MolNFT v1 · #176095 · protein

Pra in complex with tubulin

7DBC · Tubulin alpha-1B chain: “Pra in complex with tubulin”. X-ray diffraction, 6 ligands (GTP, H1C, GDP), 20 pockets (best druggability 0.85). MolNFT v1 #176095 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 7DBC
Type: protein
Length: 2,187 residues
Chains: 6
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Tubulin alpha-1B chain; Tubulin beta chain; Stathmin-4; Tubulin tyrosine ligase
UniProt: Q2XVP4, A0A287AGU7, P63042, E1BQ43
Ligands: GTP, H1C, GDP, ACP, MG, CA
Pockets: 20 · best druggability 0.85

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	438	47% helix, 19% strand	Q2XVP4
B	Tubulin beta chain	protein	426	48% helix, 19% strand	A0A287AGU7
C	Tubulin alpha-1B chain	protein	441	46% helix, 17% strand	Q2XVP4
D	Tubulin beta chain	protein	421	48% helix, 19% strand	A0A287AGU7
E	Stathmin-4	protein	123	78% helix, 13% strand	P63042
F	Tubulin tyrosine ligase	protein	338	34% helix, 22% strand	E1BQ43

Ligands and binding sites

GTP · Guanosine-5'-triphosphate · ligand · 3 copies · chains A, B, C, D
H1C · methyl ~{N}-(5-butyl-1~{H}-benzimidazol-2-yl)carbamate · ligand · chains A, B
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 · 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	636	0.85	0.90	89	GTP, MG, H1C
2	1151	0.82	0.83	123	MG, GDP
3	1060	0.80	0.81	123	GTP, MG
4	148	0.76	0.94	30	empty
5	719	0.74	0.80	61	empty

Interfaces

9 interfaces between chains.

A–E · 1608 Å² buried · 25 hydrogen bonds · protein-protein
A–B · 1517 Å² buried · 16 hydrogen bonds · protein-protein
C–D · 1437 Å² buried · 15 hydrogen bonds · protein-protein
B–C · 882 Å² buried · 12 hydrogen bonds · protein-protein
A–F · 823 Å² buried · 12 hydrogen bonds · protein-protein

Compared structures

7DBC · PRA in complex with tubulin · the same entry in another collection · chain C against C, TM-score 1.00
P63042 · AlphaFold monomer V2.0 prediction for stathmin-4 (P63042) · a predicted model of the same protein · chain E against A, TM-score 0.76

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 P63042
Every structure of UniProt E1BQ43
Elsewhere: RCSB PDB 7DBC · PDBe 7DBC · UniProt Q2XVP4 · UniProt A0A287AGU7 · UniProt P63042 · UniProt E1BQ43

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