Structure of PDB 5m96 Chain B Binding Site BS02

Receptor Information
>5m96 Chain B (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
DEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLSKTHRQSILA
KLPPKGKLRSLCSQHVERLQIFQ
Ligand information
Ligand IDQ6Y
InChIInChI=1S/C26H33N7O2/c1-17-14-31(10-11-33(17)26(35)20-6-4-5-7-20)15-22-18(2)23(16-32-9-8-27-24(22)32)30-25(34)21-12-28-19(3)29-13-21/h8-9,12-13,16-17,20H,4-7,10-11,14-15H2,1-3H3,(H,30,34)/t17-/m0/s1
InChIKeyGMRCLEMCHGYDSY-KRWDZBQOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1c(cn2ccnc2c1CN3CCN(C(C3)C)C(=O)C4CCCC4)NC(=O)c5cnc(nc5)C
OpenEye OEToolkits 2.0.6Cc1c(cn2ccnc2c1CN3CCN([C@H](C3)C)C(=O)C4CCCC4)NC(=O)c5cnc(nc5)C
CACTVS 3.385C[CH]1CN(CCN1C(=O)C2CCCC2)Cc3c(C)c(NC(=O)c4cnc(C)nc4)cn5ccnc35
CACTVS 3.385C[C@H]1CN(CCN1C(=O)C2CCCC2)Cc3c(C)c(NC(=O)c4cnc(C)nc4)cn5ccnc35
FormulaC26 H33 N7 O2
Name~{N}-[8-[[(3~{S})-4-cyclopentylcarbonyl-3-methyl-piperazin-1-yl]methyl]-7-methyl-imidazo[1,2-a]pyridin-6-yl]-2-methyl-pyrimidine-5-carboxamide
ChEMBLCHEMBL5187263
DrugBank
ZINCZINC000584905655
PDB chain5m96 Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5m96 Synthesis and Biological Evaluation of New Triazolo- and Imidazolopyridine ROR gamma t Inverse Agonists.
Resolution1.77 Å
Binding residue
(original residue number in PDB)		L287 C320 H323 M365 A368 V376 F377 F388 L396 I397 I400 F401 S404 H479
Binding residue
(residue number reindexed from 1)		L23 C56 H59 M101 A104 V112 F113 F124 L132 I133 I136 F137 S140 H215
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:5m96, PDBe:5m96, PDBj:5m96
PDBsum5m96
PubMed27902884
UniProtP51449|RORG_HUMAN Nuclear receptor ROR-gamma (Gene Name=RORC)

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