Structure of PDB 5xe1 Chain A Binding Site BS02

Receptor Information
>5xe1 Chain A (length=368) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TISKEYHIDEEVGFALPNPQENLPDFYNDWMFIAKHLPDLIESGQLRERV
EKLNMLSIDHLTDHKSQRLARLVLGCITMAYVWGKGHGDVRKVLPRNIAV
PYCQLSKKLELPPILVYADCVLANWKKKDPNKPLTYENMDVLFSFRDGDC
SKGFFLVSLLVEIAAASAIKVIPTVFKAMQMQERDTLLKALLEIASCLEK
ALQVFHQIHDHVNPKAFFSVLRIYLSGWKGNPQLSDGLVYEGFWEDPKEF
AGGSAGQSSVFQCFDVLLGIQQTAHAAQFLQDMRRYMPPAHRNFLCSLES
NPSVREFVLSKGDAGLREAYDACVKALVSLRSYHLQIVTKYILIPASQTD
LMNFLKTVRSTTEKSLLK
Ligand information
Ligand IDIUU
InChIInChI=1S/C9H7ClFN5O2/c10-5-3-4(1-2-6(5)11)13-9(14-17)7-8(12)16-18-15-7/h1-3,17H,(H2,12,16)(H,13,14)
InChIKeyHGXSLPIXNPASGZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(c(cc1N/C(=N/O)/c2c(non2)N)Cl)F
CACTVS 3.385Nc1nonc1C(Nc2ccc(F)c(Cl)c2)=NO
OpenEye OEToolkits 2.0.6c1cc(c(cc1NC(=NO)c2c(non2)N)Cl)F
CACTVS 3.385Nc1nonc1C(/Nc2ccc(F)c(Cl)c2)=N\O
FormulaC9 H7 Cl F N5 O2
Name4-Amino-N-(3-chloro-4-fluorophenyl)-N'-hydroxy-1,2,5-oxadiazole-3-carboxamidine
ChEMBLCHEMBL584991
DrugBank
ZINCZINC000045319649
PDB chain5xe1 Chain A 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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PDB5xe1 Structural insights into the binding mechanism of IDO1 with hydroxylamidine based inhibitor INCB14943
Resolution3.2 Å
Binding residue
(original residue number in PDB)		F163 F164 S263 A264
Binding residue
(residue number reindexed from 1)		F154 F155 S254 A255
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:5xe1, PDBe:5xe1, PDBj:5xe1
PDBsum5xe1
PubMed28412361
UniProtP14902|I23O1_HUMAN Indoleamine 2,3-dioxygenase 1 (Gene Name=IDO1)

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