Structure of PDB 4jtd Chain A Binding Site BS01

Receptor Information
>4jtd Chain A (length=326) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LQFYRNLGKSGLRVSCLGLGTWVTFGGQITDEMAEHLMTLAYDNGINLFD
TAEVYAAGKAEVVLGNIIKKKGWRRSSLVITTKIFWGGKAETERGLSRKH
IIEGLKASLERLQLEYVDVVFANRPDPNTPMEETVRAMTHVINQGMAMYW
GTSRWSSMEIMEAYSVARQFNLIPPICEQAEYHMFQREKVEVQLPELFHK
IGVGAMTWSPLACGIVSGKYDSGIPPYSRASLKGYQWLKDKILSEEGRRQ
QAKLKELQAIAERLGCTLPQLAIAWCLRNEGVSSVLLGASNAEQLMENIG
AIQVLPKLSSSIVHEIDSILGNKPYS
Ligand information
Ligand IDNAP
InChIInChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyXJLXINKUBYWONI-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)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[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
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[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]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)OP(=O)(O)O)O)O)O)C(=O)N
FormulaC21 H28 N7 O17 P3
NameNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE
ChEMBLCHEMBL295069
DrugBankDB03461
ZINC
PDB chain4jtd Chain A Residue 1001 [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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PDB4jtd Structure of a pore-blocking toxin in complex with a eukaryotic voltage-dependent K(+) channel.
Resolution2.54 Å
Binding residue
(original residue number in PDB)		G55 W57 D85 Y90 K118 S188 R189 Q214 W243 S244 P245 L246 C248 K254 R264 P304 G323 S325 Q329 E332 N333
Binding residue
(residue number reindexed from 1)		G20 W22 D50 Y55 K83 S153 R154 Q179 W208 S209 P210 L211 C213 K219 R229 P269 G288 S290 Q294 E297 N298
Annotation score1
Enzymatic activity
Enzyme Commision number 1.1.1.-
Gene Ontology
Molecular Function
GO:0004033 aldo-keto reductase (NADPH) activity
GO:0005249 voltage-gated potassium channel activity
GO:0005515 protein binding
GO:0015459 potassium channel regulator activity
GO:0016491 oxidoreductase activity
GO:0044325 transmembrane transporter binding
GO:0044877 protein-containing complex binding
GO:1990002 methylglyoxal reductase (NADPH) (acetol producing) activity
Biological Process
GO:0002244 hematopoietic progenitor cell differentiation
GO:0006813 potassium ion transport
GO:0045445 myoblast differentiation
GO:0050905 neuromuscular process
GO:0055085 transmembrane transport
GO:0070995 NADPH oxidation
GO:0071805 potassium ion transmembrane transport
GO:0098900 regulation of action potential
GO:1901379 regulation of potassium ion transmembrane transport
GO:2000008 regulation of protein localization to cell surface
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0005856 cytoskeleton
GO:0005874 microtubule
GO:0005886 plasma membrane
GO:0008076 voltage-gated potassium channel complex
GO:0009898 cytoplasmic side of plasma membrane
GO:0014069 postsynaptic density
GO:0016020 membrane
GO:0030424 axon
GO:0034705 potassium channel complex
GO:0043005 neuron projection
GO:0043194 axon initial segment
GO:0043679 axon terminus
GO:0044224 juxtaparanode region of axon
GO:0045202 synapse
GO:0098839 postsynaptic density membrane
GO:0098978 glutamatergic synapse
GO:1990031 pinceau fiber

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4jtd, PDBe:4jtd, PDBj:4jtd
PDBsum4jtd
PubMed23705070
UniProtP62483|KCAB2_RAT Voltage-gated potassium channel subunit beta-2 (Gene Name=Kcnab2)

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