UniProt B1Q2B6

3,5,7-trioxododecanoyl-CoA synthase (B1Q2B6)

3,5,7-trioxododecanoyl-CoA synthase (UniProt B1Q2B6), EC 2.3.1.206, 4.4.1.-: 4 experimental structures and 1 predicted model on GenesisL1, 2 ligands bound, 27 pockets. Binding sites, druggability and experiment against prediction…

UniProt: B1Q2B6
Protein: 3,5,7-trioxododecanoyl-CoA synthase
EC: 2.3.1.206, 4.4.1.-
Experimental structures: 4
Predicted models: 1
Ligands: 2
Pockets: 27 · 3 records with a druggable one

Structures

5 records of B1Q2B6 in the MolNFT archive: 4 experimental, 1 predicted.

Entry	Title	Method	Chains	Ligands	Pockets
6GW3	Structure of TKS from Cannabis sativa in complex with CoA	x-ray diffraction	A, B, C, D	COA	12 (best 0.79)
6GW3	Structure of tks from cannabis sativa in complex with CoA	x-ray diffraction	A, B, C, D	COA	—
7W6G	TKS-L190G mutant from Cannabis sativa in complex with lauroyl-CoA	x-ray diffraction	A, B, C, D	8I9	13 (best 0.79)
7W6G	Tks-L190G mutant from cannabis sativa in complex with lauroyl-CoA	x-ray diffraction	A, B, C, D	8I9	—
B1Q2B6	AlphaFold monomer V2.0 prediction for 3,5,7-trioxododecanoyl-CoA synthase (B1Q2B6)	predicted	A	—	2 (best 0.67)

Ligands

8I9 · ~{S}-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] tridecanethioate · in 2 records
COA · Coenzyme A · in 2 records

Experiment against prediction

7W6G chain C against the predicted model B1Q2B6: TM-score 1.00, RMSD 0.41 Å
7W6G chain C against the predicted model B1Q2B6: TM-score 1.00, RMSD 0.41 Å
7W6G chain D against the predicted model B1Q2B6: TM-score 1.00, RMSD 0.50 Å
7W6G chain B against the predicted model B1Q2B6: TM-score 1.00, RMSD 0.52 Å
7W6G chain B against the predicted model B1Q2B6: TM-score 1.00, RMSD 0.52 Å
7W6G chain A against the predicted model B1Q2B6: TM-score 0.99, RMSD 0.54 Å
7W6G chain A against the predicted model B1Q2B6: TM-score 0.99, RMSD 0.54 Å
6GW3 chain C against the predicted model B1Q2B6: TM-score 0.99, RMSD 0.54 Å
6GW3 chain C against the predicted model B1Q2B6: TM-score 0.99, RMSD 0.54 Å
6GW3 chain D against the predicted model B1Q2B6: TM-score 0.99, RMSD 0.55 Å

Elsewhere

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