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MolNFT v1 · #12452 · protein

E. COLI alkaline phosphatase mutant (D153GD330N)

1KH7: “E. COLI alkaline phosphatase mutant (D153GD330N)”. X-ray diffraction, 3 ligands (ZN, MG, SO4), 3 pockets (best druggability 0.79). MolNFT v1 #12452 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB
1KH7
Type
protein
Length
888 residues
Chains
2
Method
x-ray diffraction
Collection
MolNFT v1 / PDB
Contract
0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner
0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule
Alkaline phosphatase
EC
3.1.3.1
UniProt
P00634
Ligands
ZN, MG, SO4
Pockets
3 · best druggability 0.79

Structure

x-ray diffraction · 1 distinct chain · 30% helix, 21% strand (DSSP).

ChainMoleculeTypeResiduesSecondary structureUniProt
A, BAlkaline phosphatase (EC 3.1.3.1)protein44430% helix, 21% strandP00634

Ligands and binding sites

  • ZN · Zinc ion · metal · 4 copies · chains A, B
  • MG · Magnesium ion · metal · 2 copies · chains A, B
  • SO4 · Sulfate ion · ion · 2 copies · chains A, B

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

Pockets

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

PocketVolume (ų)DruggabilityBuriednessLining residuesInside
11060.790.9826empty
21680.470.7629MG, SO4
31920.460.7532ZN, MG, SO4

Interfaces

1 interface between chains.

  • A–B · 3969 Ų buried · 70 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 4 disulfide (disulfide).

Compared structures

  • 1KH7 · E. COLI alkaline phosphatase mutant (D153GD330N) · the same entry in another collection · chain A against A, TM-score 1.00
  • P00634 · AlphaFold monomer V2.0 prediction for alkaline phosphatase (P00634) · a predicted model of the same protein · chain A against A, TM-score 1.00

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