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Bovine complex I in lipid nanodisc, active-apo

Analyse Bovine complex I in lipid nanodisc, active-apo in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB
7QSL
Type
protein
Length
8,287 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
7.1.1.2, 1.6.5.3, 1.6.99.3
UniProt
Q7JAS9, P42026, P23709, P17694, P04394, P25708, P15690, P03887, P42028, P03924, P03902, P03920, P03910, P03892, P34942, P34943, Q02375, P23934, Q02370, P52505, P23935, Q02366, P42029, Q8HXG6, Q95KV7, Q02377, Q02371, Q02376, Q02827, Q02379, Q02378, Q8HXG5, Q02380, Q02367, Q02374, Q02365, Q02372, P48305, Q02369, Q02368, Q02373, O97725, Q05752, P25712
Ligands
3PE, PC1, CDL, SF4, FES, EHZ, FMN, GTP, NDP, CHD, MYR, K, MG, ZN
Pockets
20 · best druggability 0.91

Structure

electron microscopy · 45 distinct chains · 53% helix, 8% strand (DSSP).

ChainMoleculeTypeResiduesSecondary structureUniProt
ANADH-ubiquinone oxidoreductase chain 3 (EC 7.1.1.2)protein11562% helix, 1% strandQ7JAS9
BNADH dehydrogenase [ubiquinone] iron-sulfur protein 7, mitochondrial (EC 7.1.1.2)protein15550% helix, 12% strandP42026
CNADH dehydrogenase [ubiquinone] iron-sulfur protein 3, mitochondrial (EC 7.1.1.2)protein20922% helix, 27% strandP23709
DNADH dehydrogenase [ubiquinone] iron-sulfur protein 2, mitochondrial (EC 7.1.1.2)protein43046% helix, 12% strandP17694
ENADH dehydrogenase [ubiquinone] flavoprotein 2, mitochondrial (EC 1.6.5.3, 1.6.99.3)protein21435% helix, 12% strandP04394
FNADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial (EC 1.6.5.3, 1.6.99.3)protein43247% helix, 14% strandP25708
GNADH-ubiquinone oxidoreductase 75 kda subunit, mitochondrial (EC 7.1.1.2)protein69933% helix, 18% strandP15690
HNADH-ubiquinone oxidoreductase chain 1protein31869% helix, 1% strandP03887
INADH dehydrogenase [ubiquinone] iron-sulfur protein 8, mitochondrial (EC 7.1.1.2)protein17635% helix, 17% strandP42028
JNADH-ubiquinone oxidoreductase chain 6 (EC 7.1.1.2)protein17570% helix, 4% strandP03924
KNADH-ubiquinone oxidoreductase chain 4L (EC 7.1.1.2)protein9884% helix, 2% strandP03902
LNADH-ubiquinone oxidoreductase chain 5 (EC 7.1.1.2)protein60673% helix, 5% strandP03920
MNADH-ubiquinone oxidoreductase chain 4 (EC 7.1.1.2)protein45976% helix, 2% strandP03910
NNADH-ubiquinone oxidoreductase chain 2 (EC 7.1.1.2)protein34778% helix, 2% strandP03892
ONADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 10, mitochondrialprotein32055% helix, 8% strandP34942
PNADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 9, mitochondrialprotein34241% helix, 15% strandP34943
QNADH dehydrogenase [ubiquinone] iron-sulfur protein 4, mitochondrialprotein12916% helix, 20% strandQ02375
RNADH dehydrogenase [ubiquinone] iron-sulfur protein 6, mitochondrialprotein9616% helix, 22% strandP23934
SNADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 2protein8740% helix, 24% strandQ02370
TAcyl carrier protein, mitochondrialprotein8552% helix, 0% strandP52505
UAcyl carrier protein, mitochondrialprotein8650% helix, 0% strandP52505
VNADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 5protein11555% helix, 0% strandP23935
WNADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 6protein11563% helix, 2% strandQ02366
XNADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 8protein17148% helix, 2% strandP42029
YNADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 11protein14079% helix, 0% strandQ8HXG6
ZNADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 13protein14159% helix, 2% strandQ95KV7
aNADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 1protein7066% helix, 0% strandQ02377
bNADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 3protein8354% helix, 2% strandQ02371
cNADH dehydrogenase [ubiquinone] 1 subunit C1, mitochondrialprotein4967% helix, 0% strandQ02376
dNADH dehydrogenase [ubiquinone] 1 subunit C2protein12058% helix, 1% strandQ02827
eNADH dehydrogenase [ubiquinone] iron-sulfur protein 5protein9965% helix, 0% strandQ02379
fNADH dehydrogenase [ubiquinone] 1 beta subcomplex subunit 1protein5751% helix, 0% strandQ02378
gNADH dehydrogenase [ubiquinone] 1 beta subcomplex subunit 11, mitochondrialprotein10055% helix, 1% strandQ8HXG5
hNADH dehydrogenase [ubiquinone] 1 beta subcomplex subunit 5, mitochondrialprotein13861% helix, 2% strandQ02380
iNADH dehydrogenase [ubiquinone] 1 beta subcomplex subunit 6protein12750% helix, 6% strandQ02367
jNADH dehydrogenase [ubiquinone] 1 beta subcomplex subunit 2, mitochondrialprotein6749% helix, 3% strandQ02374
kNADH dehydrogenase [ubiquinone] 1 beta subcomplex subunit 3protein8159% helix, 0% strandQ02365
lNADH dehydrogenase [ubiquinone] 1 beta subcomplex subunit 8, mitochondrialprotein15629% helix, 4% strandQ02372
mNADH dehydrogenase [ubiquinone] 1 beta subcomplex subunit 4protein12858% helix, 2% strandP48305
nNADH dehydrogenase [ubiquinone] 1 beta subcomplex subunit 9protein17256% helix, 0% strandQ02369
oNADH dehydrogenase [ubiquinone] 1 beta subcomplex subunit 7protein12258% helix, 1% strandQ02368
pNADH dehydrogenase [ubiquinone] 1 beta subcomplex subunit 10protein17366% helix, 2% strandQ02373
qNADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 12protein14525% helix, 12% strandO97725
rNADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 7protein9523% helix, 8% strandQ05752
sNADH dehydrogenase [ubiquinone] flavoprotein 3, mitochondrialprotein4536% helix, 2% strandP25712

Ligands and binding sites

  • 3PE · 1,2-diacyl-sn-glycero-3-phosphoethanolamine · ligand · 20 copies · chains A, J, b, N, e, H, D, I, Z, L, M, l, i, Y, O, d, m, P, r
  • PC1 · 1,2-diacyl-sn-glycero-3-phosphocholine · ligand · 10 copies · chains A, H, P, B, I, q, L, M, g, Y, J, Z, a, N, d, e, h, p, m
  • CDL · Cardiolipin · ligand · 8 copies · chains H, J, P, K, L, Y, M, h, N, O, X, d, f, c, g, i, p, I, a, q, r
  • 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
  • GTP · Guanosine-5'-triphosphate · ligand · chains O
  • NDP · Nadph dihydro-nicotinamide-adenine-dinucleotide phosphate · ligand · chains B, P
  • CHD · Cholic acid · ligand · chains L, i
  • MYR · Myristic acid · ligand · chains L, l, o
  • K · Potassium ion · metal · chains G
  • MG · Magnesium ion · metal · chains O
  • 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
110850.910.93133PC1
211480.900.92148empty
311850.880.90152NDP
411550.870.88113empty
511730.870.8894empty

Interfaces

202 interfaces between chains.

  • A–H · 3302 Ų buried · 14 hydrogen bonds · protein-protein
  • E–F · 3055 Ų buried · 34 hydrogen bonds · protein-protein
  • J–K · 2934 Ų buried · 17 hydrogen bonds · protein-protein
  • C–D · 2745 Ų buried · 44 hydrogen bonds · protein-protein
  • L–M · 2376 Ų buried · 12 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 12 modified, 7 disulfide, 2 covalent, 1 lipid (disulfide, formylation, nonstandard, covalent ligand, myristoylation, acetylation).

Compared structures

  • 7QSL · Bovine complex I in lipid nanodisc, Active-apo · the same entry in another collection · chain J against J, TM-score 1.00

Analyse

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