Structure of PDB 5j6b Chain A Binding Site BS01

Receptor Information

>5j6b Chain A (length=481) Species: 271848 (Burkholderia thailandensis E264)

HHHHMLKETYPYYLANEAVYANAELEVTDKYTGKVATRVALADASAIDAA
IAAAVGAQKPLRALPAFRRQAILEHCVARFRERFDELAQALCIEAGKPIN
DSKGEVTRLIDTFRVAAEESVRIEGGLVNLEISPRAQGYSGYYKRVPIGP
CSFISPFNFPLNLAAHKVAPALAAGCPFVLKPASRTPIGALIIGEVLAET
DLPKGAFSILPAHRDGADLFTTDERFKLLSFTGSPTVGWELKKKAGKKKV
VLELGGNAAAIVDADQREVLDYVVERLAFGAYYQSGQSCIGVQRIIAHAD
VYDALREKLIAKTRSLKMGDPKDPATFVGPMISESEARRLAGWMEAAVAA
GAKIVAGGKVDGAMFEATLLEGVGRDQDLYRKEAFGPVALLERFSDFDDA
LARVNDSDFGLQAGVFTDSLSHAQRAWDELEVGGVVINDVPSFRVDNMPY
GGVKDSGLGREGIRYAIEDMTELRLMVVRRR

Ligand information

• Ligand ID: NDP
• InChI: InChI=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
• InChIKey: ACFIXJIJDZMPPO-NNYOXOHSSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1nc(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 3.341: NC(=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 3.341: NC(=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 1.5.0: c1nc(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
• Formula: C21 H30 N7 O17 P3
• Name: NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
• ChEMBL: CHEMBL407009
• DrugBank: DB02338
• ZINC: ZINC000008215411
• PDB chain: 5j6b Chain A Residue 502

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5j6b Crystal structure of Aldehyde dehydrogenase from Burkholderia thailandensis in covelent complex with NADPH
• Resolution: 1.95 Å
• Binding residue (original residue number in PDB): I150 S151 P152 F153 N154 L159 K177 A179 S180 R210 T228 G229 S230 V233 L237 E249 L250 C285 E379 F381 Y446
• Binding residue (residue number reindexed from 1): I154 S155 P156 F157 N158 L163 K181 A183 S184 R214 T232 G233 S234 V237 L241 E253 L254 C289 E383 F385 Y450
• Annotation score: 3

Enzymatic activity

• Catalytic site (original residue number in PDB): N154 K177 E249 C285 E379 E457
• Catalytic site (residue number reindexed from 1): N158 K181 E253 C289 E383 E461

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0008911 lactaldehyde 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

External links

• PDB: RCSB:5j6b, PDBe:5j6b, PDBj:5j6b
• PDBsum: 5j6b
• UniProt: Q2T801