Research workbench

Tubulin-RB3_SLD-ttl in complex with compound 5K

Analyse Tubulin-RB3_SLD-ttl in complex with compound 5K in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 7LZ7
Type: protein
Length: 2,174 residues
Chains: 6
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Tubulin alpha-1B chain; Tubulin beta-2B chain; Stathmin-4; Tubulin tyrosine ligase
UniProt: Q2XVP4, A0A287AGU7, P63043, E1BQ43
Ligands: GTP, YJ7, GDP, ACP, MG, CA
Pockets: 20 · best druggability 0.84

Structure

x-ray diffraction · 6 distinct chains · 47% helix, 19% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Tubulin alpha-1B chain	protein	437	46% helix, 18% strand	Q2XVP4
B	Tubulin beta-2B chain	protein	427	48% helix, 20% strand	A0A287AGU7
C	Tubulin alpha-1B chain	protein	440	46% helix, 17% strand	Q2XVP4
D	Tubulin beta-2B chain	protein	421	49% helix, 20% strand	A0A287AGU7
E	Stathmin-4	protein	121	77% helix, 13% strand	P63043
F	Tubulin tyrosine ligase	protein	328	32% helix, 22% strand	E1BQ43

Ligands and binding sites

GTP · Guanosine-5'-triphosphate · ligand · 3 copies · chains A, B, C, D
YJ7 · 4-(3,6-dimethyl[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one · ligand · 2 copies · chains A, B, C, D
GDP · Guanosine-5'-diphosphate · ligand · chains B
ACP · Phosphomethylphosphonic acid adenylate ester · ligand · chains F
MG · Magnesium ion · metal · 5 copies · chains A, B, C, D, F
CA · Calcium ion · metal · 2 copies · chains A, C
MES · 2-(N-morpholino)-ethanesulfonic acid · additive · 2 copies · chains A, B

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

Pockets

20 pockets found on a 1 Å grid, 14 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	1126	0.84	0.85	141	GTP, MG, YJ7
2	1053	0.83	0.85	123	GTP, MG, YJ7
3	1138	0.82	0.83	112	GDP, MG
4	222	0.73	0.89	45	empty
5	854	0.72	0.77	64	empty

Interfaces

9 interfaces between chains.

A–E · 1606 Å² buried · 21 hydrogen bonds · protein-protein
C–D · 1498 Å² buried · 17 hydrogen bonds · protein-protein
A–B · 1367 Å² buried · 11 hydrogen bonds · protein-protein
B–C · 890 Å² buried · 13 hydrogen bonds · protein-protein
C–E · 825 Å² buried · 7 hydrogen bonds · protein-protein

Compared structures

7LZ7 · Tubulin-RB3_SLD-TTL in complex with compound 5k · the same entry in another collection · chain F against F, 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 Q2XVP4
Every structure of UniProt A0A287AGU7
Every structure of UniProt P63043
Every structure of UniProt E1BQ43
Elsewhere: RCSB PDB 7LZ7 · PDBe 7LZ7 · UniProt Q2XVP4 · UniProt A0A287AGU7 · UniProt P63043 · UniProt E1BQ43

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