MolNFT v1 · #85862 · protein
Crystal structure of mycobacterium tuberculosis fumarase (RV1098C) S318A in apo form
4APA · Fumarate hydratase class II: “Crystal structure of mycobacterium tuberculosis fumarase (RV1098C) S318A in apo form”. X-ray diffraction, 19 pockets (best druggability 0.82). MolNFT v1 #85862 on GenesisL1: 3D structure, binding sites…
- PDB
- 4APA
- Type
- protein
- Length
- 1,778 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Fumarate hydratase class II
- EC
- 4.2.1.2
- UniProt
- O53446
- Pockets
- 19 · best druggability 0.82
Structure
x-ray diffraction · 4 distinct chains · 62% helix, 7% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Fumarate hydratase class II (EC 4.2.1.2) | protein | 440 | 62% helix, 7% strand | O53446 |
| B | Fumarate hydratase class II (EC 4.2.1.2) | protein | 449 | 61% helix, 8% strand | O53446 |
| C | Fumarate hydratase class II (EC 4.2.1.2) | protein | 445 | 62% helix, 7% strand | O53446 |
| D | Fumarate hydratase class II (EC 4.2.1.2) | protein | 444 | 62% helix, 7% strand | O53446 |
Pockets
19 pockets found on a 1 Å grid, 13 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 146 | 0.82 | 0.98 | 24 | empty |
| 2 | 129 | 0.79 | 0.97 | 30 | empty |
| 3 | 121 | 0.78 | 0.97 | 30 | empty |
| 4 | 71 | 0.70 | 0.96 | 18 | empty |
| 5 | 64 | 0.70 | 0.96 | 16 | empty |
Interfaces
6 interfaces between chains.
- C–D · 2850 Ų buried · 35 hydrogen bonds · protein-protein
- A–B · 2830 Ų buried · 34 hydrogen bonds · protein-protein
- B–C · 2087 Ų buried · 31 hydrogen bonds · protein-protein
- A–D · 2008 Ų buried · 31 hydrogen bonds · protein-protein
- B–D · 1482 Ų buried · 26 hydrogen bonds · protein-protein
Compared structures
- 4APA · Crystal structure of Mycobacterium tuberculosis fumarase (Rv1098c) S318A in apo form · 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 O53446
- Elsewhere: RCSB PDB 4APA · PDBe 4APA · UniProt O53446
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