Structure of PDB 4gx2 Chain C Binding Site BS04

Receptor Information
>4gx2 Chain C (length=547) Species: 243231 (Geobacter sulfurreducens PCA) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QNLKVLLLYCAFLLVMLLAYASIFRYLMWHLEGRAYSFMAGIYWTITVMT
TLGFGDITFESDAGYLFASIVTVSGVIFLDIILPFGFVSMFLAPWIERRL
RYHPTIELPDDTRGHILIFGIDPITRTLIRKLESRNHLFVVVTDNYDQAL
HLEEQEGFKVVYGSPTDAHVLAGLRVAAARSIIANLSDPDNANLCLTVRS
LCQTPIIAVVKEPVHGELLRLAGANQVVPLTRILGRYLGIRATTCGALAH
ILDSFGNLQIAELPVHGTPFAGKTIGESGIRQRTGLSIIGVWERGSLTTP
QRETVLTEQSLLVLAGTKSQLAALEYLIGEAPEDELIFIIGHGRIGCAAA
AFLDRKPVPFILIDRQESPVCNDHVVVYGDATVGQTLRQAGIDRASGIIV
TTNDDSTNIFLTLACRHLHSHIRIVARANGEENVDQLYAAGADFVVSNAS
VGANILGNLLEHKESAFLSEGMAVFRRPLPPAMAGKTIAETRLRPLTGCS
IVAIEAPDRADILISPPPETILAEGARLILIGTSEQEKTFDQTIAAR
Ligand information
Ligand IDNAD
InChIInChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
FormulaC21 H27 N7 O14 P2
NameNICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBLCHEMBL1234613
DrugBankDB14128
ZINC
PDB chain4gx2 Chain C Residue 610 [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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PDB4gx2 Distinct gating mechanisms revealed by the structures of a multi-ligand gated K(+) channel.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		V227 K228 P246 L247 T248 G360 R361 D381 R382 Q383 D397 A398 T419 N420 R444
Binding residue
(residue number reindexed from 1)		V210 K211 P229 L230 T231 G343 R344 D364 R365 Q366 D380 A381 T402 N403 R427
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003674 molecular_function
GO:0008324 monoatomic cation transmembrane transporter activity
GO:0046872 metal ion binding
Biological Process
GO:0006813 potassium ion transport
GO:0008150 biological_process
GO:0098655 monoatomic cation 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:4gx2, PDBe:4gx2, PDBj:4gx2
PDBsum4gx2
PubMed23240087
UniProtQ74FS9

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