Structure of PDB 6pu7 Chain A Binding Site BS02

Receptor Information
>6pu7 Chain A (length=375) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MISKEYHIDEEVGFALPNPQENLPDFYNDWMFIAKHLPDLIESGQLRERV
EKLNMLSIDHLTDHKSQRLARLVLGCITMAYVWGKGHGDVRKVLPRNIAV
PYCQLSKKLELPPILVYADCVLANWKKKDPNKPLTYENMDVLFSFRDGDC
SKGFFLVSLLVEIAAASAIKVIPTVFKAMQMQERDTLLKALLEIASCLEK
ALQVFHQIHDHVNPKAFFSVLRIYLSGWKGNPQLSDGLVYEGFWEDPKEF
AGGSAGQSSVFQCFDVLLGIQQTAGGGHAAQFLQDMRRYMPPAHRNFLCS
LESNPSVREFVLSKGDAGLREAYDACVKALVSLRSYHLQIVTKYILIPAS
QQTGGTDLMNFLKTVRSTTEKSLLK
Ligand information
Ligand IDOY4
InChIInChI=1S/C15H16FN5O3S/c1-8(22)17-4-5-25-15-13(20-24-21-15)14(19-23)18-12-6-9-2-3-10(16)7-11(9)12/h2-3,7,12,23H,4-6H2,1H3,(H,17,22)(H,18,19)/t12-/m0/s1
InChIKeyIWTLWDCOKRYTFP-LBPRGKRZSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(=O)NCCSc1nonc1C(N[CH]2Cc3ccc(F)cc23)=NO
OpenEye OEToolkits 2.0.7CC(=O)NCCSc1c(non1)/C(=N/O)/N[C@H]2Cc3c2cc(cc3)F
OpenEye OEToolkits 2.0.7CC(=O)NCCSc1c(non1)C(=NO)NC2Cc3c2cc(cc3)F
CACTVS 3.385CC(=O)NCCSc1nonc1/C(N[C@H]2Cc3ccc(F)cc23)=N/O
ACDLabs 12.01c2(ccc1CC(c1c2)NC(=N/O)\c3nonc3SCCNC(C)=O)F
FormulaC15 H16 F N5 O3 S
NameN-{2-[(4-{N-[(7S)-4-fluorobicyclo[4.2.0]octa-1,3,5-trien-7-yl]-N'-hydroxycarbamimidoyl}-1,2,5-oxadiazol-3-yl)sulfanyl]ethyl}acetamide
ChEMBLCHEMBL4584522
DrugBank
ZINC
PDB chain6pu7 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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PDB6pu7 Discovery of Amino-cyclobutarene-derived Indoleamine-2,3-dioxygenase 1 (IDO1) Inhibitors for Cancer Immunotherapy.
Resolution2.43 Å
Binding residue
(original residue number in PDB)		Y126 C129 V130 F163 S167 F226 L234 G262 S263 A264
Binding residue
(residue number reindexed from 1)		Y117 C120 V121 F154 S158 F217 L225 G253 S254 A255
Annotation score1
Binding affinityMOAD: ic50=35nM
BindingDB: IC50=409nM
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:6pu7, PDBe:6pu7, PDBj:6pu7
PDBsum6pu7
PubMed31749906
UniProtP14902|I23O1_HUMAN Indoleamine 2,3-dioxygenase 1 (Gene Name=IDO1)

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