Structure of PDB 8fur Chain C Binding Site BS01

Receptor Information
>8fur Chain C (length=353) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EYHIDEEVGFALPNPQENLPDFYNDWMFIAKHLPDLIESGQLRERVEKLN
MLSIDHLTDHKSQRLARLVLGCITMAYVWGKGHGDVRKVLPRNIAVPYCQ
LSKKLELPPILVYADCVLANWKKKDPNKPLTYENMDVLFSFRDGDCSKGF
FLVSLLVEIAAASAIKVIPTVFKAMQMQKALLEIASCLEKALQVFHQIHD
HVNPKAFFSVLRIYLSGWKGNPQLSDGLVYEGFWEDPKEFAGGSAGQSSV
FQCFDVLLGIQHAAQFLQDMRRYMPPAHRNFLCSLESNPSVREFVLSKDA
GLREAYDACVKALVSLRSYHLQIVTKYILIPASQDLMNFLKTVRSTTEKS
LLK
Ligand information
Ligand IDY9X
InChIInChI=1S/C27H30N6O2/c1-4-8-19-16-20(22-9-6-7-10-23(22)26-30-32-33-31-26)17-24(25(19)35-15-5-2)29-27(34)28-21-13-11-18(3)12-14-21/h6-7,9-14,16-17H,4-5,8,15H2,1-3H3,(H2,28,29,34)(H,30,31,32,33)
InChIKeyUCPMUXOPKQHTIZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCOc1c(CCC)cc(cc1NC(=O)Nc2ccc(C)cc2)c3ccccc3c4[nH]nnn4
OpenEye OEToolkits 2.0.7CCCc1cc(cc(c1OCCC)NC(=O)Nc2ccc(cc2)C)c3ccccc3c4[nH]nnn4
ACDLabs 12.01Cc1ccc(cc1)NC(=O)Nc1cc(cc(CCC)c1OCCC)c1ccccc1c1nnn[NH]1
FormulaC27 H30 N6 O2
NameN-(4-methylphenyl)-N'-[(1P,2'P)-4-propoxy-5-propyl-2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-3-yl]urea
ChEMBLCHEMBL5270232
DrugBank
ZINC
PDB chain8fur Chain C Residue 501 [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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PDB8fur Synthesis and biological evaluation of biaryl alkyl ethers as inhibitors of IDO1.
Resolution2.285 Å
Binding residue
(original residue number in PDB)		L124 Y126 C129 F163 V170 F214 F226 L234 G262 S263 A264 Q266 F270 H346 I349
Binding residue
(residue number reindexed from 1)		L111 Y113 C116 F150 V157 F195 F207 L215 G243 S244 A245 Q247 F251 H320 I323
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
View graph for
Cellular Component
External links
PDB RCSB:8fur, PDBe:8fur, PDBj:8fur
PDBsum8fur
PubMed37054759
UniProtP14902|I23O1_HUMAN Indoleamine 2,3-dioxygenase 1 (Gene Name=IDO1)

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