Structure of PDB 3wds Chain B Binding Site BS01

Receptor Information

>3wds Chain B (length=257) Species: 358 (Agrobacterium tumefaciens)

IFDLSGRKAIVTGGSKGIGAAIARALDKAGATVAIADLDVMAAQAVVAGL
ENGGFAVEVDVTKRASVDAAMQKAIDALGGFDLLCANAGVSTMRPAVDIT
DEEWDFNFDVNARGVFLANQIACRHFLASNTKGVIVNTASLAAKVGAPLL
AHYSASKFAVFGWTQALAREMAPKNIRVNCVCPGFVKTAMQEREIIWEAE
LRGMTPEAVRAEYVSLTPLGRIEEPEDVADVVVFLASDAARFMTGQGINV
TGGVRMD

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: 3wds Chain B Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3wds Structural basis for high substrate-binding affinity of 3-quinuclidinone reductase AtQR
• Resolution: 1.72 Å
• Binding residue (original residue number in PDB): G16 G20 I21 D40 L41 V62 D63 V64 N90 A91 G92 T141 S143 Y156 K160 P186 G187 V189 T191 M193
• Binding residue (residue number reindexed from 1): G13 G17 I18 D37 L38 V59 D60 V61 N87 A88 G89 T138 S140 Y153 K157 P183 G184 V186 T188 M190
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): G20 S143 L153 Y156 K160 E201
• Catalytic site (residue number reindexed from 1): G17 S140 L150 Y153 K157 E198

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0016491 oxidoreductase activity
• GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor

External links

• PDB: RCSB:3wds, PDBe:3wds, PDBj:3wds
• PDBsum: 3wds
• UniProt: G1K3P5