Structure of PDB 6pz1 Chain B Binding Site BS02

Receptor Information
>6pz1 Chain B (length=377) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EYHIDEEVGFALPNPQENLPDFYNDWMFIAKHLPDLIESGQLRERVEKLN
MLSIDHLTDHKSQRLARLVLGCITMAYVWGKGHGDVRKVLPRNIAVPYCQ
LSKKLELPPILVYADCVLANWKKKDPNKPLTYENMDVLFSFRDGDCSKGF
FLVSLLVEIAAASAIKVIPTVFKAMQMQERDTLLKALLEIASCLEKALQV
FHQIHDHVNPKAFFSVLRIYLSGWKGNPQLSDGLVYEGFWEDPKEFAGGS
AGQSSVFQCFDVLLGIQQTAGGGHAAQFLQDMRRYMPPAHRNFLCSLESN
PSVREFVLSKGDAGLREAYDACVKALVSLRSYHLQIVTKYILIPASQQPL
EAKGTGGTDLMNFLKTVRSTTEKSLLK
Ligand information
Ligand IDAOJ
InChIInChI=1S/C12H9FN2O2/c13-6-1-2-10-7(3-6)9(5-14-10)8-4-11(16)15-12(8)17/h1-3,5,8,14H,4H2,(H,15,16,17)/t8-/m1/s1
InChIKeyMXKLDYKORJEOPR-MRVPVSSYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc2c(cc1F)c(c[nH]2)C3CC(=O)NC3=O
ACDLabs 12.01N1C(=O)CC(C1=O)c3cnc2c3cc(cc2)F
CACTVS 3.385Fc1ccc2[nH]cc([C@H]3CC(=O)NC3=O)c2c1
OpenEye OEToolkits 2.0.6c1cc2c(cc1F)c(c[nH]2)[C@H]3CC(=O)NC3=O
CACTVS 3.385Fc1ccc2[nH]cc([CH]3CC(=O)NC3=O)c2c1
FormulaC12 H9 F N2 O2
Name(3R)-3-(5-fluoro-1H-indol-3-yl)pyrrolidine-2,5-dione
ChEMBLCHEMBL4061767
DrugBank
ZINCZINC000090557920
PDB chain6pz1 Chain B Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6pz1 Structural Basis of Inhibitor Selectivity in Human Indoleamine 2,3-Dioxygenase 1 and Tryptophan Dioxygenase.
Resolution2.65 Å
Binding residue
(original residue number in PDB)		F163 F226 L234 G262 S263 A264 T379
Binding residue
(residue number reindexed from 1)		F150 F213 L221 G249 S250 A251 T355
Annotation score1
Binding affinityBindingDB: IC50=410nM,Kd=14000nM
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6pz1, PDBe:6pz1, PDBj:6pz1
PDBsum6pz1
PubMed31682426
UniProtP14902|I23O1_HUMAN Indoleamine 2,3-dioxygenase 1 (Gene Name=IDO1)

[Back to BioLiP]