Structure of PDB 7e0t Chain B Binding Site BS02

Receptor Information
>7e0t Chain B (length=370) 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
GTDLMNFLKTVRSTTEKSLL
Ligand information
Ligand IDHU9
InChIInChI=1S/C14H18BrN3O/c15-11-5-6-12-10(8-17-18-12)14(11)16-7-9-3-1-2-4-13(9)19/h5-6,8-9,13,16,19H,1-4,7H2,(H,17,18)/t9-,13+/m0/s1
InChIKeyUQMKMSCULIEFQV-TVQRCGJNSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O[CH]1CCCC[CH]1CNc2c(Br)ccc3[nH]ncc23
OpenEye OEToolkits 2.0.7c1cc(c(c2c1[nH]nc2)NCC3CCCCC3O)Br
OpenEye OEToolkits 2.0.7c1cc(c(c2c1[nH]nc2)NC[C@@H]3CCCC[C@H]3O)Br
CACTVS 3.385O[C@@H]1CCCC[C@H]1CNc2c(Br)ccc3[nH]ncc23
FormulaC14 H18 Br N3 O
Name(1~{R},2~{S})-2-[[(5-bromanyl-1~{H}-indazol-4-yl)amino]methyl]cyclohexan-1-ol
ChEMBLCHEMBL5221020
DrugBank
ZINC
PDB chain7e0t Chain B 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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PDB7e0t X-ray Structure-Guided Discovery of a Potent, Orally Bioavailable, Dual Human Indoleamine/Tryptophan 2,3-Dioxygenase (hIDO/hTDO) Inhibitor That Shows Activity in a Mouse Model of Parkinson's Disease.
Resolution2.137 Å
Binding residue
(original residue number in PDB)		Y126 F163 F226 R231 G262 S263 A264
Binding residue
(residue number reindexed from 1)		Y115 F152 F215 R220 G251 S252 A253
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:7e0t, PDBe:7e0t, PDBj:7e0t
PDBsum7e0t
PubMed34110158
UniProtP14902|I23O1_HUMAN Indoleamine 2,3-dioxygenase 1 (Gene Name=IDO1)

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