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MolNFT v1 · #160080 · protein

Staphylococcus aureus dihydrofolate reductase in complex with NADPH and methotrexate

6P9Z: “Staphylococcus aureus dihydrofolate reductase in complex with NADPH and methotrexate”. X-ray diffraction, 2 ligands (MTX, NAP), 1 pocket (best druggability 0.70). MolNFT v1 #160080 on GenesisL1: 3D structure, binding sites and…

PDB
6P9Z
Type
protein
Length
157 residues
Chains
1
Method
x-ray diffraction
Collection
MolNFT v1 / PDB
Contract
0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner
0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule
Dihydrofolate reductase
EC
1.5.1.3
UniProt
P0A017
Ligands
MTX, NAP
Pockets
1 · best druggability 0.70

Structure

x-ray diffraction · 1 distinct chain · 22% helix, 36% strand (DSSP).

ChainMoleculeTypeResiduesSecondary structureUniProt
XDihydrofolate reductase (EC 1.5.1.3)protein15722% helix, 36% strandP0A017

Ligands and binding sites

  • MTX · Methotrexate · ligand · chains X
  • NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · chains X
  • GOL · Glycerol · additive · chains X

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.

PocketVolume (ų)DruggabilityBuriednessLining residuesInside
13460.700.8240MTX, NAP

Compared structures

  • 6P9Z · Staphylococcus aureus Dihydrofolate reductase in complex with NADPH and Methotrexate · the same entry in another collection · chain X against X, TM-score 1.00
  • P0A017 · AlphaFold monomer V2.0 prediction for dihydrofolate reductase (P0A017) · a predicted model of the same protein · chain X against A, TM-score 0.99

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