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MolNFT v1 · #140291 · protein

V/A-type ATPASE/SYNTHASE from thermus thermophilus, rotational state 2

5Y5Z · V-type ATP synthase alpha chain: “V/A-type ATPASE/SYNTHASE from thermus thermophilus, rotational state 2”. Electron microscopy, 1 ligand (ADP), 20 pockets (best druggability 0.81). MolNFT v1 #140291 on GenesisL1: 3D structure…

PDB
5Y5Z
Type
protein
Length
5,852 residues
Chains
26
Method
electron microscopy
Collection
MolNFT v1 / PDB
Contract
0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner
0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule
V-type ATP synthase alpha chain; V-type ATP synthase beta chain; V-type ATP synthase…
EC
3.6.3.14
UniProt
Q56403, Q56404, O87880, P74903, Q5SIT5, P74901, P74902, Q5SIT6, Q5SIT7
Ligands
ADP
Pockets
20 · best druggability 0.81

Structure

electron microscopy · 9 distinct chains · 52% helix, 8% strand (DSSP).

ChainMoleculeTypeResiduesSecondary structureUniProt
A, B, CV-type ATP synthase alpha chain (EC 3.6.3.14)protein57732% helix, 15% strandQ56403
D, E, FV-type ATP synthase beta chainprotein45928% helix, 12% strandQ56404
GV-type ATP synthase subunit Dprotein21070% helix, 5% strandO87880
HV-type ATP synthase subunit Fprotein10038% helix, 2% strandP74903
I, KV-type ATP synthase, subunit (vapc-therm)protein10092% helix, 0% strandQ5SIT5
J, LV-type ATP synthase subunit Eprotein18571% helix, 3% strandP74901
MV-type ATP synthase subunit Cprotein32068% helix, 0% strandP74902
NV-type ATP synthase subunit Iprotein63259% helix, 6% strandQ5SIT6
O, P, Q, R, S, T, U, V, W, X, Y, ZV-type ATP synthase, subunit Kprotein7682% helix, 0% strandQ5SIT7

Ligands and binding sites

  • ADP · Adenosine-5'-diphosphate · ligand · 2 copies · chains B, D, C, E

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
110500.810.83179empty
23220.730.8758empty
311830.720.76241empty
49990.710.76156empty
52660.700.8654empty

Interfaces

38 interfaces between chains.

  • B–D · 544 Ų buried · 10 hydrogen bonds · protein-protein
  • O–Z · 498 Ų buried · 0 hydrogen bonds · protein-protein
  • C–E · 485 Ų buried · 5 hydrogen bonds · protein-protein
  • Y–Z · 475 Ų buried · 0 hydrogen bonds · protein-protein
  • T–U · 465 Ų buried · 1 hydrogen bond · protein-protein

Compared structures

  • 5Y5Z · V/A-type ATPase/synthase from Thermus thermophilus, rotational state 2 · the same entry in another collection · chain D against D, TM-score 1.00

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