Structure of PDB 7qu3 Chain A Binding Site BS01

Receptor Information
>7qu3 Chain A (length=279) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPVKKWECTVESNPNVATFIKELTLRLPDGESVDFRAGGYVQLECPPHVV
EYKDFDIQPEYRGDWDKFNMWRYVSKVDETVIRAYSMANYPEEQGVVKFN
IRIASPPPGSDLPPGQMSSWVFNLKPGDKVTVYGPFGEFFAKDTEAEMVF
IGGGAGMAPMRSHIFDQLRRLKSNRKISFWYGARSLREAFYTEEYDQLQA
ENPNFQWHLALSDPQPEDNWTGLTGFIHNVLFENYLKDHPAPEDCEFYMC
GPPMMNAAVIKMLTDLGVERENILLDDFG
Ligand information
Ligand IDFAD
InChIInChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKeyVWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C
ACDLabs 10.04O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
FormulaC27 H33 N9 O15 P2
NameFLAVIN-ADENINE DINUCLEOTIDE
ChEMBLCHEMBL1232653
DrugBankDB03147
ZINCZINC000008215434
PDB chain7qu3 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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PDB7qu3 Fast fragment- and compound-screening pipeline at the Swiss Light Source.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		Y167 R210 A211 Y212 S213 N227 A231 S232 L239 P240 G242 Q243 M244 S245 A282 F405
Binding residue
(residue number reindexed from 1)		Y40 R83 A84 Y85 S86 N100 A104 S105 L112 P113 G115 Q116 M117 S118 A155 F278
Annotation score2
Enzymatic activity
Enzyme Commision number 7.2.1.1: NADH:ubiquinone reductase (Na(+)-transporting).
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0016655 oxidoreductase activity, acting on NAD(P)H, quinone or similar compound as acceptor
GO:0051537 2 iron, 2 sulfur cluster binding
Biological Process
GO:0006814 sodium ion 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:7qu3, PDBe:7qu3, PDBj:7qu3
PDBsum7qu3
PubMed35234147
UniProtQ02PF8|NQRF_PSEAB Na(+)-translocating NADH-quinone reductase subunit F (Gene Name=nqrF)

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