MolNFT v1 · #183854 · protein

Crystal structure of unlinked NS2B-NS3 protease from zika virus in complex with inhibitor mi-2231

7O55 · Serine protease subunit NS2B: “Crystal structure of unlinked NS2B-NS3 protease from zika virus in complex with inhibitor mi-2231”. X-ray diffraction, 1 pocket (best druggability 0.40). MolNFT v1 #183854 on GenesisL1: 3D structure…

PDB: 7O55
Type: protein
Length: 198 residues
Chains: 3
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Serine protease subunit NS2B; Serine protease NS3; Inhibitor mi-2231
EC: 3.4.21.91, 3.6.1.15, 3.6.4.13
UniProt: Q32ZE1
Pockets: 1 · best druggability 0.40

Structure

x-ray diffraction · 3 distinct chains · 4% helix, 45% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Serine protease subunit NS2B	protein	38	0% helix, 47% strand	Q32ZE1
B	Serine protease NS3 (EC 3.4.21.91, 3.6.1.15, 3.6.4.13)	protein	154	5% helix, 46% strand	Q32ZE1
C	Inhibitor mi-2231	protein	6	0% helix, 0% strand	—

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	143	0.40	0.74	23	empty

Interfaces

3 interfaces between chains.

A–B · 1976 Å² buried · 32 hydrogen bonds · protein-protein
B–C · 359 Å² buried · 9 hydrogen bonds · protein-protein
A–C · 110 Å² buried · 4 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 2 modified, 1 d-amino (nonstandard, D-amino acid).

Compared structures

7O55 · Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor… · the same entry in another collection · chain A against A, TM-score 1.00

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 7O55 · PDBe 7O55 · UniProt Q32ZE1

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