Structure of PDB 2wox Chain B Binding Site BS01

Receptor Information
>2wox Chain B (length=489) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ARFEEQKLYIGGRYVEASSGATFETINPANGEVLAKVQRASREDVERAVQ
SAVEGQKVWAAMTAMQRSRILRRAVDILRERNDELAALETLDTGKPLAET
RSVDIVTGADVLEYYAGLVPAIEGEQIPLRETSFVYTRREPLGVVAGIGA
WNYPVQIALWKSAPALAAGNAMIFKPSEVTPLTALKLAEIYTEAGVPDGV
FNVLTGSGREVGQWLTEHPLIEKISFTGGTSTGKKVMASASSSSLKEVTM
ELGGKSPLIIFPDADLDRAADIAVMANFFSSGQVCTNGTRVFIHRSQQAR
FEAKVLERVQRIRLGDPQDENTNFGPLVSFPHMESVLGYIESGKAQKARL
LCGGERVTDGAFGKGAYVAPTVFTDCRDDMTIVREEIFGPVMSILVYDDE
DEAIRRANDTEYGLAAGVVTQDLARAHRAIHRLEAGICWINTWGESPAEM
PVGGYKQSGVGRENGLTTLAHYTRIKSVQVELGDYASVF
Ligand information
Ligand IDNDP
InChIInChI=1S/C21H30N7O17P3/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/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyACFIXJIJDZMPPO-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
CACTVS 3.341NC(=O)C1=CN(C=CC1)[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)C1=CN(C=CC1)[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 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
FormulaC21 H30 N7 O17 P3
NameNADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
ChEMBLCHEMBL407009
DrugBankDB02338
ZINCZINC000008215411
PDB chain2wox Chain B Residue 1491 [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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PDB2wox Novel NADPH-cysteine covalent adduct found in the active site of an aldehyde dehydrogenase.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		I149 G150 N153 K176 S178 E179 S208 G209 G213 F227 T228 G229 G230 T233 E252 L253 C286 E387 F389
Binding residue
(residue number reindexed from 1)		I148 G149 N152 K175 S177 E178 S207 G208 G212 F226 T227 G228 G229 T232 E251 L252 C285 E386 F388
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) N153 K176 E252 C286 E387 E464
Catalytic site (residue number reindexed from 1) N152 K175 E251 C285 E386 E463
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:2wox, PDBe:2wox, PDBj:2wox
PDBsum2wox
PubMed21732915
UniProtQ9HTJ1|BETB_PSEAE NAD/NADP-dependent betaine aldehyde dehydrogenase (Gene Name=betB)

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