Structure of PDB 7jtw Chain A Binding Site BS01

Receptor Information
>7jtw Chain A (length=259) 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
KLPPKGKLRSLCSQHVERMQIFQHLHPIVVQAAFPPLYKELFSTGGSGDH
KIIHRLLQE
Ligand information
Ligand IDVK4
InChIInChI=1S/C30H36Cl2N2O5/c1-19-15-24(13-14-34(19)30(38)21-9-5-6-10-21)39-26-18-23(31)17-25(29(26)32)33-27(35)16-22(11-12-28(36)37)20-7-3-2-4-8-20/h2-4,7-8,17-19,21-22,24H,5-6,9-16H2,1H3,(H,33,35)(H,36,37)/t19-,22-,24-/m1/s1
InChIKeyNWXXXIQTJWEGQR-ZFJSRUIDSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c1(cc(Cl)cc(c1Cl)OC2CC(N(CC2)C(C3CCCC3)=O)C)NC(=O)CC(c4ccccc4)CCC(O)=O
CACTVS 3.385C[CH]1C[CH](CCN1C(=O)C2CCCC2)Oc3cc(Cl)cc(NC(=O)C[CH](CCC(O)=O)c4ccccc4)c3Cl
OpenEye OEToolkits 2.0.7C[C@@H]1C[C@@H](CCN1C(=O)C2CCCC2)Oc3cc(cc(c3Cl)NC(=O)C[C@@H](CCC(=O)O)c4ccccc4)Cl
CACTVS 3.385C[C@@H]1C[C@@H](CCN1C(=O)C2CCCC2)Oc3cc(Cl)cc(NC(=O)C[C@@H](CCC(O)=O)c4ccccc4)c3Cl
OpenEye OEToolkits 2.0.7CC1CC(CCN1C(=O)C2CCCC2)Oc3cc(cc(c3Cl)NC(=O)CC(CCC(=O)O)c4ccccc4)Cl
FormulaC30 H36 Cl2 N2 O5
Name(4R)-6-[(2,5-dichloro-3-{[(2R,4R)-1-(cyclopentanecarbonyl)-2-methylpiperidin-4-yl]oxy}phenyl)amino]-6-oxo-4-phenylhexanoic acid
ChEMBL
DrugBank
ZINC
PDB chain7jtw 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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PDB7jtw Discovery of 6-Oxo-4-phenyl-hexanoic acid derivatives as ROR gamma t inverse agonists showing favorable ADME profile.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		W317 C320 H323 A327 M365 A368 V376 F377 E379 F388 L391 I397 S404
Binding residue
(residue number reindexed from 1)		W53 C56 H59 A63 M101 A104 V112 F113 E115 F124 L127 I133 S140
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:7jtw, PDBe:7jtw, PDBj:7jtw
PDBsum7jtw
PubMed33493627
UniProtP51449|RORG_HUMAN Nuclear receptor ROR-gamma (Gene Name=RORC)

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