Structure of PDB 7ej1 Chain C Binding Site BS01

Receptor Information
>7ej1 Chain C (length=326) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LQFYRNLGKSGLRVSCLGLGTWVTFGGQITDEMAEQLMTLAYDNGINLFD
TAEVYAAGKAEVVLGNIIKKKGWRRSSLVITTKIFWGGKAETERGLSRKH
IIEGLKASLERLQLEYVDVVFANRPDPNTPMEETVRAMTHVINQGMAMYW
GTSRWSSMEIMEAYSVARQFNLTPPICEQAEYHMFQREKVEVQLPELFHK
IGVGAMTWSPLACGIVSGKYDSGIPPYSRASLKGYQWLKDKILSEEGRRQ
QAKLKELQAIAERLGCTLPQLAIAWCLRNEGVSSVLLGASNADQLMENIG
AIQVLPKLSSSIIHEIDSILGNKPYS
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 chain7ej1 Chain C Residue 401 [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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PDB7ej1 Structures of wild-type and H451N mutant human lymphocyte potassium channel K V 1.3.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		G55 T56 W57 D85 Y90 R189 W243 S244 P245 L246 C248 S252 K254 R264 P304 G323 Q329 E332
Binding residue
(residue number reindexed from 1)		G20 T21 W22 D50 Y55 R154 W208 S209 P210 L211 C213 S217 K219 R229 P269 G288 Q294 E297
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:1990002 methylglyoxal reductase (NADPH) (acetol producing) activity
Biological Process
GO:0006813 potassium ion 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:0016020 membrane
GO:0030424 axon
GO:0035579 specific granule membrane
GO:0043005 neuron projection
GO:0044224 juxtaparanode region of axon
GO:0045202 synapse
GO:0070821 tertiary granule membrane
GO:1990031 pinceau fiber

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Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7ej1, PDBe:7ej1, PDBj:7ej1
PDBsum7ej1
PubMed34059645
UniProtQ13303|KCAB2_HUMAN Voltage-gated potassium channel subunit beta-2 (Gene Name=KCNAB2)

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