Structure of PDB 6e42 Chain D Binding Site BS05

Receptor Information
>6e42 Chain D (length=372) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VGFALPNPQENLPDFYNDWMFIAKHLPDLIESGQLRERVEKLNMLSIDHL
TDHKSQRLARLVLGCITMAYVWGKGHGDVRKVLPRNIAVPYCQLSAALEL
PPILVYADCVLANWKKKDPNKPLTYENMDVLFSFRDGDCSKGFFLVSLLV
EIAAASAIKVIPTVFKAMQMQERDTLLKALLEIASCLEKALQVFHQIHDH
VNPKAFFSVLRIYLSGWKGNPQLSDGLVYEGFWEDPKEFAGGSAGQSSVF
QCFDVLLGIQQTAGGGHAAQFLQDMRRYMPPAHRNFLCSLESNPSVREFV
LSKGDAGLREAYDACVKALVSLRSYHLQIVTKYILIPASQQPSKLEAKGT
GGTDLMNFLKTVRSTTEKSLLK
Ligand information
Ligand IDHQJ
InChIInChI=1S/C9H7ClN2/c10-8-3-1-2-7(4-8)9-5-11-6-12-9/h1-6H,(H,11,12)
InChIKeyYAJYVAFOVNSPBQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Clc1cccc(c1)c2c[nH]cn2
ACDLabs 12.01c1(cccc(c1)c2cncn2)Cl
OpenEye OEToolkits 2.0.6c1cc(cc(c1)Cl)c2c[nH]cn2
FormulaC9 H7 Cl N2
Name4-(3-chlorophenyl)-1H-imidazole
ChEMBLCHEMBL4871575
DrugBank
ZINCZINC000039132756
PDB chain6e42 Chain D Residue 504 [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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PDB6e42 High-resolution structures of inhibitor complexes of human indoleamine 2,3-dioxygenase 1 in a new crystal form.
Resolution2.103 Å
Binding residue
(original residue number in PDB)		A116 L120 P121 W253
Binding residue
(residue number reindexed from 1)		A96 L100 P101 W233
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:6e42, PDBe:6e42, PDBj:6e42
PDBsum6e42
PubMed30387777
UniProtP14902|I23O1_HUMAN Indoleamine 2,3-dioxygenase 1 (Gene Name=IDO1)

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