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MolNFT v1 · #66010 · protein

Crystal structure of udp-galactopyranose mutase (oxidized form) in complex with substrate

3HDQ: “Crystal structure of udp-galactopyranose mutase (oxidized form) in complex with substrate”. X-ray diffraction, 2 ligands (GDU, FAD), 20 pockets (best druggability 0.87). MolNFT v1 #66010 on GenesisL1: 3D structure, binding sites and…

PDB
3HDQ
Type
protein
Length
3,628 residues
Chains
10
Method
x-ray diffraction
Collection
MolNFT v1 / PDB
Contract
0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner
0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule
Udp-galactopyranose mutase
EC
5.4.99.9
UniProt
Q9RYF1
Ligands
GDU, FAD
Pockets
20 · best druggability 0.87

Structure

x-ray diffraction · 8 distinct chains · 35% helix, 22% strand (DSSP).

ChainMoleculeTypeResiduesSecondary structureUniProt
AUdp-galactopyranose mutase (EC 5.4.99.9)protein36535% helix, 22% strandQ9RYF1
B, HUdp-galactopyranose mutase (EC 5.4.99.9)protein36435% helix, 22% strandQ9RYF1
CUdp-galactopyranose mutase (EC 5.4.99.9)protein36135% helix, 22% strandQ9RYF1
DUdp-galactopyranose mutase (EC 5.4.99.9)protein36034% helix, 22% strandQ9RYF1
EUdp-galactopyranose mutase (EC 5.4.99.9)protein36434% helix, 21% strandQ9RYF1
FUdp-galactopyranose mutase (EC 5.4.99.9)protein36335% helix, 22% strandQ9RYF1
G, IUdp-galactopyranose mutase (EC 5.4.99.9)protein36334% helix, 21% strandQ9RYF1
JUdp-galactopyranose mutase (EC 5.4.99.9)protein36135% helix, 22% strandQ9RYF1

Ligands and binding sites

  • GDU · Galactose-uridine-5'-diphosphate · ligand · 10 copies · chains A, B, C, D, E, F, G, H, I, J
  • FAD · Flavin-adenine dinucleotide · ligand · 10 copies · chains A, B, C, D, E, F, G, H, I, J

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

Pockets

20 pockets found on a 1 Å grid, 20 with a druggability of 0.5 or more.

PocketVolume (ų)DruggabilityBuriednessLining residuesInside
17060.870.9175GDU, FAD
27110.870.9075GDU, FAD
37720.860.8985GDU, FAD
47210.860.9084GDU, FAD
57130.860.9082GDU, FAD

Interfaces

20 interfaces between chains.

  • A–I · 1281 Ų buried · 21 hydrogen bonds · protein-protein
  • B–H · 1277 Ų buried · 23 hydrogen bonds · protein-protein
  • E–G · 1204 Ų buried · 20 hydrogen bonds · protein-protein
  • C–F · 1191 Ų buried · 16 hydrogen bonds · protein-protein
  • D–J · 1151 Ų buried · 19 hydrogen bonds · protein-protein

Compared structures

  • 3HDQ · Crystal structure of UDP-galactopyranose mutase (oxidized form) in complex with substrate · the same entry in another collection · chain A against A, TM-score 1.00

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