Structure of PDB 7p0n Chain D Binding Site BS02

Receptor Information
>7p0n Chain D (length=375) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AAYHIDEEVGFALPNPQENLPDFYNDWMFIAKHLPDLIESGQLRERVEKL
NMLSIDHLTDHKSQRLARLVLGCITMAYVWGKGHGDVRKVLPRNIAVPYC
QLSAALELPPILVYADCVLANWKKKDPNKPLTYENMDVLFSFRDGDCSKG
FFLVSLLVEIAAASAIKVIPTVFKAMQMQERDTLLKALLEIASCLEKALQ
VFHQIHDHVNPKAFFSVLRIYLSGWKGNPQLSDGLVYEGFWEDPKEFAGG
SAGQSSVFQCFDVLLGIQQTAGGGHAAQFLQDMRRYMPPAHRNFLCSLES
NPSVREFVLSKGDAGLREAYDACVKALVSLRSYHLQIVTKYILIPASQQG
TGGTDLMNFLKTVRSTTEKSLLKEG
Ligand information
Ligand IDNFK
InChIInChI=1S/C11H12N2O4/c12-8(11(16)17)5-10(15)7-3-1-2-4-9(7)13-6-14/h1-4,6,8H,5,12H2,(H,13,14)(H,16,17)/t8-/m0/s1
InChIKeyBYHJHXPTQMMKCA-QMMMGPOBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(c(c1)C(=O)CC(C(=O)O)N)NC=O
OpenEye OEToolkits 2.0.6c1ccc(c(c1)C(=O)C[C@@H](C(=O)O)N)NC=O
ACDLabs 12.01O=C(O)C(CC(c1ccccc1NC=O)=O)N
CACTVS 3.385N[CH](CC(=O)c1ccccc1NC=O)C(O)=O
CACTVS 3.385N[C@@H](CC(=O)c1ccccc1NC=O)C(O)=O
FormulaC11 H12 N2 O4
NameN'-Formylkynurenine;
(2S)-2-amino-4-[2-(formylamino)phenyl]-4-oxobutanoic acid
ChEMBLCHEMBL3577708
DrugBank
ZINCZINC000000901361
PDB chain7p0n Chain D 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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PDB7p0n Temporary Intermediates of L-Trp Along the Reaction Pathway of Human Indoleamine 2,3-Dioxygenase 1 and Identification of an Exo Site.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		D38 R58 K61
Binding residue
(residue number reindexed from 1)		D26 R46 K49
Annotation score5
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:7p0n, PDBe:7p0n, PDBj:7p0n
PDBsum7p0n
PubMed34949925
UniProtP14902|I23O1_HUMAN Indoleamine 2,3-dioxygenase 1 (Gene Name=IDO1)

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