Structure of PDB 7z2l Chain D Binding Site BS01

Receptor Information
>7z2l Chain D (length=373) 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
NPSVREFVLSKGDAGLREAYDACVKALVSLRSYHLQIVTKYILIPASQQP
GTDLMNFLKTVRSTTEKSLLKEG
Ligand information
Ligand IDKYN
InChIInChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1
InChIKeyYGPSJZOEDVAXAB-QMMMGPOBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(c(c1)C(=O)CC(C(=O)O)N)N
CACTVS 3.370N[C@@H](CC(=O)c1ccccc1N)C(O)=O
ACDLabs 12.01O=C(c1ccccc1N)CC(C(=O)O)N
CACTVS 3.370N[CH](CC(=O)c1ccccc1N)C(O)=O
OpenEye OEToolkits 1.7.6c1ccc(c(c1)C(=O)C[C@@H](C(=O)O)N)N
FormulaC10 H12 N2 O3
Name(2S)-2-amino-4-(2-aminophenyl)-4-oxobutanoic acid;
L-KYNURENINE
ChEMBLCHEMBL498416
DrugBankDB02070
ZINCZINC000000895186
PDB chain7z2l Chain B Residue 505 [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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PDB7z2l Crystal structure of L-Kynurenine in the active site of human Indoleamine-2,3-dioxygenase 1 (hIDO1)
Resolution2.56 Å
Binding residue
(original residue number in PDB)		Q76 A117
Binding residue
(residue number reindexed from 1)		Q64 A105
Annotation score2
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:7z2l, PDBe:7z2l, PDBj:7z2l
PDBsum7z2l
PubMed
UniProtP14902|I23O1_HUMAN Indoleamine 2,3-dioxygenase 1 (Gene Name=IDO1)

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