MolNFT v1 · #71594 · protein

Crystal structure of rotavirus NSP4

3MIW · Non-structural glycoprotein 4: “Crystal structure of rotavirus NSP4”. X-ray diffraction, 7 pockets (best druggability 0.83). MolNFT v1 #71594 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 3MIW
Type: protein
Length: 432 residues
Chains: 10
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Non-structural glycoprotein 4
UniProt: Q82035
Pockets: 7 · best druggability 0.83

Structure

x-ray diffraction · 7 distinct chains · 86% helix, 0% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
B, E, F	Non-structural glycoprotein 4	protein	44	95% helix, 0% strand	Q82035
C	Non-structural glycoprotein 4	protein	46	85% helix, 0% strand	Q82035
G	Non-structural glycoprotein 4	protein	41	90% helix, 0% strand	Q82035
I, A	Non-structural glycoprotein 4	protein	43	88% helix, 0% strand	Q82035
D	Non-structural glycoprotein 4	protein	45	93% helix, 0% strand	Q82035
H	Non-structural glycoprotein 4	protein	40	63% helix, 0% strand	Q82035
J	Non-structural glycoprotein 4	protein	42	88% helix, 0% strand	Q82035

Ligands and binding sites

EDO · 1,2-ethanediol · additive · 27 copies · chains B, C, E, G, A, D, F, H, J

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

Pockets

7 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	319	0.83	0.93	51	empty
2	171	0.72	0.89	27	empty
3	302	0.69	0.83	35	empty
4	130	0.60	0.84	20	empty
5	168	0.48	0.76	22	empty

Interfaces

23 interfaces between chains.

B–C · 1244 Å² buried · 11 hydrogen bonds · protein-protein
B–I · 1157 Å² buried · 15 hydrogen bonds · protein-protein
A–D · 1118 Å² buried · 6 hydrogen bonds · protein-protein
F–H · 1087 Å² buried · 10 hydrogen bonds · protein-protein
H–J · 1069 Å² buried · 5 hydrogen bonds · protein-protein

Compared structures

3MIW · Crystal Structure of Rotavirus NSP4 · the same entry in another collection · chain B against B, 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 Q82035
Elsewhere: RCSB PDB 3MIW · PDBe 3MIW · UniProt Q82035

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