Structure of PDB 6mq6 Chain B Binding Site BS01

Receptor Information
>6mq6 Chain B (length=366) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KEYHIDEEVGFALPNPQENLPDFYNDWMFIAKHLPDLIESGQLRERVEKL
NMLSIDHLTDHKSQRLARLVLGCITMAYVWGKGHGDVRKVLPRNIAVPYC
QLSKKLELPPILVYADCVLANWKKKDPNKPLTYENMDVLFSFRDGDCSKG
FFLVSLLVEIAAASAIKVIPTVFKAMQMQERDTLLKALLEIASCLEKALQ
VFHQIHDHVNPKAFFSVLRIYLSGWKGNPQLSDGLVYEGFWEDPKEFAGG
SAGQSSVFQCFDVLLGIQQTAGGGHAAQFLQDMRRYMPPAHRNFLCSLES
NPSVREFVLSKGDAGLREAYDACVKALVSLRSYHLQIVTKYILIPADLMN
FLKTVRSTTEKSLLKE
Ligand information
Ligand IDH7P
InChIInChI=1S/C24H24ClFN2O/c1-15(24(29)28-20-9-6-18(25)7-10-20)16-2-4-17(5-3-16)21-12-13-27-23-11-8-19(26)14-22(21)23/h6-17H,2-5H2,1H3,(H,28,29)/t15-,16-,17+/m1/s1
InChIKeyKRTIYQIPSAGSBP-ZACQAIPSSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[C@H]([C@H]1CC[C@H](CC1)c2ccnc3ccc(F)cc23)C(=O)Nc4ccc(Cl)cc4
ACDLabs 12.01C3(c2c1c(ccc(c1)F)ncc2)CCC(CC3)C(C(Nc4ccc(cc4)Cl)=O)C
CACTVS 3.385C[CH]([CH]1CC[CH](CC1)c2ccnc3ccc(F)cc23)C(=O)Nc4ccc(Cl)cc4
OpenEye OEToolkits 2.0.6CC(C1CCC(CC1)c2ccnc3c2cc(cc3)F)C(=O)Nc4ccc(cc4)Cl
OpenEye OEToolkits 2.0.6C[C@H](C1CCC(CC1)c2ccnc3c2cc(cc3)F)C(=O)Nc4ccc(cc4)Cl
FormulaC24 H24 Cl F N2 O
Name(2R)-N-(4-chlorophenyl)-2-[cis-4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
ChEMBLCHEMBL4161733
DrugBankDB14986
ZINC
PDB chain6mq6 Chain B 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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PDB6mq6 Mapping the Binding Trajectory of a Suicide Inhibitor in Human Indoleamine 2,3-Dioxygenase 1.
Resolution3.05 Å
Binding residue
(original residue number in PDB)		Y126 V130 F163 S167 V170 G262 S263 A264 V269 F270
Binding residue
(residue number reindexed from 1)		Y114 V118 F151 S155 V158 G250 S251 A252 V257 F258
Annotation score1
Binding affinityBindingDB: IC50=1.1nM
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:6mq6, PDBe:6mq6, PDBj:6mq6
PDBsum6mq6
PubMed30347977
UniProtP14902|I23O1_HUMAN Indoleamine 2,3-dioxygenase 1 (Gene Name=IDO1)

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