MolNFT v1 · #79856 · protein

Crystal structure of a putative 3-oxoacyl-(acyl-carrier-protein) reductase from sinorhizobium meliloti

3TFO: “Crystal structure of a putative 3-oxoacyl-(acyl-carrier-protein) reductase from sinorhizobium meliloti”. X-ray diffraction, 1 ligand (SO4), 8 pockets (best druggability 0.83). MolNFT v1 #79856 on GenesisL1: 3D structure, binding…

PDB: 3TFO
Type: protein
Length: 865 residues
Chains: 4
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Putative 3-oxoacyl-(acyl-carrier-protein) reductase
UniProt: Q92XI4
Ligands: SO4
Pockets: 8 · best druggability 0.83

Structure

x-ray diffraction · 4 distinct chains · 50% helix, 21% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Putative 3-oxoacyl-(acyl-carrier-protein) reductase	protein	216	50% helix, 20% strand	Q92XI4
B	Putative 3-oxoacyl-(acyl-carrier-protein) reductase	protein	215	50% helix, 20% strand	Q92XI4
C	Putative 3-oxoacyl-(acyl-carrier-protein) reductase	protein	216	51% helix, 20% strand	Q92XI4
D	Putative 3-oxoacyl-(acyl-carrier-protein) reductase	protein	218	49% helix, 21% strand	Q92XI4

Ligands and binding sites

SO4 · Sulfate ion · ion · 11 copies · chains A, B, D, C
HEZ · Hexane-1,6-diol · additive · 2 copies · chains A, B, C, D

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

Pockets

8 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	953	0.83	0.84	95	SO4
2	76	0.70	0.95	20	HEZ
3	95	0.64	0.89	23	HEZ
4	269	0.52	0.75	48	empty
5	92	0.46	0.80	22	empty

Interfaces

5 interfaces between chains.

A–C · 1575 Å² buried · 15 hydrogen bonds · protein-protein
B–D · 1566 Å² buried · 14 hydrogen bonds · protein-protein
C–D · 1179 Å² buried · 23 hydrogen bonds · protein-protein
A–B · 1032 Å² buried · 21 hydrogen bonds · protein-protein
B–C · 39 Å² buried · 0 hydrogen bonds · protein-protein

Compared structures

3TFO · Crystal structure of a putative 3-oxoacyl-(acyl-carrier-protein) reductase from… · 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 Q92XI4
Elsewhere: RCSB PDB 3TFO · PDBe 3TFO · UniProt Q92XI4

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