Structure of PDB 5vb6 Chain A Binding Site BS01

Receptor Information
>5vb6 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
KLPPKGKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFSGGGEKHK
ILHRLLQDS
Ligand information
Ligand ID927
InChIInChI=1S/C31H36N4O2/c1-23(2)18-21-35(29-11-7-10-27(22-29)33-30(36)26-8-5-4-6-9-26)31(37)34(3)28-14-12-24(13-15-28)25-16-19-32-20-17-25/h4-11,16-20,22,24,28H,12-15,21H2,1-3H3,(H,33,36)/t24-,28-
InChIKeyPITIPWBKTYAGSP-XBTDCMMSSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN([CH]1CC[CH](CC1)c2ccncc2)C(=O)N(CC=C(C)C)c3cccc(NC(=O)c4ccccc4)c3
ACDLabs 12.01C2CC(c1ccncc1)CCC2N(C(N(c4cccc(NC(=O)c3ccccc3)c4)C/C=C(/C)C)=O)C
OpenEye OEToolkits 2.0.6CC(=CCN(c1cccc(c1)NC(=O)c2ccccc2)C(=O)N(C)C3CCC(CC3)c4ccncc4)C
CACTVS 3.385CN([C@H]1CC[C@@H](CC1)c2ccncc2)C(=O)N(CC=C(C)C)c3cccc(NC(=O)c4ccccc4)c3
FormulaC31 H36 N4 O2
NameN-{3-[(3-methylbut-2-en-1-yl){methyl[trans-4-(pyridin-4-yl)cyclohexyl]carbamoyl}amino]phenyl}benzamide
ChEMBL
DrugBank
ZINC
PDB chain5vb6 Chain A Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5vb6 Structural studies unravel the active conformation of apo ROR gamma t nuclear receptor and a common inverse agonism of two diverse classes of ROR gamma t inhibitors.
Resolution2.041 Å
Binding residue
(original residue number in PDB)		L287 W317 C320 H323 L324 M365 R367 F388 H479 Y502
Binding residue
(residue number reindexed from 1)		L23 W53 C56 H59 L60 M101 R103 F124 H215 Y238
Annotation score1
Binding affinityMOAD: Kd=0.43uM
PDBbind-CN: -logKd/Ki=6.37,Kd=0.43uM
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:5vb6, PDBe:5vb6, PDBj:5vb6
PDBsum5vb6
PubMed28546429
UniProtP51449|RORG_HUMAN Nuclear receptor ROR-gamma (Gene Name=RORC);
Q15596

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