MolNFT v1 · #179903 · protein

Wild-type epi-isozizaene synthase: complex with 3 MG2+ and neridronate

7KJF: “Wild-type epi-isozizaene synthase: complex with 3 MG2+ and neridronate”. X-ray diffraction, 3 ligands (NRD, MG, SO4), 4 pockets (best druggability 0.81). MolNFT v1 #179903 on GenesisL1: 3D structure, binding sites and pockets in…

PDB: 7KJF
Type: protein
Length: 340 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Epi-isozizaene synthase
EC: 4.2.3.37
UniProt: A0A6M9XZI2
Ligands: NRD, MG, SO4
Pockets: 4 · best druggability 0.81

Structure

x-ray diffraction · 1 distinct chain · 75% helix, 0% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Epi-isozizaene synthase (EC 4.2.3.37)	protein	340	75% helix, 0% strand	A0A6M9XZI2

Ligands and binding sites

NRD · (6-azanyl-1-oxidanyl-1-phosphono-hexyl)phosphonic acid · ligand · chains A
MG · Magnesium ion · metal · 3 copies · chains A
SO4 · Sulfate ion · ion · chains A
GOL · Glycerol · additive · 4 copies · chains A

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	164	0.81	0.97	26	MG, NRD
2	78	0.44	0.81	15	GOL
3	55	0.38	0.80	11	SO4
4	82	0.33	0.74	16	empty

Compared structures

7KJF · Wild-type epi-isozizaene synthase: complex with 3 Mg2+ and neridronate · 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 A0A6M9XZI2
Elsewhere: RCSB PDB 7KJF · PDBe 7KJF · UniProt A0A6M9XZI2

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