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Structure of SCPIF1 in complex with polydt and atpgs

Analyse Structure of SCPIF1 in complex with polydt and atpgs in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB
5O6D
Type
protein + DNA
Length
1,066 residues
Chains
4
Method
x-ray diffraction
Collection
MolNFT v1 / PDB
Contract
0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner
0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule
ATP-dependent DNA helicase PIF1; DNA (5'-D(P*TP*TP*TP*TP*TP*T)-3')
EC
3.6.4.12
UniProt
P07271
Ligands
AGS, MG
Pockets
16 · best druggability 0.78

Structure

x-ray diffraction · 2 distinct chains · 37% helix, 15% strand (DSSP).

ChainMoleculeTypeResiduesSecondary structureUniProt
A, BATP-dependent DNA helicase PIF1 (EC 3.6.4.12)protein52737% helix, 15% strandP07271
C, DDNA (5'-D(P*TP*TP*TP*TP*TP*T)-3')dna6——

Ligands and binding sites

  • AGS · Phosphothiophosphoric acid-adenylate ester · ligand · 2 copies · chains A, B
  • MG · Magnesium ion · metal · 2 copies · chains A, B

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

Pockets

16 pockets found on a 1 Å grid, 9 with a druggability of 0.5 or more.

PocketVolume (ų)DruggabilityBuriednessLining residuesInside
18220.780.8157empty
25470.710.8054empty
36930.690.7782AGS, MG
47000.680.7677AGS
51730.670.8728empty

Interfaces

6 interfaces between chains.

  • A–B · 1094 Ų buried · 4 hydrogen bonds · protein-protein
  • B–D · 1010 Ų buried · 9 hydrogen bonds · protein-nucleic
  • A–C · 942 Ų buried · 9 hydrogen bonds · protein-nucleic
  • B–C · 128 Ų buried · 2 hydrogen bonds · protein-nucleic
  • A–D · 116 Ų buried · 2 hydrogen bonds · protein-nucleic

Modifications

Observed in the structure: 1 covalent (covalent ligand).

Compared structures

  • 5O6D · Structure of ScPif1 in complex with polydT and ATPgS · the same entry in another collection · chain A against A, TM-score 1.00
  • P07271 · AlphaFold monomer V2.0 prediction for ATP-dependent DNA helicase PIF1 (P07271) · a predicted model of the same protein · chain A against A, TM-score 0.68

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