Structure of PDB 4s0t Chain B Binding Site BS01

Receptor Information
>4s0t Chain B (length=283) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLTEEQRMMIRELMDAQMKTFDTTFSHFKNFRLPGVLESLQAPSREEAAK
WSQVRKDLCSLKVSLQLRGEDGSVWNYKPPADSGGKEIFSLLPHMADMST
YMFKGIISFAKVISYFRDLPIEDQISLLKGAAFELCQLRFNTVFNAETGT
WECGRLSYCLEDTAGGFQQLLLEPMLKFHYMLKKLQLHEEEYVLMQAISL
FSPDRPGVLQHRVVDQLQEQFAITLKSYIECNRPQPAHRFLFLKIMAMLT
ELRSINAQHTQRLLRIQDIHPFATPLMQELFGI
Ligand information
Ligand ID40U
InChIInChI=1S/C23H33ClN2O3/c1-15(2)20(25-19(27)13-16-5-6-16)21(28)26-12-11-23(29,22(3,4)14-26)17-7-9-18(24)10-8-17/h7-10,15-16,20,29H,5-6,11-14H2,1-4H3,(H,25,27)/t20-,23+/m1/s1
InChIKeyCZEQXLMAKRKHJC-OFNKIYASSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(C)[C@H](C(=O)N1CC[C@@](C(C1)(C)C)(c2ccc(cc2)Cl)O)NC(=O)CC3CC3
CACTVS 3.385CC(C)[CH](NC(=O)CC1CC1)C(=O)N2CC[C](O)(c3ccc(Cl)cc3)C(C)(C)C2
ACDLabs 12.01O=C(N2CCC(O)(c1ccc(Cl)cc1)C(C)(C2)C)C(NC(=O)CC3CC3)C(C)C
CACTVS 3.385CC(C)[C@@H](NC(=O)CC1CC1)C(=O)N2CC[C@](O)(c3ccc(Cl)cc3)C(C)(C)C2
OpenEye OEToolkits 1.9.2CC(C)C(C(=O)N1CCC(C(C1)(C)C)(c2ccc(cc2)Cl)O)NC(=O)CC3CC3
FormulaC23 H33 Cl N2 O3
NameN-{(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl}-2-cyclopropylacetamide
ChEMBLCHEMBL2398717
DrugBank
ZINCZINC000096272184
PDB chain4s0t Chain B Residue 501 [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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PDB4s0t Developing Adnectins That Target SRC Co-Activator Binding to PXR: A Structural Approach toward Understanding Promiscuity of PXR.
Resolution3.14 Å
Binding residue
(original residue number in PDB)		M243 F288 W299 Y306 M323 H327 H407 M425
Binding residue
(residue number reindexed from 1)		M95 F140 W151 Y158 M175 H179 H259 M277
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

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Molecular Function
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Biological Process
External links
PDB RCSB:4s0t, PDBe:4s0t, PDBj:4s0t
PDBsum4s0t
PubMed25579995
UniProtO75469|NR1I2_HUMAN Nuclear receptor subfamily 1 group I member 2 (Gene Name=NR1I2)

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