Structure of PDB 8e9h Chain G Binding Site BS02

Receptor Information
>8e9h Chain G (length=782) Species: 246196 (Mycolicibacterium smegmatis MC2 155) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PVEMVSLTIDDHEISVPKGTLLIRAAELMGIQIPRFCDHPLLDPVGACRQ
CLVEVEGQRKPMASCTTTVMPDMVVRTQFTSEAADKAQRGVMELLLINHP
LDCPICDKGGECPLQNQAMSNGRPETRFEDVKRTFPKPISISSQVLLDRE
RCVLCARCTRFSSQIAGDPFIDLMERGALQQVGIGQDKPFQSYFSGNTVQ
ICPVGALTGTAYRFRARPFDLVSSPSVCEHCASGCAQRTDHRRGKVLRRL
AGDEPEVNEEWNCDKGRWAFTYATVGDRITTPMLRDGGVLRPASWSEALT
VAAAGLLTAAGSTGVLVGGRCTVEDAYAYAKFARMVLNTNDVDFRARPHS
AEEAEFLAAHVAGQTMGLRYAELENAPTVLLAGFEPEEESPIVFLRLRKG
VRKNGVQVVAVAPWASRGLTKLAGTVVPTVPGDEPAALDGMHDDDRLRRP
GAVILVGERLATSPGALSAAVRLAAATGARLAWIPRRAGERGAIEAGALP
NLLPGGRPVDDADARAEVARAWYISALPEAPGRDTAAILSTAASGHLAAL
LVGGVELGDLPDPELAVAAVRTTPFVVSLELRESAVTELADVVFPVAPVV
EKAGSFLNWEGRPRPFAPSLKTNAIPDLRVLHYLADEIGVDLALPTAEAA
DAELAQLGTWGGARPPAPTAPPTARPEAGSGQAVLASWRMLLDAGRLQDG
EPHLAGTAVRPVARMSAATAAGIGASDGAPVTVSTERGAVTLPLAVTDMP
DGVVWLPMNSPGSAVHQRLGVTAGAVVSIGAG
Ligand information
Ligand IDGTP
InChIInChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
InChIKeyXKMLYUALXHKNFT-UUOKFMHZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
CACTVS 3.370NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
CACTVS 3.370NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.6c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
ACDLabs 12.01O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O
FormulaC10 H16 N5 O14 P3
NameGUANOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL1233147
DrugBankDB04137
ZINCZINC000060094177
PDB chain8e9h Chain G Residue 802 [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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PDB8e9h Structure of mycobacterial respiratory complex I.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		R331 R497 R498 G565 E567 D570 L590 E591 R593 D638 R700 G706 R707 L708
Binding residue
(residue number reindexed from 1)		R320 R486 R487 G554 E556 D559 L579 E580 R582 D627 R689 G695 R696 L697
Annotation score2
Enzymatic activity
Enzyme Commision number 7.1.1.-
Gene Ontology
Molecular Function
GO:0008137 NADH dehydrogenase (ubiquinone) activity
GO:0016491 oxidoreductase activity
GO:0016651 oxidoreductase activity, acting on NAD(P)H
GO:0043546 molybdopterin cofactor binding
GO:0046872 metal ion binding
GO:0048038 quinone binding
GO:0051536 iron-sulfur cluster binding
GO:0051537 2 iron, 2 sulfur cluster binding
GO:0051539 4 iron, 4 sulfur cluster binding
Biological Process
GO:0042773 ATP synthesis coupled electron transport
GO:1902600 proton transmembrane transport
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8e9h, PDBe:8e9h, PDBj:8e9h
PDBsum8e9h
PubMed36952383
UniProtA0QU30

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