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Structure of PDB 5ek2 Chain A Binding Site BS02

Receptor Information
>5ek2 Chain A (length=374) 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
SNPSVREFVLSKGDAGLREAYDACVKALVSLRSYHLQIVTKYILIPASQQ
GGTDLMNFLKTVRSTTEKSLLKEG
Ligand information
Ligand ID5PJ
InChIInChI=1S/C18H19FN2O/c19-14-8-4-7-13-16-10-20-11-21(16)15(18(13)14)9-17(22)12-5-2-1-3-6-12/h4,7-8,10-12,15H,1-3,5-6,9H2/t15-/m0/s1
InChIKeyIDAMUBBXWPKKDM-HNNXBMFYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1cc-2c(c(c1)F)[C@@H](n3c2cnc3)CC(=O)C4CCCCC4
OpenEye OEToolkits 2.0.4c1cc-2c(c(c1)F)C(n3c2cnc3)CC(=O)C4CCCCC4
CACTVS 3.385Fc1cccc2c3cncn3[CH](CC(=O)C4CCCCC4)c12
CACTVS 3.385Fc1cccc2c3cncn3[C@@H](CC(=O)C4CCCCC4)c12
FormulaC18 H19 F N2 O
Name1-cyclohexyl-2-[(5~{S})-6-fluoranyl-5~{H}-imidazo[1,5-b]isoindol-5-yl]ethanone
ChEMBL
DrugBank
ZINCZINC000205789881
PDB chain5ek2 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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PDB5ek2 Important Hydrogen Bond Networks in Indoleamine 2,3-Dioxygenase 1 (IDO1) Inhibitor Design Revealed by Crystal Structures of Imidazoleisoindole Derivatives with IDO1
Resolution2.68 Å
Binding residue
(original residue number in PDB)		F163 F164 G262 S263 A264 I354
Binding residue
(residue number reindexed from 1)		F152 F153 G251 S252 A253 I343
Annotation score1
Binding affinityBindingDB: IC50=279nM,EC50=725nM
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:5ek2, PDBe:5ek2, PDBj:5ek2
PDBsum5ek2
PubMed26642377
UniProtP14902|I23O1_HUMAN Indoleamine 2,3-dioxygenase 1 (Gene Name=IDO1)

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