MolNFT v1 · #144391 · protein

Tubulin-RB3_SLD-ttl in complex with heterocyclic pyrimidine compound 8B

6BS2 · Tubulin alpha-1B chain: “Tubulin-RB3_SLD-ttl in complex with heterocyclic pyrimidine compound 8B”. X-ray diffraction, 6 ligands (GTP, GDP, E9Y), 20 pockets (best druggability 0.85). MolNFT v1 #144391 on GenesisL1: 3D structure…

PDB: 6BS2
Type: protein
Length: 2,178 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, GDP, E9Y, ACP, MG, CA
Pockets: 20 · best druggability 0.85

Structure

x-ray diffraction · 6 distinct chains · 47% helix, 18% 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	49% helix, 19% strand	A0A287AGU7
C	Tubulin alpha-1B chain	protein	440	47% helix, 18% strand	Q2XVP4
D	Tubulin beta-2B chain	protein	421	49% helix, 19% strand	A0A287AGU7
E	Stathmin-4	protein	121	76% helix, 14% strand	P63043
F	Tubulin tyrosine ligase	protein	332	31% helix, 20% strand	E1BQ43

Ligands and binding sites

GTP · Guanosine-5'-triphosphate · ligand · 2 copies · chains A, B, C, D
GDP · Guanosine-5'-diphosphate · ligand · 2 copies · chains B, D
E9Y · 1-(3,6-dimethyl[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-6-methoxy-1,2,3,4-tetrahydroquinoline · ligand · 2 copies · chains A, B, C, D
ACP · Phosphomethylphosphonic acid adenylate ester · ligand · chains F
MG · Magnesium ion · metal · 4 copies · chains A, B, C, D, F
CA · Calcium ion · metal · 2 copies · chains A, C
MES · 2-(N-morpholino)-ethanesulfonic acid · additive · 3 copies · chains A, B, C

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

Pockets

20 pockets found on a 1 Å grid, 16 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	948	0.85	0.87	118	GTP, MG, E9Y
2	803	0.84	0.87	96	GTP, MG, E9Y
3	636	0.81	0.86	82	GDP, MG
4	329	0.73	0.85	45	empty
5	797	0.71	0.77	63	empty

Interfaces

9 interfaces between chains.

A–E · 1616 Å² buried · 25 hydrogen bonds · protein-protein
C–D · 1465 Å² buried · 14 hydrogen bonds · protein-protein
A–B · 1418 Å² buried · 10 hydrogen bonds · protein-protein
B–C · 908 Å² buried · 13 hydrogen bonds · protein-protein
C–E · 819 Å² buried · 8 hydrogen bonds · protein-protein

Compared structures

6BS2 · Tubulin-RB3_SLD-TTL in complex with heterocyclic pyrimidine compound 8b · 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 Q2XVP4
Every structure of UniProt A0A287AGU7
Every structure of UniProt P63043
Every structure of UniProt E1BQ43
Elsewhere: RCSB PDB 6BS2 · PDBe 6BS2 · UniProt Q2XVP4 · UniProt A0A287AGU7 · UniProt P63043 · UniProt E1BQ43

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