MolNFT v1 · #99826 · protein
Crystal structure of a HPCH/HPAL ALDOLASE/CITRATE lyase family protein from burkholderia cenocepacia J2315
4MF4 · HPCH/HPAI ALDOLASE/CITRATE lyase family protein: “Crystal structure of a HPCH/HPAL ALDOLASE/CITRATE lyase family protein from burkholderia cenocepacia J2315”. X-ray diffraction, 20 pockets (best druggability 0.87). MolNFT v1 #99826…
- PDB
- 4MF4
- Type
- protein
- Length
- 1,546 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- HPCH/HPAI ALDOLASE/CITRATE lyase family protein
- UniProt
- B4E7W8
- Pockets
- 20 · best druggability 0.87
Structure
x-ray diffraction · 2 distinct chains · 47% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | HPCH/HPAI ALDOLASE/CITRATE lyase family protein | protein | 258 | 47% helix, 16% strand | B4E7W8 |
| E, F | HPCH/HPAI ALDOLASE/CITRATE lyase family protein | protein | 257 | 48% helix, 16% strand | B4E7W8 |
Ligands and binding sites
- EDO · 1,2-ethanediol · additive · 5 copies · chains A, C, B, D, F, E
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 20 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 800 | 0.87 | 0.90 | 113 | empty |
| 2 | 252 | 0.80 | 0.93 | 47 | empty |
| 3 | 495 | 0.70 | 0.80 | 45 | EDO |
| 4 | 51 | 0.69 | 0.97 | 21 | empty |
| 5 | 460 | 0.69 | 0.80 | 48 | EDO |
Interfaces
12 interfaces between chains.
- C–D · 1451 Ų buried · 21 hydrogen bonds · protein-protein
- A–F · 1433 Ų buried · 17 hydrogen bonds · protein-protein
- B–E · 1425 Ų buried · 24 hydrogen bonds · protein-protein
- A–C · 1028 Ų buried · 15 hydrogen bonds · protein-protein
- D–E · 1007 Ų buried · 15 hydrogen bonds · protein-protein
Compared structures
- 4MF4 · Crystal structure of a HpcH/Hpal aldolase/citrate lyase family protein from Burkholderia… · 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 B4E7W8
- Elsewhere: RCSB PDB 4MF4 · PDBe 4MF4 · UniProt B4E7W8
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