Structure of PDB 3l9w Chain B Binding Site BS02

Receptor Information
>3l9w Chain B (length=357) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GMRVIIAGFGRFGQITGRLLLSSGVKMVVLDHDPDHIETLRKFGMKVFYG
DATRMDLLESAGAAKAEVLINAIDDPQTNLQLTEMVKEHFPHLQIIARAR
DVDHYIRLRQAGVEKPERETFEGALKTGRLALESLGLGPYEARERADVFR
RFNIQMVEEMAMVENDTKARAAVYKRTSAMLSGMILIIYAHPYPHHSHAN
KRMLEQARTLEGVEIRSLYQLYPDFNIDIAAEQEALSRADLIVWQHPMQW
YSIPPLLKLWIDKVFSHGWAYGHGGTALHGKHLLWAVTTGGGESHFEIGA
HPGFDVLSQPLQATAIYCGLNWLPPFAMHCTFICDDETLEGQARHYKQRL
LEWQEAH
Ligand information
Ligand IDAMP
InChIInChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyUDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
ACDLabs 12.01O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
FormulaC10 H14 N5 O7 P
NameADENOSINE MONOPHOSPHATE
ChEMBLCHEMBL752
DrugBankDB00131
ZINCZINC000003860156
PDB chain3l9w Chain B Residue 2401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3l9w Mechanism of ligand-gated potassium efflux in bacterial pathogens.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		G408 R409 F410 D429 H434 A450 I471 D472 R496
Binding residue
(residue number reindexed from 1)		G10 R11 F12 D31 H36 A52 I73 D74 R98
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) G1107 F1113 H1118
Catalytic site (residue number reindexed from 1) G290 F296 H301
Enzyme Commision number ?
1.6.5.2: NAD(P)H dehydrogenase (quinone).
Gene Ontology
Molecular Function
GO:0003955 NAD(P)H dehydrogenase (quinone) activity
GO:0005515 protein binding
GO:0008753 NADPH dehydrogenase (quinone) activity
GO:0009055 electron transfer activity
GO:0010181 FMN binding
GO:0015079 potassium ion transmembrane transporter activity
GO:0016491 oxidoreductase activity
GO:0042803 protein homodimerization activity
GO:0050136 NADH:ubiquinone reductase (non-electrogenic) activity
Biological Process
GO:0006813 potassium ion transport
GO:0032414 positive regulation of ion transmembrane transporter activity
GO:0051453 regulation of intracellular pH
GO:0051454 intracellular pH elevation
GO:1901381 positive regulation of potassium ion transmembrane transport
Cellular Component
GO:0005886 plasma membrane
GO:1903103 potassium:proton antiporter complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3l9w, PDBe:3l9w, PDBj:3l9w
PDBsum3l9w
PubMed21041667
UniProtP03819|KEFC_ECOLI Glutathione-regulated potassium-efflux system protein KefC (Gene Name=kefC);
P0A754

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