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PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z119990326

Analyse PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 7H1Q
Type: protein
Length: 194 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v2 / PDB Bank
Contract: 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
Owner: 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
Resolution: 1.411
Source: Zika virus
Molecule: Serine protease subunit NS2B; Serine protease NS3
EC: 3.4.21.91, 3.6.1.15, 3.6.4.13
UniProt: Q32ZE1
Ligands: A1AJO
Pockets: 1 · best druggability 0.43

Structure

x-ray diffraction · resolution 1.411 · 2 distinct chains · 4% helix, 47% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Serine protease subunit NS2B	protein	39	0% helix, 46% strand	Q32ZE1
B	Serine protease NS3 (EC 3.4.21.91, 3.6.1.15, 3.6.4.13)	protein	155	5% helix, 48% strand	Q32ZE1

Ligands and binding sites

A1AJO · 5-(thiophen-2-yl)-4H-1,2,4-triazol-3-amine · ligand · chains B
DMS · Dimethyl sulfoxide · additive · 3 copies · chains A, 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, 0 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	142	0.43	0.75	27	empty

Interfaces

1 interface between chains.

A–B · 2120 Å² buried · 29 hydrogen bonds · protein-protein

Analyse

Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
Every structure of UniProt Q32ZE1
Elsewhere: RCSB PDB 7H1Q · PDBe 7H1Q · UniProt Q32ZE1

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