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PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z235449082

Analyse PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 5RHQ
Type: protein
Length: 435 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v2 / PDB Bank
Contract: 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
Owner: 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
Resolution: 1.49
Source: Zika virus
Molecule: NS3 Helicase
EC: 3.4.21.91, 3.6.1.15, 3.6.4.13
UniProt: Q32ZE1
Ligands: JFS, PO4
Pockets: 3 · best druggability 0.80

Structure

x-ray diffraction · resolution 1.49 · 1 distinct chain · 33% helix, 19% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	NS3 Helicase (EC 3.4.21.91, 3.6.1.15, 3.6.4.13)	protein	435	33% helix, 19% strand	Q32ZE1

Ligands and binding sites

JFS · [4-(1H-benzimidazol-1-yl)phenyl]methanol · ligand · chains A
PO4 · Phosphate ion · ion · 2 copies · chains A
EDO · 1,2-ethanediol · additive · chains A
MPD · (4S)-2-methyl-2,4-pentanediol · additive · chains A

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

Pockets

3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	1079	0.80	0.81	91	EDO, PO4, MPD
2	185	0.56	0.81	35	PO4
3	67	0.33	0.76	16	empty

Compared structures

5RHQ · Pandda analysis group deposition -- crystal structure of zika virus NS3 helicase in… · the same entry in another collection · chain A against A, TM-score 1.00

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Every structure of UniProt Q32ZE1
Elsewhere: RCSB PDB 5RHQ · PDBe 5RHQ · UniProt Q32ZE1

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