Research workbench
Structure of pseudomonas aeruginosa fabf mutant C164Q in complex with a ligand (2S,4R)-2-(thiophen-2-YL)THIAZOLIDINE-4-carboxylic acid
Analyse Structure of pseudomonas aeruginosa fabf mutant C164Q in complex with a ligand… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 7OC0
- Type
- protein
- Length
- 823 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 3-oxoacyl-[acyl-carrier-protein] synthase 2
- EC
- 2.3.1.179
- UniProt
- G3XDA2
- Ligands
- V7W, MG
- Pockets
- 9 · best druggability 0.77
Structure
x-ray diffraction · 2 distinct chains · 38% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 3-oxoacyl-[acyl-carrier-protein] synthase 2 (EC 2.3.1.179) | protein | 412 | 38% helix, 21% strand | G3XDA2 |
| B | 3-oxoacyl-[acyl-carrier-protein] synthase 2 (EC 2.3.1.179) | protein | 411 | 38% helix, 21% strand | G3XDA2 |
Ligands and binding sites
- V7W · (2S,4R)-2-(thiophen-2-yl)thiazolidine-4-carboxylic acid · ligand · 2 copies · chains A, B
- MG · Magnesium ion · metal · chains A
- DMS · Dimethyl sulfoxide · additive · 6 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 83 | 0.77 | 0.98 | 31 | empty |
| 2 | 260 | 0.70 | 0.85 | 50 | V7W |
| 3 | 221 | 0.69 | 0.86 | 42 | V7W |
| 4 | 54 | 0.68 | 0.96 | 16 | empty |
| 5 | 107 | 0.47 | 0.80 | 20 | empty |
Interfaces
1 interface between chains.
- A–B · 2847 Ų buried · 17 hydrogen bonds · protein-protein
Compared structures
- 7OC0 · Structure of Pseudomonas aeruginosa FabF mutant C164Q in complex with a ligand… · 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 G3XDA2
- Elsewhere: RCSB PDB 7OC0 · PDBe 7OC0 · UniProt G3XDA2
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