Structure of PDB 7ah5 Chain B Binding Site BS03

Receptor Information
>7ah5 Chain B (length=371) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SKEYHIDEEVGFALPNPQENLPDFYNDWMFIAKHLPDLIESGQLRERVEK
LNMLSIDHLTDHKSQRLARLVLGCITMAYVWGKGHGDVRKVLPRNIAVPY
CQLSKKLELPPILVYADCVLANWKKKDPNKPLTYENMDVLFSFRDGDCSK
GFFLVSLLVEIAAASAIKVIPTVFKAMQMQERDTLLKALLEIASCLEKAL
QVFHQIHDHVNPKAFFSVLRIYLSGWKGNPQLSDGLVYEGFWEDPKEFAG
GSAGQSSVFQCFDVLLGIQQTAGGGHAAQFLQDMRRYMPPAHRNFLCSLE
SNPSVREFVLSKGDAGLREAYDACVKALVSLRSYHLQIVTKYILIPASQG
GTDLMNFLKTVRSTTEKSLLK
Ligand information
Ligand IDRCQ
InChIInChI=1S/C8H7ClN4/c9-5-1-2-7(10)6(3-5)8-11-4-12-13-8/h1-4H,10H2,(H,11,12,13)
InChIKeyYLZNCOGLABONRN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1ccc(Cl)cc1c2[nH]ncn2
OpenEye OEToolkits 2.0.7c1cc(c(cc1Cl)c2[nH]ncn2)N
FormulaC8 H7 Cl N4
Name4-chloranyl-2-(1~{H}-1,2,4-triazol-5-yl)aniline;
MMG-0706
ChEMBLCHEMBL4871312
DrugBank
ZINC
PDB chain7ah5 Chain B Residue 503 [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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PDB7ah5 Azole-Based Indoleamine 2,3-Dioxygenase 1 (IDO1) Inhibitors.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		F214 F270 R343 H346
Binding residue
(residue number reindexed from 1)		F203 F259 R332 H335
Annotation score1
Enzymatic activity
Enzyme Commision number 1.13.11.52: indoleamine 2,3-dioxygenase.
Gene Ontology
Molecular Function
GO:0004833 tryptophan 2,3-dioxygenase activity
GO:0009055 electron transfer activity
GO:0016702 oxidoreductase activity, acting on single donors with incorporation of molecular oxygen, incorporation of two atoms of oxygen
GO:0020037 heme binding
GO:0033754 indoleamine 2,3-dioxygenase activity
GO:0046872 metal ion binding
GO:0051213 dioxygenase activity
Biological Process
GO:0002376 immune system process
GO:0002666 positive regulation of T cell tolerance induction
GO:0002678 positive regulation of chronic inflammatory response
GO:0002830 positive regulation of type 2 immune response
GO:0006569 tryptophan catabolic process
GO:0006954 inflammatory response
GO:0007565 female pregnancy
GO:0019441 tryptophan catabolic process to kynurenine
GO:0019805 quinolinate biosynthetic process
GO:0032496 response to lipopolysaccharide
GO:0032693 negative regulation of interleukin-10 production
GO:0032735 positive regulation of interleukin-12 production
GO:0033555 multicellular organismal response to stress
GO:0034276 kynurenic acid biosynthetic process
GO:0034354 'de novo' NAD biosynthetic process from tryptophan
GO:0036269 swimming behavior
GO:0042098 T cell proliferation
GO:0042130 negative regulation of T cell proliferation
GO:0043065 positive regulation of apoptotic process
GO:0046006 regulation of activated T cell proliferation
GO:0070233 negative regulation of T cell apoptotic process
GO:0070234 positive regulation of T cell apoptotic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0030485 smooth muscle contractile fiber
GO:0032421 stereocilium bundle

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7ah5, PDBe:7ah5, PDBj:7ah5
PDBsum7ah5
PubMed33557523
UniProtP14902|I23O1_HUMAN Indoleamine 2,3-dioxygenase 1 (Gene Name=IDO1)

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