MolNFT v1 · #109395 · protein

Discovery of cytotoxic dolastatin 10 analogs with N-terminal modifications

4X1I · Tubulin alpha chain: “Discovery of cytotoxic dolastatin 10 analogs with N-terminal modifications”. X-ray diffraction, 5 ligands (GTP, GDP, LOC), 20 pockets (best druggability 0.84). MolNFT v1 #109395 on GenesisL1: 3D structure…

PDB: 4X1I
Type: protein
Length: 1,840 residues
Chains: 5
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Tubulin alpha chain; Tubulin beta chain; Stathmin-4
UniProt: D0VWZ0, D0VWY9, P63043
Ligands: GTP, GDP, LOC, 3WD, MG
Pockets: 20 · best druggability 0.84

Structure

x-ray diffraction · 5 distinct chains · 48% helix, 17% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Tubulin alpha chain	protein	429	43% helix, 18% strand	D0VWZ0
B	Tubulin beta chain	protein	428	47% helix, 18% strand	D0VWY9
C	Tubulin alpha chain	protein	430	45% helix, 17% strand	D0VWZ0
D	Tubulin beta chain	protein	430	49% helix, 18% strand	D0VWY9
E	Stathmin-4	protein	123	76% helix, 8% strand	P63043

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
LOC · N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[d]heptalen-7-yl]ethanamide · ligand · 2 copies · chains A, B, C, D
3WD · 2-methyl-L-alanyl-N-[(3R,4S,5S)-3-methoxy-1-{(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-{[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino}propyl]pyrrolidin-1-yl}-5-methyl-1-oxoheptan-4-yl]-N-methyl-L-valinamide · ligand · 2 copies · chains B, C, D
MG · Magnesium ion · metal · 2 copies · chains A, B, C, D

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	806	0.84	0.87	88	GTP, MG, LOC
2	897	0.83	0.85	88	GTP, MG, LOC
3	1001	0.81	0.83	110	GDP, 3WD
4	486	0.74	0.83	56	empty
5	474	0.68	0.79	42	empty

Interfaces

7 interfaces between chains.

A–E · 1614 Å² buried · 26 hydrogen bonds · protein-protein
A–B · 1384 Å² buried · 16 hydrogen bonds · protein-protein
C–D · 1334 Å² buried · 18 hydrogen bonds · protein-protein
B–C · 873 Å² buried · 13 hydrogen bonds · protein-protein
C–E · 766 Å² buried · 6 hydrogen bonds · protein-protein

Compared structures

4X1I · Discovery of cytotoxic Dolastatin 10 analogs with N-terminal modifications · the same entry in another collection · chain B against B, 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 D0VWZ0
Every structure of UniProt D0VWY9
Every structure of UniProt P63043
Elsewhere: RCSB PDB 4X1I · PDBe 4X1I · UniProt D0VWZ0 · UniProt D0VWY9 · UniProt P63043

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