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MolNFT v1 · #149666 · protein

Mouse mitochondrial complex I in the deactive state

6G72 · NADH-ubiquinone oxidoreductase chain 3: “Mouse mitochondrial complex I in the deactive state”. Electron microscopy, 7 ligands (SF4, FES, EHZ), 20 pockets (best druggability 0.89). MolNFT v1 #149666 on GenesisL1: 3D structure…

PDB
6G72
Type
protein
Length
8,071 residues
Chains
45
Method
electron microscopy
Collection
MolNFT v1 / PDB
Contract
0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner
0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule
NADH-ubiquinone oxidoreductase chain 3; NADH dehydrogenase [ubiquinone] iron-sulfur…
EC
1.6.5.3, 1.6.99.3
UniProt
P03899, Q9DC70, Q9DCT2, Q91WD5, Q9D6J6, Q91YT0, Q91VD9, P03888, Q8K3J1, P03925, P03903, P03921, P03911, P03893, Q99LC3, Q9DC69, Q9CXZ1, P52503, Q9CQ75, Q9CR21, Q9CPP6, Q9CQZ5, Q9DCJ5, G5E814, Q9ERS2, O35683, Q9CQ91, Q9CQY9, Q9CQ54, Q99LY9, P0DN34, O09111, Q9CQH3, Q3UIU2, Q9CPU2, Q9CQZ6, Q9D6J5, Q9CQC7, Q9CQJ8, Q9CR61, Q9DCS9, Q7TMF3, Q9Z1P6, Q8BK30
Ligands
SF4, FES, EHZ, FMN, ADP, NDP, ZN
Pockets
20 · best druggability 0.89

Structure

electron microscopy · 45 distinct chains · 44% helix, 4% strand (DSSP).

ChainMoleculeTypeResiduesSecondary structureUniProt
ANADH-ubiquinone oxidoreductase chain 3 (EC 1.6.5.3)protein9462% helix, 0% strandP03899
BNADH dehydrogenase [ubiquinone] iron-sulfur protein 7, mitochondrial (EC 1.6.5.3, 1.6.99.3)protein15537% helix, 8% strandQ9DC70
CNADH dehydrogenase [ubiquinone] iron-sulfur protein 3, mitochondrial (EC 1.6.5.3, 1.6.99.3)protein20620% helix, 20% strandQ9DCT2
DNADH dehydrogenase [ubiquinone] iron-sulfur protein 2, mitochondrial (EC 1.6.5.3, 1.6.99.3)protein42142% helix, 5% strandQ91WD5
ENADH dehydrogenase [ubiquinone] flavoprotein 2, mitochondrial (EC 1.6.5.3, 1.6.99.3)protein21233% helix, 7% strandQ9D6J6
FNADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial (EC 1.6.5.3, 1.6.99.3)protein42839% helix, 8% strandQ91YT0
GNADH-ubiquinone oxidoreductase 75 kda subunit, mitochondrial (EC 1.6.5.3, 1.6.99.3)protein68824% helix, 13% strandQ91VD9
HNADH-ubiquinone oxidoreductase chain 1 (EC 1.6.5.3)protein30659% helix, 0% strandP03888
INADH dehydrogenase [ubiquinone] iron-sulfur protein 8, mitochondrial (EC 1.6.5.3, 1.6.99.3)protein17824% helix, 10% strandQ8K3J1
JNADH-ubiquinone oxidoreductase chain 6 (EC 1.6.5.3)protein17160% helix, 0% strandP03925
KNADH-ubiquinone oxidoreductase chain 4L (EC 1.6.5.3)protein9871% helix, 0% strandP03903
LNADH-ubiquinone oxidoreductase chain 5 (EC 1.6.5.3)protein60666% helix, 2% strandP03921
MNADH-ubiquinone oxidoreductase chain 4 (EC 1.6.5.3)protein45963% helix, 1% strandP03911
NNADH-ubiquinone oxidoreductase chain 2 (EC 1.6.5.3)protein34466% helix, 1% strandP03893
ONADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 10, mitochondrialprotein32043% helix, 4% strandQ99LC3
PNADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 9, mitochondrialprotein29133% helix, 12% strandQ9DC69
QNADH dehydrogenase [ubiquinone] iron-sulfur protein 4, mitochondrialprotein12514% helix, 11% strandQ9CXZ1
RNADH dehydrogenase [ubiquinone] iron-sulfur protein 6, mitochondrialprotein9513% helix, 16% strandP52503
SNADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 2protein8329% helix, 14% strandQ9CQ75
TAcyl carrier protein, mitochondrialprotein7549% helix, 0% strandQ9CR21
UAcyl carrier protein, mitochondrialprotein8847% helix, 0% strandQ9CR21
VNADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 5protein11245% helix, 0% strandQ9CPP6
WNADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 6protein11444% helix, 1% strandQ9CQZ5
XNADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 8protein17140% helix, 1% strandQ9DCJ5
YNADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 11protein14071% helix, 0% strandG5E814
ZNADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 13protein13945% helix, 0% strandQ9ERS2
aNADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 1protein6745% helix, 0% strandO35683
bNADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 3protein8343% helix, 1% strandQ9CQ91
cNADH dehydrogenase [ubiquinone] 1 subunit C1, mitochondrialprotein4768% helix, 0% strandQ9CQY9
dNADH dehydrogenase [ubiquinone] 1 subunit C2protein11948% helix, 1% strandQ9CQ54
eNADH dehydrogenase [ubiquinone] iron-sulfur protein 5protein10445% helix, 1% strandQ99LY9
fNADH dehydrogenase [ubiquinone] 1 beta subcomplex subunit 1protein5145% helix, 0% strandP0DN34
gNADH dehydrogenase [ubiquinone] 1 beta subcomplex subunit 11, mitochondrialprotein10145% helix, 0% strandO09111
hNADH dehydrogenase [ubiquinone] 1 beta subcomplex subunit 5, mitochondrialprotein13752% helix, 1% strandQ9CQH3
iNADH dehydrogenase [ubiquinone] 1 beta subcomplex subunit 6protein10144% helix, 0% strandQ3UIU2
jNADH dehydrogenase [ubiquinone] 1 beta subcomplex subunit 2, mitochondrialprotein6030% helix, 2% strandQ9CPU2
kNADH dehydrogenase [ubiquinone] 1 beta subcomplex subunit 3protein7231% helix, 0% strandQ9CQZ6
lNADH dehydrogenase [ubiquinone] 1 beta subcomplex subunit 8, mitochondrialprotein15220% helix, 1% strandQ9D6J5
mNADH dehydrogenase [ubiquinone] 1 beta subcomplex subunit 4protein12452% helix, 0% strandQ9CQC7
nNADH dehydrogenase [ubiquinone] 1 beta subcomplex subunit 9protein17644% helix, 0% strandQ9CQJ8
oNADH dehydrogenase [ubiquinone] 1 beta subcomplex subunit 7protein10545% helix, 0% strandQ9CR61
pNADH dehydrogenase [ubiquinone] 1 beta subcomplex subunit 10protein17054% helix, 1% strandQ9DCS9
qNADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 12protein14417% helix, 6% strandQ7TMF3
rNADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 7protein999% helix, 0% strandQ9Z1P6
sNADH dehydrogenase [ubiquinone] flavoprotein 3, mitochondrialprotein4030% helix, 0% strandQ8BK30

Ligands and binding sites

  • SF4 · Iron/sulfur cluster · ligand · 6 copies · chains B, D, F, G, I
  • FES · Fe2/s2 (inorganic) cluster · ligand · 2 copies · chains E, F, G
  • EHZ · ~{S}-[2-[3-[[(2~{R})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] (3~{S})-3-oxidanyltetradecanethioate · ligand · 2 copies · chains T, W, L, U, n
  • FMN · Flavin mononucleotide · ligand · chains F
  • ADP · Adenosine-5'-diphosphate · ligand · chains O
  • NDP · Nadph dihydro-nicotinamide-adenine-dinucleotide phosphate · ligand · chains B, P
  • ZN · Zinc ion · metal · chains R

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
18360.890.92111empty
211470.880.89110empty
311480.870.88130NDP
410590.860.8797empty
59160.860.87105EHZ

Interfaces

195 interfaces between chains.

  • E–F · 3108 Ų buried · 40 hydrogen bonds · protein-protein
  • J–K · 2788 Ų buried · 17 hydrogen bonds · protein-protein
  • C–D · 2767 Ų buried · 29 hydrogen bonds · protein-protein
  • A–H · 2429 Ų buried · 8 hydrogen bonds · protein-protein
  • L–M · 2413 Ų buried · 18 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 12 disulfide, 12 modified, 2 covalent (disulfide, formylation, nonstandard, covalent ligand, acetylation, methylation).

Compared structures

  • 6G72 · Mouse mitochondrial complex I in the deactive state · the same entry in another collection · chain J against J, TM-score 1.00

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