MolNFT v1 · #90556 · protein

Crystal structure of a topoisomerase ATP inhibitor

4EMV · DNA topoisomerase IV, B subunit: “Crystal structure of a topoisomerase ATP inhibitor”. X-ray diffraction, 1 ligand (0R9), 1 pocket (best druggability 0.55). MolNFT v1 #90556 on GenesisL1: 3D structure, binding sites and pockets in…

PDB: 4EMV
Type: protein
Length: 196 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: DNA topoisomerase IV, B subunit
EC: 5.99.1.-
UniProt: G6TGY9
Ligands: 0R9
Pockets: 1 · best druggability 0.55

Structure

x-ray diffraction · 1 distinct chain · 33% helix, 30% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	DNA topoisomerase IV, B subunit (EC 5.99.1.-)	protein	196	33% helix, 30% strand	G6TGY9

Ligands and binding sites

0R9 · 5-{2-(ethylcarbamoyl)-4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl}pyridine-3-carboxylic acid · ligand · chains A

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

Pockets

1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	160	0.55	0.80	26	0R9

Compared structures

4EMV · Crystal structure of a topoisomerase ATP 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 G6TGY9
Elsewhere: RCSB PDB 4EMV · PDBe 4EMV · UniProt G6TGY9

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