136
Annotation score1
Binding affinityMOAD: Kd=0.002uM
PDBbind-CN: -logKd/Ki=8.70,Kd=0.002uM
BindingDB: Kd=2.0nM,IC50=7.5nM
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:5ufr, PDBe:5ufr, PDBj:5ufr
PDBsum5ufr
PubMed28318945
UniProtP51449|RORG_HUMAN Nuclear receptor ROR-gamma (Gene Name=RORC)

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