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MolNFT v1 · #145818 · protein

The arsenate respiratory reductase (arr) complex from shewanella sp. ana-3

6CZ7 · Arra: “The arsenate respiratory reductase (arr) complex from shewanella sp. ana-3”. X-ray diffraction, 3 ligands (SF4, MGD, MO), 12 pockets (best druggability 0.87). MolNFT v1 #145818 on GenesisL1: 3D structure, binding sites and…

PDB
6CZ7
Type
protein
Length
2,089 residues
Chains
4
Method
x-ray diffraction
Collection
MolNFT v1 / PDB
Contract
0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner
0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule
Arra; 4FE-4S ferredoxin, iron-sulfur binding domain protein
UniProt
Q7WTU0, Q7WTT9
Ligands
SF4, MGD, MO
Pockets
12 · best druggability 0.87

Structure

x-ray diffraction · 3 distinct chains · 33% helix, 19% strand (DSSP).

ChainMoleculeTypeResiduesSecondary structureUniProt
AArraprotein81434% helix, 19% strandQ7WTU0
B, D4FE-4S ferredoxin, iron-sulfur binding domain proteinprotein23426% helix, 18% strandQ7WTT9
CArraprotein80733% helix, 19% strandQ7WTU0

Ligands and binding sites

  • SF4 · Iron/sulfur cluster · ligand · 10 copies · chains A, B, C, D
  • MGD · 2-amino-5,6-dimercapto-7-methyl-3,7,8A,9-tetrahydro-8-oxa-1,3,9,10-tetraaza-anthracen-4-one guanosine dinucleotide · ligand · 4 copies · chains A, C
  • MO · Molybdenum atom · metal · 2 copies · chains A, C
  • FMT · Formic acid · additive · 8 copies · chains A, B, C, D
  • PG5 · 1-methoxy-2-[2-(2-methoxy-ethoxy]-ethane · additive · 2 copies · chains A, B, C, D
  • PEG · Di(hydroxyethyl)ether · additive · chains D

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

Pockets

12 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.

PocketVolume (ų)DruggabilityBuriednessLining residuesInside
14460.870.9576MGD, MO
24480.870.9572MGD, MO
310620.840.85122empty
46820.680.7761empty
56370.680.7758empty

Interfaces

5 interfaces between chains.

  • A–B · 3350 Ų buried · 55 hydrogen bonds · protein-protein
  • C–D · 3246 Ų buried · 51 hydrogen bonds · protein-protein
  • A–C · 342 Ų buried · 3 hydrogen bonds · protein-protein
  • B–C · 223 Ų buried · 2 hydrogen bonds · protein-protein
  • A–D · 67 Ų buried · 2 hydrogen bonds · protein-protein

Compared structures

  • 6CZ7 · The arsenate respiratory reductase (Arr) complex from Shewanella sp. ANA-3 · the same entry in another collection · chain A against A, TM-score 1.00

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