Structure of PDB 5kmr Chain C Binding Site BS02

Receptor Information
>5kmr Chain C (length=391) Species: 986075 (Caldalkalibacillus thermarum TA2.A1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KPSIVILGAGYGGIVAALGLQKRLNYNEADITLVNKNDYHYITTELHQPA
AGTMHHDQARVGIKELIDEKKIKFVKDTVVAIQQKVTLQNGELHYDYLVV
GLGSEPETFGIEGLREHAFSINSINSVRIIRQHIEYQFAKFAAEPERTDY
LTIVVGGAGFTGIEFVGELADRMPELCAEYDVDPKLVRIINVEAAPTVLP
GFDPALVNYAMDVLGGKGVEFKIGTPIKRCTPEGVVIEVDGEEEEIKAAT
VVWTGGVRGNSIVEKSGFETMRGRIKVDPYLRAPGHENIFIVGDCALIIN
EENNRPYPPTAQIAIQHGENVAANLAALIRGGSMTPFKPHIRGTVASLGR
NDAIGIVGGRKVYGHAASWLKKLIDMRYLYLIGGLSLVLKK
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 chain5kmr Chain C Residue 602 [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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PDB5kmr The mechanism of catalysis by type-II NADH:quinone oxidoreductases.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		F114 G162 F165 T166 V197 E198 A199 P205 I232 W258 G260 P314
Binding residue
(residue number reindexed from 1)		F109 G157 F160 T161 V192 E193 A194 P200 I227 W253 G255 P309
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) N127 F170 G206 V350 L353 K377
Catalytic site (residue number reindexed from 1) N122 F165 G201 V345 L348 K372
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003955 NAD(P)H dehydrogenase (quinone) activity
GO:0016491 oxidoreductase activity
Biological Process
GO:0019646 aerobic electron transport chain

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5kmr, PDBe:5kmr, PDBj:5kmr
PDBsum5kmr
PubMed28067272
UniProtF5L3B8

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