Structure of PDB 9emb Chain A Binding Site BS01

Receptor Information
>9emb Chain A (length=547) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDSHTLIQALIYLGSAALIVPIAVRLGLGSVLGYLIAGCIIGPWGLRLVT
DAESILHFAEIGVVLMLFIIGLELDPQRLWKLRAAVFGGGALQMVICGGL
LGLFCMLLGLRWQVAELIGMTLALSSTAIAMQAMNERNLMVTQMGRSAFA
VLLFQNIAAIPLVAMIPLLATSSASTTMGAFALSALKVAGALVLVVLLGR
YVTRPALRFVARSGLREVFSAVALFLVFGFGLLLEEVGLSMAMGAFLAGV
LLASSEYRHALESDIEPFKGLLLGLFFIGVGMSIDFGTLLENPLRIVILL
LGFLIIKIAMLWLIARPLQVPNKQRRWFAVLLGQGSEFAFVVFGAAQMAN
VLEPEWAKSLTLAVALSMAATPILLVILNRLEQSSQPRVIIAGFGRFGQI
TGRLLLSSGVKMVVLDHDPDHIETLRKFGMKVFYGDATRMDLLESAGAAK
AEVLINAIDDPQTNLQLTEMVKEHFPHLQIIARARDVDHYIRLRQAGVEK
PERETFEGALKTGRLALESLGLGPYEARERADVFRRFNIQMVEEMAM
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 chain9emb Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB9emb Structure of KefC Asp156Asn variant
Resolution2.98 Å
Binding residue
(original residue number in PDB)		F407 R409 H430 D431 D449 A450 I471 R496
Binding residue
(residue number reindexed from 1)		F394 R396 H417 D418 D436 A437 I458 R483
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0005515 protein binding
GO:0015297 antiporter activity
GO:0015503 glutathione-regulated potassium exporter activity
GO:0015643 toxic substance binding
GO:0019899 enzyme binding
GO:0042803 protein homodimerization activity
Biological Process
GO:0006813 potassium ion transport
GO:0006885 regulation of pH
GO:0009636 response to toxic substance
GO:0042542 response to hydrogen peroxide
GO:0051453 regulation of intracellular pH
GO:0051454 intracellular pH elevation
GO:0051595 response to methylglyoxal
GO:0071805 potassium ion transmembrane transport
Cellular Component
GO:0005886 plasma membrane
GO:0016020 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:9emb, PDBe:9emb, PDBj:9emb
PDBsum9emb
PubMed
UniProtP03819|KEFC_ECOLI Glutathione-regulated potassium-efflux system protein KefC (Gene Name=kefC)

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