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Structure of PDB 6f0a Chain C Binding Site BS01

Receptor Information >6f0a Chain C (length=381) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] ISKEYHIDEEVGFALPNPQENLPDFYNDWMFIAKHLPDLIESGQLRERVE KLNMLSIDHLTDHKSQRLARLVLGCITMAYVWGKGHGDVRKVLPRNIAVP YCQLSKKLELPPILVYADCVLANWKKKDPNKPLTYENMDVLFSFRDGDCS KGFFLVSLLVEIAAASAIKVIPTVFKAMQMQERDTLLKALLEIASCLEKA LQVFHQIHDHVNPKAFFSVLRIYLSGWKGNPQLSDGLVYEGFWEDPKEFA GGSAGQSSVFQCFDVLLGIQQTAGGGHAAQFLQDMRRYMPPAHRNFLCSL ESNPSVREFVLSKGDAGLREAYDACVKALVSLRSYHLQIVTKYILIPASQ QPLEAKGTGGTDLMNFLKTVRSTTEKSLLKE

Ligand information Ligand ID C82 InChI InChI=1S/C8H7ClN4/c9-6-1-3-7(4-2-6)11-8-5-10-13-12-8/h1-5H,(H2,10,11,12,13) InChIKey IUTZKZLVPUPHDA-UHFFFAOYSA-N SMILES Software SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1Nc2cnn[nH]2)Cl CACTVS 3.385 Clc1ccc(Nc2[nH]nnc2)cc1 Formula C8 H7 Cl N4 Name ~{N}-(4-chlorophenyl)-1~{H}-1,2,3-triazol-5-amine ChEMBL CHEMBL4443463 DrugBank ZINC PDB chain 6f0a Chain C Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure 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] PDB 6f0a New 4-Amino-1,2,3-Triazole Inhibitors of Indoleamine 2,3-Dioxygenase Form a Long-Lived Complex with the Enzyme and Display Exquisite Cellular Potency. Resolution 2.26 Å Binding residue (original residue number in PDB) V125 Y126 C129 V130 F163 F164 L234 G262 S263 A264 Binding residue (residue number reindexed from 1) V115 Y116 C119 V120 F153 F154 L224 G252 S253 A254 Annotation score 1 Binding affinity MOAD: ic50=11.3mM

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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