Structure of PDB 6ucg Chain A Binding Site BS01

Receptor Information
>6ucg Chain A (length=241) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWEM
WERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVRMC
RAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSEDE
IALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLHKTHRQSILAKL
PPKGKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFS
Ligand information
Ligand IDQ3Y
InChIInChI=1S/C23H21ClFN3O4/c24-15-4-1-3-13(12-7-8-12)19(15)22(30)28-17-6-2-5-16(25)20(17)21(26-28)27-10-9-14(23(31)32)18(29)11-27/h1-6,12,14,18,29H,7-11H2,(H,31,32)/t14-,18-/m1/s1
InChIKeyIBIKHMZPHNKTHM-RDTXWAMCSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O[C@@H]1CN(CC[C@H]1C(O)=O)c2nn(C(=O)c3c(Cl)cccc3C4CC4)c5cccc(F)c25
OpenEye OEToolkits 2.0.7c1cc(c(c(c1)Cl)C(=O)n2c3cccc(c3c(n2)N4CC[C@H]([C@@H](C4)O)C(=O)O)F)C5CC5
CACTVS 3.385O[CH]1CN(CC[CH]1C(O)=O)c2nn(C(=O)c3c(Cl)cccc3C4CC4)c5cccc(F)c25
ACDLabs 12.01n1(nc(c2c(F)cccc12)N3CC(C(C(=O)O)CC3)O)C(c4c(cccc4C5CC5)Cl)=O
OpenEye OEToolkits 2.0.7c1cc(c(c(c1)Cl)C(=O)n2c3cccc(c3c(n2)N4CCC(C(C4)O)C(=O)O)F)C5CC5
FormulaC23 H21 Cl F N3 O4
Name(3S,4R)-1-[1-(2-chloro-6-cyclopropylbenzene-1-carbonyl)-4-fluoro-1H-indazol-3-yl]-3-hydroxypiperidine-4-carboxylic acid
ChEMBLCHEMBL4439154
DrugBank
ZINC
PDB chain6ucg 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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PDB6ucg Discovery ofN-(Indazol-3-yl)piperidine-4-carboxylic Acids as ROR gamma t Allosteric Inhibitors for Autoimmune Diseases.
Resolution2.87 Å
Binding residue
(original residue number in PDB)		L324 I328 Q329 K354 L483 Q484 A496 A497 F498 L501 Y502 L505 F506
Binding residue
(residue number reindexed from 1)		L58 I62 Q63 K88 L217 Q218 A230 A231 F232 L235 Y236 L239 F240
Annotation score1
Binding affinityBindingDB: IC50=29.0nM
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:6ucg, PDBe:6ucg, PDBj:6ucg
PDBsum6ucg
PubMed32071676
UniProtP51449|RORG_HUMAN Nuclear receptor ROR-gamma (Gene Name=RORC)

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