Structure of PDB 4x1g Chain A Binding Site BS02

Receptor Information
>4x1g Chain A (length=279) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLTEEQRMMIRELMDAQMKTFDTTFSHFKNFRLPGVSREEAAKWSQVRKD
LCSLKVSLQLRGEDGSVWNYKPPADSGGKEIFSLLPHMADMSTYMFKGII
SFAKVISYFRDLPIEDQISLLKGAAFELCQLRFNTVFNAETGTWECGRLS
YCLEDTAGGFQQLLLEPMLKFHYMLKKLQLHEEEYVLMQAISLFSPDRPG
VLQHRVVDQLQEQFAITLKSYIECNRPQPAHRFLFLKIMAMLTELRSINA
QHTQRLLRIQDIHPFATPLMQELFGITGS
Ligand information
Ligand ID3WG
InChIInChI=1S/C10H5Cl9/c11-3-1-2(4(12)5(3)13)9(17)7(15)6(14)8(1,16)10(9,18)19/h1-5H/t1-,2+,3+,4-,5-,8+,9-
InChIKeyOCHOKXCPKDPNQU-DFACZZRHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2C12C(C(C(C1Cl)Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl
CACTVS 3.385Cl[CH]1[CH](Cl)[CH]2[CH]([CH]1Cl)[C]3(Cl)C(=C(Cl)[C]2(Cl)C3(Cl)Cl)Cl
CACTVS 3.385Cl[C@H]1[C@H](Cl)[C@@H]2[C@H]([C@@H]1Cl)[C@]3(Cl)C(=C(Cl)[C@@]2(Cl)C3(Cl)Cl)Cl
OpenEye OEToolkits 1.9.2[C@@H]12[C@@H]([C@H](C([C@H]1Cl)Cl)Cl)[C@]3(C(=C([C@@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl
ACDLabs 12.01ClC2=C(Cl)C3(Cl)C1C(Cl)C(Cl)C(Cl)C1C2(Cl)C3(Cl)Cl
FormulaC10 H5 Cl9
NameTrans-nonachlor
ChEMBL
DrugBank
ZINCZINC000100830603
PDB chain4x1g Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4x1g Synergistic activation of human pregnane X receptor by binary cocktails of pharmaceutical and environmental compounds.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		M243 F281 Q285 F288 W299 Y306 M323
Binding residue
(residue number reindexed from 1)		M88 F126 Q130 F133 W144 Y151 M168
Annotation score1
Binding affinityMOAD: Ki=3.01uM
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4x1g, PDBe:4x1g, PDBj:4x1g
PDBsum4x1g
PubMed26333997
UniProtO75469|NR1I2_HUMAN Nuclear receptor subfamily 1 group I member 2 (Gene Name=NR1I2)

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