Structure of PDB 4nwz Chain A Binding Site BS01

Receptor Information
>4nwz Chain A (length=395) Species: 986075 (Caldalkalibacillus thermarum TA2.A1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KPSIVILGAGYGGIVAALGLQKRLNYNEADITLVNKNDYHYITTELHQPA
AGTMHHDQARVGIKELIDEKKIKFVKDTVVAIDREQQKVTLQNGELHYDY
LVVGLGSEPETFGIEGLREHAFSINSINSVRIIRQHIEYQFAKFAAEPER
TDYLTIVVGGAGFTGIEFVGELADRMPELCAEYDVDPKLVRIINVEAAPT
VLPGFDPALVNYAMDVLGGKGVEFKIGTPIKRCTPEGVVIEVDGEEEEIK
AATVVWTGGVRGNSIVEKSGFETMRGRIKVDPYLRAPGHENIFIVGDCAL
IINEENNRPYPPTAQIAIQHGENVAANLAALIRGGSMTPFKPHIRGTVAS
LGRNDAIGIVGGRKVYGHAASWLKKLIDMRYLYLIGGLSLVLKKG
Ligand information
Ligand IDFAD
InChIInChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKeyVWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C
ACDLabs 10.04O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
FormulaC27 H33 N9 O15 P2
NameFLAVIN-ADENINE DINUCLEOTIDE
ChEMBLCHEMBL1232653
DrugBankDB03147
ZINCZINC000008215434
PDB chain4nwz Chain A Residue 601 [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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PDB4nwz Structure of the bacterial type II NADH dehydrogenase: a monotopic membrane protein with an essential role in energy generation.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		G12 Y13 N37 K38 Y43 T45 T46 V81 L107 F165 G298 D299 P314 T315 A316
Binding residue
(residue number reindexed from 1)		G10 Y11 N35 K36 Y41 T43 T44 V79 L105 F163 G296 D297 P312 T313 A314
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) N127 F170 G206 V350 L353 K377
Catalytic site (residue number reindexed from 1) N125 F168 G204 V348 L351 K375
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:4nwz, PDBe:4nwz, PDBj:4nwz
PDBsum4nwz
PubMed24444429
UniProtF5L3B8

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