Structure of PDB 1z2i Chain A Binding Site BS01

Receptor Information

>1z2i Chain A (length=350) Species: 358 (Agrobacterium tumefaciens)

TVLARLDELERFCRAVFLAVGTDEETADAATRAMMHGTRLGVDSHGVRLL
AHYVTALEGGRLNRRPQISRVSGFGAVETIDADHAHGARATYAAMENAMA
LAEKFGIGAVAIRNSSHFGPAGAYALEAARQGYIGLAFCNSDSFVRLHDG
AMRFHGTNPIAVGVPAADDMPWLLDMATSAVPYNRVLLYRSLGQQLPQGV
ASDGDGVDTRDPNAVEMLAPVGGEFGFKGAALAGVVEIFSAVLTGMRLSF
DLAPMGGPDFSTPRGLGAFVLALKPEAFLERDVFDESMKRYLEVLRGSPA
REDCKVMAPGDREWAVAAKREREGAPVDPVTRAAFSELAEKFSVSPPTYH

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: 1z2i Chain A Residue 700

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1z2i Crystal Structure of Agrobacterium Tumefaciens Malate Dehydrogenase
• Resolution: 2.2 Å
• Binding residue (original residue number in PDB): V50 H53 H125 F126 G127 P128 A129 T165 P167 D183 M184 A185 P190 M315 R320 E321
• Binding residue (residue number reindexed from 1): V42 H45 H117 F118 G119 P120 A121 T157 P159 D175 M176 A177 P182 M307 R312 E313
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): H53
• Catalytic site (residue number reindexed from 1): H45

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0016491 oxidoreductase activity

External links

• PDB: RCSB:1z2i, PDBe:1z2i, PDBj:1z2i
• PDBsum: 1z2i
• UniProt: Q7CRW4