Structure of PDB 8ov8 Chain A Binding Site BS01

Receptor Information

>8ov8 Chain A (length=349) Species: 1973307 (Cyclocybe aegerita)

APVTNGRIIFNSIPTGFPVPGETTIYDTTETIDLDTAPLDGGFLLKTLEL
SVDPYMRGGMRAPEKKSYSAPFTLGQPLRGYGVGVVLRSENPQVKAGDHL
YGFFEHTHYSIRKDLTGLQAIENAYNLPWSVFIGVIGMPGKTAYMAWKEY
AHPKQGETVFVSTGAGPVGSFVIQLAKADGLKVIASAGSEEKVQFMKEVG
ADVAFNYKTTNTAEVLEKEGPIDIYWDNVGGETLEAALNAANVNARFIEC
GMISGYNSGGAPVRNIFHVIGKSITMTGFIVSRIEPKYSAEFYKEVPAKV
ASGELKYREHVYNGLEKLGDVILAVQKGENKAKAVVHVADDLEHHHHHH

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: 8ov8 Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8ov8 Macromolecular structure determination using X-rays, neutrons and electrons: recent developments in Phenix.
• Resolution: 1.9 Å
• Binding residue (original residue number in PDB): P55 M139 T143 T164 P168 V169 A188 G189 K193 Y208 N229 V230 C251 G252 I254 Y257 F280 I281 V282 V326 Q327 G329 N331
• Binding residue (residue number reindexed from 1): P54 M138 T142 T163 P167 V168 A187 G188 K192 Y207 N228 V229 C250 G251 I253 Y256 F279 I280 V281 V325 Q326 G328 N330
• Annotation score: 4

Enzymatic activity

• Enzyme Commision number: 1.3.1.74: 2-alkenal reductase [NAD(P)(+)].

Gene Ontology

Molecular Function

• GO:0016491 oxidoreductase activity
• GO:0016628 oxidoreductase activity, acting on the CH-CH group of donors, NAD or NADP as acceptor

External links

• PDB: RCSB:8ov8, PDBe:8ov8, PDBj:8ov8
• PDBsum: 8ov8
• UniProt: A0A8S0W5G6