Structure of PDB 6ivx Chain G Binding Site BS02

Receptor Information
>6ivx Chain G (length=227) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWE
MWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVRM
CRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSED
EIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQSILAK
LPPAGKLASLCSQHVERLQIFQHLHPI
Ligand information
Ligand IDAYO
InChIInChI=1S/C26H29Cl2N3O5/c1-26(2,3)13-17-12-20(30-35-17)25-23(14-4-5-14)24(31-36-25)15(6-9-22(33)34)10-21(32)29-19-8-7-16(27)11-18(19)28/h7-8,11-12,14-15H,4-6,9-10,13H2,1-3H3,(H,29,32)(H,33,34)/t15-/m0/s1
InChIKeyDGQSIRLZPGLPLS-HNNXBMFYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)(C)Cc1onc(c1)c2onc([CH](CCC(O)=O)CC(=O)Nc3ccc(Cl)cc3Cl)c2C4CC4
OpenEye OEToolkits 2.0.6CC(C)(C)Cc1cc(no1)c2c(c(no2)[C@@H](CCC(=O)O)CC(=O)Nc3ccc(cc3Cl)Cl)C4CC4
CACTVS 3.385CC(C)(C)Cc1onc(c1)c2onc([C@@H](CCC(O)=O)CC(=O)Nc3ccc(Cl)cc3Cl)c2C4CC4
OpenEye OEToolkits 2.0.6CC(C)(C)Cc1cc(no1)c2c(c(no2)C(CCC(=O)O)CC(=O)Nc3ccc(cc3Cl)Cl)C4CC4
ACDLabs 12.01C(=O)(CC(c2c(c(c1noc(CC(C)(C)C)c1)on2)C3CC3)CCC(O)=O)Nc4ccc(cc4Cl)Cl
FormulaC26 H29 Cl2 N3 O5
Name(4S)-4-[4'-cyclopropyl-5-(2,2-dimethylpropyl)[3,5'-bi-1,2-oxazol]-3'-yl]-6-[(2,4-dichlorophenyl)amino]-6-oxohexanoic acid
ChEMBLCHEMBL4597168
DrugBank
ZINC
PDB chain6ivx Chain G Residue 9000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6ivx Discovery of Second Generation ROR gamma Inhibitors Composed of an Azole Scaffold.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		L287 C320 H323 M365 A368 V376 F377 F378 I400 F401
Binding residue
(residue number reindexed from 1)		L22 C55 H58 M100 A103 V111 F112 F113 I135 F136
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:6ivx, PDBe:6ivx, PDBj:6ivx
PDBsum6ivx
PubMed30776227
UniProtP51449|RORG_HUMAN Nuclear receptor ROR-gamma (Gene Name=RORC)

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