Structure of PDB 5k3m Chain A Binding Site BS01

Receptor Information
>5k3m Chain A (length=222) 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
KLPPKGKLRSLCSQHVERLQIF
Ligand information
Ligand ID6Q5
InChIInChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1
InChIKeyWCGUUGGRBIKTOS-GPOJBZKASA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O
OpenEye OEToolkits 2.0.4CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)C(=O)O
CACTVS 3.385C[CH]1CC[C]2(CC[C]3(C)C(=CC[CH]4[C]5(C)CC[CH](O)C(C)(C)[CH]5CC[C]34C)[CH]2[CH]1C)C(O)=O
OpenEye OEToolkits 2.0.4C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O
ACDLabs 12.01OC(C32CCC1(C)C5(C(CC=C1C2C(C(CC3)C)C)C4(CCC(O)C(C)(C)C4CC5)C)C)=O
FormulaC30 H48 O3
NameUrsolic acid ;
(3beta,5beta,18alpha,20beta)-3-hydroxyurs-12-en-28-oic acid
ChEMBLCHEMBL169
DrugBankDB15588
ZINCZINC000003978827
PDB chain5k3m 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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PDB5k3m Crystal structure of Retinoic acid receptor-related orphan receptor (ROR) gamma ligand binding domain complex with UUA
Resolution2.894 Å
Binding residue
(original residue number in PDB)		R364 M365 F377 F388 I400 H479
Binding residue
(residue number reindexed from 1)		R100 M101 F113 F124 I136 H215
Annotation score1
Binding affinityBindingDB: IC50=130nM
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:5k3m, PDBe:5k3m, PDBj:5k3m
PDBsum5k3m
PubMed
UniProtP51449|RORG_HUMAN Nuclear receptor ROR-gamma (Gene Name=RORC)

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