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Receptor Information

>8hb9 Chain CCC (length=400) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

KKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDAT
NDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNI
LGGTVFREAIICKNIPRLVSGWVKPIIIGHHAATDFVVPGPGKVEITYTP
SDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLY
LSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQA
MKSEGGFIWACKNVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTV
TRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEV
SIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQA

Ligand ID

R1R

InChI

InChI=1S/C32H49FN7O5S2/c1-22(2)29-20-45-32(42)39(29)30-28(33)17-34-31(36-30)35-23(3)25-7-9-27(10-8-25)38-13-11-26(12-14-38)37-47(43,44)16-15-46-21-24(19-41)18-40(4,5)6/h7-10,17,19,22-24,26,29,37H,11-16,18,20-21H2,1-6H3,(H,34,35,36)/q+1/t23-,24?,29+/m0/s1

InChIKey

LCIIBZXZTLMNNC-QFTSJRPJSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)C1COC(=O)N1c2c(cnc(n2)NC(C)c3ccc(cc3)N4CCC(CC4)NS(=O)(=O)CCSCC(C[N+](C)(C)C)C=O)F
CACTVS 3.385	CC(C)[C@H]1COC(=O)N1c2nc(N[C@@H](C)c3ccc(cc3)N4CCC(CC4)N[S](=O)(=O)CCSCC(C[N+](C)(C)C)C=O)ncc2F
CACTVS 3.385	CC(C)[CH]1COC(=O)N1c2nc(N[CH](C)c3ccc(cc3)N4CCC(CC4)N[S](=O)(=O)CCSCC(C[N+](C)(C)C)C=O)ncc2F
OpenEye OEToolkits 2.0.7	C[C@@H](c1ccc(cc1)N2CCC(CC2)NS(=O)(=O)CCSCC(C[N+](C)(C)C)C=O)Nc3ncc(c(n3)N4[C@H](COC4=O)C(C)C)F

Formula

C32 H49 F N7 O5 S2

Name

[2-[2-[[1-[4-[(1S)-1-[[5-fluoranyl-4-[(4S)-2-oxidanylidene-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]piperidin-4-yl]sulfamoyl]ethylsulfanylmethyl]-3-oxidanylidene-propyl]-trimethyl-azanium

ChEMBL

DrugBank

ZINC

PDB chain

8hb9 Chain CCC 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	8hb9 Structure-based discovery of IHMT-IDH1-053 as a potent irreversible IDH1 mutant selective inhibitor.
Resolution	2.8 Å
Binding residue (original residue number in PDB)	R109 A111 I113 R119 L120 W124 I128 I130 C269A A282 Y285 S287 M291
Binding residue (residue number reindexed from 1)	R107 A109 I111 R117 L118 W122 I126 I128 C261 A270 Y273 S275 M279
Annotation score	1

Enzyme Commision number

1.1.1.42: isocitrate dehydrogenase (NADP(+)).

	Molecular Function
GO:0000287	magnesium ion binding
GO:0004450	isocitrate dehydrogenase (NADP+) activity
GO:0005515	protein binding
GO:0016491	oxidoreductase activity
GO:0016616	oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0042802	identical protein binding
GO:0042803	protein homodimerization activity
GO:0045296	cadherin binding
GO:0046872	metal ion binding
GO:0050661	NADP binding
GO:0051287	NAD binding

	Biological Process
GO:0006097	glyoxylate cycle
GO:0006099	tricarboxylic acid cycle
GO:0006102	isocitrate metabolic process
GO:0006103	2-oxoglutarate metabolic process
GO:0006739	NADP metabolic process
GO:0006749	glutathione metabolic process
GO:0006979	response to oxidative stress
GO:0008585	female gonad development
GO:0014070	response to organic cyclic compound
GO:0048545	response to steroid hormone
GO:0060696	regulation of phospholipid catabolic process
GO:0071071	regulation of phospholipid biosynthetic process

	Cellular Component
GO:0005576	extracellular region
GO:0005737	cytoplasm
GO:0005739	mitochondrion
GO:0005777	peroxisome
GO:0005782	peroxisomal matrix
GO:0005829	cytosol
GO:0034774	secretory granule lumen
GO:0070062	extracellular exosome
GO:1904724	tertiary granule lumen
GO:1904813	ficolin-1-rich granule lumen

PDB	RCSB:8hb9, PDBe:8hb9, PDBj:8hb9
PDBsum	8hb9
PubMed	37209613
UniProt	O75874\|IDHC_HUMAN Isocitrate dehydrogenase [NADP] cytoplasmic (Gene Name=IDH1)

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Structure of PDB 8hb9 Chain CCC Binding Site BS01