Structure of PDB 7m7d Chain A Binding Site BS01

Receptor Information

>7m7d Chain A (length=371) 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
QDLMNFLKTVRSTTEKSLLKE

Ligand information

Ligand ID

YRM

InChI

InChI=1S/C17H18F3N5O2/c1-15(2)8-24(4-3-16(15)13(26)22-14(27)23-16)12-6-10(17(18,19)20)5-11-7-21-9-25(11)12/h5-7,9H,3-4,8H2,1-2H3,(H2,22,23,26,27)/t16-/m1/s1

InChIKey

UBMTZODMRPHSBC-MRXNPFEDSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1(CN(CCC12C(=O)NC(=O)N2)c3cc(cc4n3cnc4)C(F)(F)F)C
CACTVS 3.385	CC1(C)CN(CC[C@]12NC(=O)NC2=O)c3cc(cc4cncn34)C(F)(F)F
ACDLabs 12.01	FC(F)(F)c1cc(n2cncc2c1)N1CCC2(NC(=O)NC2=O)C(C)(C)C1
OpenEye OEToolkits 2.0.7	CC1(CN(CC[C@@]12C(=O)NC(=O)N2)c3cc(cc4n3cnc4)C(F)(F)F)C
CACTVS 3.385	CC1(C)CN(CC[C]12NC(=O)NC2=O)c3cc(cc4cncn34)C(F)(F)F

Formula

C17 H18 F3 N5 O2

Name

(5S)-6,6-dimethyl-8-[(4S)-7-(trifluoromethyl)imidazo[1,5-a]pyridin-5-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

PDB chain

7m7d Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	7m7d Discovery of IACS-9779 and IACS-70465 as Potent Inhibitors Targeting Indoleamine 2,3-Dioxygenase 1 (IDO1) Apoenzyme.
Resolution	2.6 Å
Binding residue (original residue number in PDB)	C129 F163 F226 R231 G262 S263 A264
Binding residue (residue number reindexed from 1)	C119 F153 F216 R221 G252 S253 A254
Annotation score	1

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:7m7d, PDBe:7m7d, PDBj:7m7d
PDBsum	7m7d
PubMed	34292726
UniProt	P14902\|I23O1_HUMAN Indoleamine 2,3-dioxygenase 1 (Gene Name=IDO1)

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