MolNFT v1 · #113296 · protein

Crystal structure of trypanosoma brucei SCP2-thiolase like protein (tbslp) in complex with malonyl-CoA.

5AB7: “Crystal structure of trypanosoma brucei SCP2-thiolase like protein (tbslp) in complex with malonyl-CoA.”. X-ray diffraction, 2 ligands (MLC, SO4), 20 pockets (best druggability 0.82). MolNFT v1 #113296 on GenesisL1: 3D structure…

PDB: 5AB7
Type: protein
Length: 2,356 residues
Chains: 6
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: SCP2-thiolase like protein
UniProt: C9ZUV7
Ligands: MLC, SO4
Pockets: 20 · best druggability 0.82

Structure

x-ray diffraction · 5 distinct chains · 42% helix, 19% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, E	SCP2-thiolase like protein	protein	392	42% helix, 19% strand	C9ZUV7
B	SCP2-thiolase like protein	protein	392	42% helix, 19% strand	C9ZUV7
C	SCP2-thiolase like protein	protein	393	42% helix, 19% strand	C9ZUV7
D	SCP2-thiolase like protein	protein	396	42% helix, 19% strand	C9ZUV7
F	SCP2-thiolase like protein	protein	391	41% helix, 19% strand	C9ZUV7

Ligands and binding sites

MLC · Malonyl-coenzyme A · ligand · 6 copies · chains A, B, C, D, E, F
SO4 · Sulfate ion · ion · 14 copies · chains A, B, C, D, E, F

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

Pockets

20 pockets found on a 1 Å grid, 15 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	1040	0.82	0.83	128	empty
2	1193	0.80	0.82	102	empty
3	428	0.75	0.85	36	empty
4	422	0.75	0.85	41	empty
5	448	0.75	0.84	41	empty

Interfaces

5 interfaces between chains.

C–D · 2001 Å² buried · 29 hydrogen bonds · protein-protein
A–B · 1922 Å² buried · 28 hydrogen bonds · protein-protein
E–F · 1896 Å² buried · 26 hydrogen bonds · protein-protein
A–F · 983 Å² buried · 8 hydrogen bonds · protein-protein
B–D · 768 Å² buried · 12 hydrogen bonds · protein-protein

Compared structures

5AB7 · Crystal structure of Trypanosoma brucei SCP2-thiolase like protein (TbSLP) in complex… · 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 C9ZUV7
Elsewhere: RCSB PDB 5AB7 · PDBe 5AB7 · UniProt C9ZUV7

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