Structure of PDB 6wsb Chain A Binding Site BS01

Receptor Information
>6wsb Chain A (length=489) Species: 320372 (Burkholderia pseudomallei 1710b) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVYGLQRLYIAGAHADATSGKTFDTFDPATGELLARVQQASADDVDRAVA
SAREGQREWAAMTAMQRSRILRRAVELLRERNDALAELEMRDTGKPIAET
RAVDIVTGADVIEYYAGLATAIEGLQVPLRPESFVYTRREPLGVCAGIGA
WNYPIQIACWKSAPALAAGNAMIFKPSEVTPLSALKLAEIYTEAGVPAGV
FNVVQGDGSVGALLSAHPGIAKVSFTGGVETGKKVMSLAGASSLKEVTME
LGGKSPLIVFDDADLDRAADIAVTANFFSAGQVCTNGTRVFVQQAVKDAF
VERVLARVARIRVGKPSDSDTNFGPLASAAQLDKVLGYIDSGKAEGAKLL
AGGARLVNDHFASGQYVAPTVFGDCRDDMRIVREEIFGPVMSILSFETED
EAIARANATDYGLAAGVVTENLSRAHRAIHRLEAGICWINTWGESPAEMP
VGGYKQSGVGRENGITTLEHYTRIKSVQVELGRYQPVFG
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 chain6wsb Chain A Residue 501 [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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PDB6wsb Crystal structure of betaine aldehyde dehydrogenase from Burkholderia pseudomallei.
Resolution1.55 Å
Binding residue
(original residue number in PDB)		I149 G150 A151 W152 N153 K176 E179 G209 G212 A213 F226 T227 G228 G229 T232 V236 E251 L252 G253 C285 E386 F388
Binding residue
(residue number reindexed from 1)		I148 G149 A150 W151 N152 K175 E178 G208 G211 A212 F225 T226 G227 G228 T231 V235 E250 L251 G252 C284 E385 F387
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) N153 E251 C285 E463
Catalytic site (residue number reindexed from 1) N152 E250 C284 E462
Enzyme Commision number 1.2.1.8: betaine-aldehyde dehydrogenase.
Gene Ontology
Molecular Function
GO:0008802 betaine-aldehyde dehydrogenase (NAD+) activity
GO:0016491 oxidoreductase activity
GO:0016620 oxidoreductase activity, acting on the aldehyde or oxo group of donors, NAD or NADP as acceptor
GO:0046872 metal ion binding
Biological Process
GO:0019285 glycine betaine biosynthetic process from choline

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6wsb, PDBe:6wsb, PDBj:6wsb
PDBsum6wsb
PubMed35102892
UniProtQ3JLL8|BETB_BURP1 Betaine aldehyde dehydrogenase (Gene Name=betB)

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