Structure of PDB 5vb5 Chain A Binding Site BS01

Receptor Information
>5vb5 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 ID92A
InChIInChI=1S/C30H40ClN3O3/c1-21(2)4-14-29(36)33-27(30(37)34-18-16-22(3)17-19-34)20-24-7-12-26(13-8-24)32-28(35)15-9-23-5-10-25(31)11-6-23/h5-8,10-13,21-22,27H,4,9,14-20H2,1-3H3,(H,32,35)(H,33,36)/t27-/m1/s1
InChIKeyLEQKKFVJROREDY-HHHXNRCGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC1CCN(CC1)C(=O)[C@@H](Cc2ccc(cc2)NC(=O)CCc3ccc(cc3)Cl)NC(=O)CCC(C)C
CACTVS 3.385CC(C)CCC(=O)N[C@H](Cc1ccc(NC(=O)CCc2ccc(Cl)cc2)cc1)C(=O)N3CCC(C)CC3
OpenEye OEToolkits 2.0.6CC1CCN(CC1)C(=O)C(Cc2ccc(cc2)NC(=O)CCc3ccc(cc3)Cl)NC(=O)CCC(C)C
CACTVS 3.385CC(C)CCC(=O)N[CH](Cc1ccc(NC(=O)CCc2ccc(Cl)cc2)cc1)C(=O)N3CCC(C)CC3
ACDLabs 12.01C(CC(=O)NC(C(=O)N1CCC(CC1)C)Cc3ccc(NC(CCc2ccc(Cl)cc2)=O)cc3)C(C)C
FormulaC30 H40 Cl N3 O3
NameN-[(2R)-3-(4-{[3-(4-chlorophenyl)propanoyl]amino}phenyl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-4-methylpentanamide
ChEMBL
DrugBank
ZINC
PDB chain5vb5 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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PDB5vb5 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.
Resolution2.226 Å
Binding residue
(original residue number in PDB)		Q286 W317 C320 L324 R364 M365 F378 F388 H479 Y502 F506
Binding residue
(residue number reindexed from 1)		Q22 W53 C56 L60 R100 M101 F114 F124 H215 Y238 F242
Annotation score1
Binding affinityMOAD: Kd=0.35uM
PDBbind-CN: -logKd/Ki=6.46,Kd=0.35uM
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:5vb5, PDBe:5vb5, PDBj:5vb5
PDBsum5vb5
PubMed28546429
UniProtP51449|RORG_HUMAN Nuclear receptor ROR-gamma (Gene Name=RORC);
Q15596

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