MolNFT v1 · #110297 · protein

Determining the molecular basis for starter unit selection during daunorubicin biosynthesis

4XSB · Daunorubicin-doxorubicin polyketide synthase: “Determining the molecular basis for starter unit selection during daunorubicin biosynthesis”. X-ray diffraction, 6 pockets (best druggability 0.76). MolNFT v1 #110297 on GenesisL1: 3D…

PDB: 4XSB
Type: protein
Length: 685 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Daunorubicin-doxorubicin polyketide synthase
EC: 2.3.1.-
UniProt: Q54816
Pockets: 6 · best druggability 0.76

Structure

x-ray diffraction · 2 distinct chains · 40% helix, 23% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Daunorubicin-doxorubicin polyketide synthase (EC 2.3.1.-)	protein	341	40% helix, 23% strand	Q54816
B	Daunorubicin-doxorubicin polyketide synthase (EC 2.3.1.-)	protein	344	40% helix, 23% strand	Q54816

Pockets

6 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	234	0.76	0.90	46	empty
2	340	0.69	0.83	32	empty
3	340	0.69	0.82	33	empty
4	51	0.30	0.76	14	empty
5	71	0.28	0.73	19	empty

Interfaces

1 interface between chains.

A–B · 2870 Å² buried · 25 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 2 modified (nonstandard).

Compared structures

4XSB · Determining the Molecular Basis for Starter Unit Selection During Daunorubicin… · 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 Q54816
Elsewhere: RCSB PDB 4XSB · PDBe 4XSB · UniProt Q54816

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