Structure of PDB 2vro Chain B Binding Site BS01

Receptor Information
>2vro Chain B (length=527) Species: 266265 (Paraburkholderia xenovorans LB400) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMTELLKNHVAGQWIAGTGAGITLTDPVTGVALVRVSSEGLDLARAFSFA
REDGGAALRALTYAQRAARLADIVKLLQAKRGDYYAIATANSGTTRNDSA
VDIDGGIFTLSYYAKLGASLGEVHALRDGSAESLSKDRSFSAQHVLSPTR
GVALFINAFNFPSWGLWEKAAPALLSGVPVIVKPATATAWLTQRMVADVV
DAGILPPGALSIICGSSAGLLDQIRSFDVVSFTGSADTAATLRAHPAFVQ
RGARLNVEADSLNSAILCADATPDTPAFDLFIKEVVREMTVKSGQKCTAI
RRAFVPEAALEPVLEALKAKLAKITVGNPRNDAVRMGSLVSREQYENVLA
GIAALREEAVLAYDSSAVPLIDADANIAACVAPHLFVVNDPDNATLLHDV
EVFGPVASVAPYRVTALPEAHAVALARRGQGSLVASIYSNDDAHLGRLAL
ELADSHGRVHAISPSVQHSQTGHGNVMPMSLHGGPGRAGGGEELGGLRAL
AFYHRRSAIQAASAAIGTLTQATHWPA
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 chain2vro Chain B Residue 1531 [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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PDB2vro Structural and Biochemical Characterization of a Novel Aldehyde Dehydrogenase Encoded by the Benzoate Oxidation (Box) Pathway in Burkholderia Xenovorans Lb400
Resolution1.6 Å
Binding residue
(original residue number in PDB)		I155 F158 K182 A184 T185 F231 G233 S234 T237 E400 F402
Binding residue
(residue number reindexed from 1)		I156 F159 K183 A185 T186 F232 G234 S235 T238 E401 F403
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) N159 K182 E257 C296 E400 L497
Catalytic site (residue number reindexed from 1) N160 K183 E258 C297 E401 L494
Enzyme Commision number 1.2.1.-
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
GO:0016620 oxidoreductase activity, acting on the aldehyde or oxo group of donors, NAD or NADP as acceptor

View graph for
Molecular Function
External links
PDB RCSB:2vro, PDBe:2vro, PDBj:2vro
PDBsum2vro
PubMed18462753
UniProtQ13WK4

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