Structure of PDB 6x9l Chain B Binding Site BS01

Receptor Information

>6x9l Chain B (length=484) Species: 223283 (Pseudomonas syringae pv. tomato str. DC3000)

LNSHRVDPHTAQKFYIDGHWSAPLSPVSIAVVNPATEEVVAHVASGSAAD
VDRAVAAARAAFAGWSGTSPEVRAQVIGRIHELIIERKEELAQAISLEMG
AAISSARAMQVPLAAEHVRVARDLLATYRFQTVEGGTAIEREPIGVCALI
TPWNWPLYQITAKVAPAIAAGCTVVLKPSELSPLSALLFAQLVHDAGLPP
GVFNLVNGSGPEVGGAMAAHPDIDMISITGSNRAGALVAQAAAPTVKRVT
QELGGKSPNILLPDADFANAVPPGVMAAFRNVGQSASAPTRMIVPRNRLA
EVEALAAQTAGTIVVGDPQLEHTVLGPIANEAQFHRVQAMINAGICEGAK
LVCGGPGRVQGHEQGFYTRPTVFSEVDSSMRIAREEIFGPVLCLIAYDTI
DEAVAIANDTVYGLGAHVQGQDLELARSVASRIRAGQVHLNYPSWNPMAP
FGGYKRSGNGREYGVHGFEEYLETKAIVGFAPAD

Ligand information

• Ligand ID: NAD
• InChI: InChI=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
• InChIKey: BAWFJGJZGIEFAR-NNYOXOHSSA-N
• SMILES:
  CACTVS 3.341: NC(=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 1.5.0: c1cc(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 3.341: NC(=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 1.5.0: c1cc(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
• Formula: C21 H27 N7 O14 P2
• Name: NICOTINAMIDE-ADENINE-DINUCLEOTIDE
• ChEMBL: CHEMBL1234613
• DrugBank: DB14128
• PDB chain: 6x9l Chain B Residue 702

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6x9l The plant pathogen enzyme AldC is a long-chain aliphatic aldehyde dehydrogenase.
• Resolution: 2.52 Å
• Binding residue (original residue number in PDB): I155 T156 W158 N159 Q164 K182 E185 G215 P216 G219 T234 G235 S236 A239 E257 L258 A291 E391 F393 L419 F456
• Binding residue (residue number reindexed from 1): I150 T151 W153 N154 Q159 K177 E180 G210 P211 G214 T229 G230 S231 A234 E252 L253 A286 E386 F388 L414 F451
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): N159 E257 A291 E467
• Catalytic site (residue number reindexed from 1): N154 E252 A286 E462

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

External links

• PDB: RCSB:6x9l, PDBe:6x9l, PDBj:6x9l
• PDBsum: 6x9l
• PubMed: 32796031
• UniProt: Q87YZ5