MolNFT v1 · #186759 · protein

Crystal structure of friedel-crafts alkylating enzyme cylk from cylindospermum licheniforme with bromide

7ROO: “Crystal structure of friedel-crafts alkylating enzyme cylk from cylindospermum licheniforme with bromide”. X-ray diffraction, 4 ligands (CA, MG, NA), 7 pockets (best druggability 0.84). MolNFT v1 #186759 on GenesisL1: 3D structure…

PDB: 7ROO
Type: protein
Length: 645 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Cylk
UniProt: A0A1Y0K711
Ligands: CA, MG, NA, BR
Pockets: 7 · best druggability 0.84

Structure

x-ray diffraction · 1 distinct chain · 9% helix, 41% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Cylk	protein	645	9% helix, 41% strand	A0A1Y0K711

Ligands and binding sites

CA · Calcium ion · metal · 10 copies · chains A
MG · Magnesium ion · metal · 2 copies · chains A
NA · Sodium ion · metal · chains A
BR · Bromide ion · ion · 4 copies · chains A
EDO · 1,2-ethanediol · additive · 7 copies · chains A

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

Pockets

7 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	1094	0.84	0.84	84	BR
2	390	0.66	0.80	43	MG
3	94	0.48	0.81	19	EDO
4	121	0.42	0.76	19	empty
5	111	0.36	0.74	19	EDO

Compared structures

7ROO · Crystal structure of Friedel-Crafts alkylating enzyme CylK from Cylindospermum… · 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 A0A1Y0K711
Elsewhere: RCSB PDB 7ROO · PDBe 7ROO · UniProt A0A1Y0K711

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