Structure of PDB 7kco Chain A Binding Site BS03

Receptor Information
>7kco Chain A (length=248) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLAPYASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQ
RKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAME
VVLVRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSA
LHFSEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHR
QSILAKLPPKGKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFS
Ligand information
Ligand IDWB7
InChIInChI=1S/C27H29ClN2O4S2/c1-36(32,33)22-8-6-19(7-9-22)17-29-26(31)24-16-20-10-15-34-27(25(20)35-24)11-13-30(14-12-27)18-21-4-2-3-5-23(21)28/h2-9,16H,10-15,17-18H2,1H3,(H,29,31)
InChIKeyFADIARAUFGUAAD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[S](=O)(=O)c1ccc(CNC(=O)c2sc3c(CCOC34CCN(CC4)Cc5ccccc5Cl)c2)cc1
ACDLabs 12.01O=C(NCc1ccc(S(=O)(=O)C)cc1)c4sc5C2(CCN(CC2)Cc3ccccc3Cl)OCCc5c4
OpenEye OEToolkits 2.0.7CS(=O)(=O)c1ccc(cc1)CNC(=O)c2cc3c(s2)C4(CCN(CC4)Cc5ccccc5Cl)OCC3
FormulaC27 H29 Cl N2 O4 S2
Name1-[(2-chlorophenyl)methyl]-N-{[4-(methylsulfonyl)phenyl]methyl}-4',5'-dihydrospiro[piperidine-4,7'-thieno[2,3-c]pyran]-2'-carboxamide
ChEMBLCHEMBL5081557
DrugBank
ZINC
PDB chain7kco 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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PDB7kco Defining Target Engagement Required for Efficacy In Vivo at the Retinoic Acid Receptor-Related Orphan Receptor C2 (ROR gamma t).
Resolution1.86 Å
Binding residue
(original residue number in PDB)		Q286 L287 W317 C320 M365 R367 A368 V376 F377 L396 H479
Binding residue
(residue number reindexed from 1)		Q27 L28 W58 C61 M106 R108 A109 V117 F118 L137 H220
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:7kco, PDBe:7kco, PDBj:7kco
PDBsum7kco
PubMed33852312
UniProtP51449|RORG_HUMAN Nuclear receptor ROR-gamma (Gene Name=RORC)

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