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MolNFT v1 · #127433 · protein

Complex between the leucine zipper (lz, residues 490-567) and centrosomin-motif 2 (CM2) domains of drosophila melanogaster centrosomin (cnn)

5MWE: “Complex between the leucine zipper (lz, residues 490-567) and centrosomin-motif 2 (CM2) domains of drosophila…”. X-ray diffraction, 2 ligands (TCE, ZN), 1 pocket (best druggability 0.53). MolNFT v1 #127433 on GenesisL1: 3D…

PDB
5MWE
Type
protein
Length
174 residues
Chains
4
Method
x-ray diffraction
Collection
MolNFT v1 / PDB
Contract
0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner
0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule
Centrosomin
UniProt
P54623
Ligands
TCE, ZN
Pockets
1 · best druggability 0.53

Structure

x-ray diffraction · 3 distinct chains · 92% helix, 0% strand (DSSP).

ChainMoleculeTypeResiduesSecondary structureUniProt
ACentrosominprotein5995% helix, 0% strandP54623
C, DCentrosominprotein2781% helix, 0% strandP54623
BCentrosominprotein6193% helix, 0% strandP54623

Ligands and binding sites

  • TCE · 3,3',3''-phosphanetriyltripropanoic acid · ligand · chains A, C, B
  • ZN · Zinc ion · metal · chains A, B
  • EDO · 1,2-ethanediol · additive · 2 copies · chains A, C, D, B

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

Pockets

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

PocketVolume (ų)DruggabilityBuriednessLining residuesInside
12030.530.7719TCE

Interfaces

6 interfaces between chains.

  • A–B · 892 Ų buried · 9 hydrogen bonds · protein-protein
  • C–D · 493 Ų buried · 0 hydrogen bonds · protein-protein
  • A–D · 390 Ų buried · 0 hydrogen bonds · protein-protein
  • C–B · 386 Ų buried · 0 hydrogen bonds · protein-protein
  • A–C · 380 Ų buried · 5 hydrogen bonds · protein-protein

Compared structures

  • 5MWE · Complex between the Leucine Zipper (LZ, residues 490-567) and Centrosomin-motif 2 (CM2)… · the same entry in another collection · chain B against B, TM-score 1.00
  • P54623 · AlphaFold monomer V2.0 prediction for centrosomin (P54623) · a predicted model of the same protein · chain A against A, TM-score 0.88

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