Structure of PDB 7zub Chain D Binding Site BS01

Receptor Information
>7zub Chain D (length=157) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PLQPPSILEIRTKNFIFRTKHKLDFTPIGCDAKGRIVLGYTEAELCTRGS
GYQFIHAADMLYCAESHIRMIKTGESGMIVFRLLTKNNRWTWVQSNARLL
YKNGRPDYIIVTQRPLTDEEGTEHLRKRNTKLPFMFTTGEAVLYEATNPF
PAIMDPL
Ligand information
Ligand IDJY6
InChIInChI=1S/C16H10N2O2/c19-15-10-6-2-4-8-12(10)17-14(15)13-9-5-1-3-7-11(9)18-16(13)20/h1-8,17H,(H,18,20)/b14-13-
InChIKeyCRDNMYFJWFXOCH-YPKPFQOOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C(=C3C(=O)c4ccccc4N3)C(=O)N2
OpenEye OEToolkits 2.0.7c1ccc2c(c1)/C(=C/3\C(=O)c4ccccc4N3)/C(=O)N2
CACTVS 3.385O=C1Nc2ccccc2C1=C3Nc4ccccc4C3=O
CACTVS 3.385O=C1Nc2ccccc2\C1=C/3Nc4ccccc4C/3=O
FormulaC16 H10 N2 O2
Name(3~{Z})-3-(3-oxidanylidene-1~{H}-indol-2-ylidene)-1~{H}-indol-2-one;
indirubin
ChEMBLCHEMBL1276127
DrugBank
ZINCZINC000018825333
PDB chain7zub Chain D Residue 1001 [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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PDB7zub Cryo-EM structure of the agonist-bound Hsp90-XAP2-AHR cytosolic complex.
Resolution2.85 Å
Binding residue
(original residue number in PDB)		H291 F295 P297 F324 I325 C333 H337 F351 L353 S365
Binding residue
(residue number reindexed from 1)		H21 F25 P27 F54 I55 C63 H67 F81 L83 S95
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0046983 protein dimerization activity
Biological Process
GO:0006355 regulation of DNA-templated transcription
GO:0006805 xenobiotic metabolic process
GO:0009410 response to xenobiotic stimulus

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Molecular Function
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Biological Process
External links
PDB RCSB:7zub, PDBe:7zub, PDBj:7zub
PDBsum7zub
PubMed36385050
UniProtP35869|AHR_HUMAN Aryl hydrocarbon receptor (Gene Name=AHR)

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