Structure of PDB 3tox Chain E Binding Site BS01

Receptor Information

>3tox Chain E (length=254) Species: 266834 (Sinorhizobium meliloti 1021)

SRLEGKIAIVTGASSGIGRAAALLFAREGAKVVVTARNGNALAELTDEIA
GGGGEAAALAGDVGDEALHEALVELAVRRFGGLDTAFNNAGALGAMGEIS
SLSVEGWRETLDTNLTSAFLAAKYQVPAIAALGGGSLTFTSSFVGHTAGF
AGVAPYAASKAGLIGLVQALAVELGARGIRVNALLPGGTDTPANFANLPG
AAPETRGFVEGLHALKRIARPEEIAEAALYLASDGASFVTGAALLADGGA
SVTK

Ligand information

• Ligand ID: NAP
• InChI: InChI=1S/C21H28N7O17P3/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/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
• InChIKey: XJLXINKUBYWONI-NNYOXOHSSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)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[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
  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[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]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)OP(=O)(O)O)O)O)O)C(=O)N
• Formula: C21 H28 N7 O17 P3
• Name: NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
  2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE
• ChEMBL: CHEMBL295069
• DrugBank: DB03461
• PDB chain: 3tox Chain E Residue 601

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3tox Crystal structure of a short chain dehydrogenase in complex with NAD(P) from Sinorhizobium meliloti 1021
• Resolution: 1.93 Å
• Binding residue (original residue number in PDB): G15 S17 S18 G19 I20 R40 N41 V66 N92 A93 G94 T116 T143 S145 Y159 K163 T192 T194 P195
• Binding residue (residue number reindexed from 1): G12 S14 S15 G16 I17 R37 N38 V63 N89 A90 G91 T113 T140 S142 Y156 K160 T189 T191 P192
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): G19 S145 V156 Y159 K163
• Catalytic site (residue number reindexed from 1): G16 S142 V153 Y156 K160

Gene Ontology

Molecular Function

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

External links

• PDB: RCSB:3tox, PDBe:3tox, PDBj:3tox
• PDBsum: 3tox
• UniProt: Q92SS3