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Crystal structure of calicheamicin methyltransferase, CALS11

Analyse Crystal structure of calicheamicin methyltransferase, CALS11 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 4GF5
Type: protein
Length: 5,020 residues
Chains: 20
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: CALS11
UniProt: Q8KNF1
Ligands: SAH, SO4
Pockets: 20 · best druggability 0.88

Structure

x-ray diffraction · 1 distinct chain · 42% helix, 15% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, C, E, F, H, B, D, G, I, J, K, L, M, N, O, P, Q, R, S, T	CALS11	protein	251	42% helix, 15% strand	Q8KNF1

Ligands and binding sites

SAH · S-adenosyl-L-homocysteine · ligand · 20 copies · chains A, C, E, F, H, B, D, G, I, J, K, L, M, N, O, P, Q, R, S, T
SO4 · Sulfate ion · ion · 28 copies · chains A, C, E, F, H, B, D, G, I, J, K, L, M, N, O, P, Q, R, S, T

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

Pockets

20 pockets found on a 1 Å grid, 17 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	1020	0.88	0.89	144	SAH, SO4
2	990	0.88	0.89	133	SAH, SO4
3	1013	0.88	0.89	129	SAH, SO4
4	963	0.87	0.89	131	SAH, SO4
5	961	0.87	0.89	123	SAH, SO4

Interfaces

44 interfaces between chains.

A–J · 2733 Å² buried · 19 hydrogen bonds · protein-protein
N–T · 2731 Å² buried · 19 hydrogen bonds · protein-protein
E–D · 2721 Å² buried · 17 hydrogen bonds · protein-protein
L–P · 2718 Å² buried · 19 hydrogen bonds · protein-protein
F–I · 2716 Å² buried · 18 hydrogen bonds · protein-protein

Compared structures

4GF5 · Crystal Structure of Calicheamicin Methyltransferase, CalS11 · the same entry in another collection · chain L against L, 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 Q8KNF1
Elsewhere: RCSB PDB 4GF5 · PDBe 4GF5 · UniProt Q8KNF1

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