MolNFT v1 · #163599 · protein
Fumarate hydratase of mycobacterium tuberculosis in complex with formate and allosteric modulator N-(5-(azepan-1-ylsulfonyl)-2- methoxyphenyl)-2-(1H-indol-3-YL)ACETAMIDE
6S7U · Fumarate hydratase class II: “Fumarate hydratase of mycobacterium tuberculosis in complex with formate and allosteric modulator…”. X-ray diffraction, 2 ligands (KZK, MG), 19 pockets (best druggability 0.82). MolNFT v1 #163599 on…
- PDB
- 6S7U
- Type
- protein
- Length
- 1,805 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
- A0A045IXZ8
- Ligands
- KZK, MG
- Pockets
- 19 · best druggability 0.82
Structure
x-ray diffraction · 4 distinct chains · 61% helix, 7% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Fumarate hydratase class II (EC 4.2.1.2) | protein | 450 | 62% helix, 7% strand | A0A045IXZ8 |
| B | Fumarate hydratase class II (EC 4.2.1.2) | protein | 458 | 60% helix, 7% strand | A0A045IXZ8 |
| C | Fumarate hydratase class II (EC 4.2.1.2) | protein | 449 | 63% helix, 8% strand | A0A045IXZ8 |
| D | Fumarate hydratase class II (EC 4.2.1.2) | protein | 448 | 61% helix, 8% strand | A0A045IXZ8 |
Ligands and binding sites
- KZK · ~{N}-[5-(azepan-1-ylsulfonyl)-2-methoxy-phenyl]-2-(1~{H}-indol-3-yl)ethanamide · ligand · 2 copies · chains A, C
- MG · Magnesium ion · metal · 2 copies · chains B, D
- FMT · Formic acid · additive · chains B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
19 pockets found on a 1 Å grid, 12 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 152 | 0.82 | 0.98 | 24 | empty |
| 2 | 128 | 0.79 | 0.97 | 32 | empty |
| 3 | 136 | 0.79 | 0.97 | 32 | empty |
| 4 | 975 | 0.76 | 0.79 | 88 | FMT |
| 5 | 67 | 0.73 | 0.98 | 17 | empty |
Interfaces
6 interfaces between chains.
- C–D · 2926 Ų buried · 34 hydrogen bonds · protein-protein
- A–B · 2841 Ų buried · 32 hydrogen bonds · protein-protein
- B–C · 2536 Ų buried · 34 hydrogen bonds · protein-protein
- A–D · 2178 Ų buried · 31 hydrogen bonds · protein-protein
- A–C · 1643 Ų buried · 20 hydrogen bonds · protein-protein
Compared structures
- 6S7U · Fumarate hydratase of Mycobacterium tuberculosis in complex with formate and allosteric… · 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 A0A045IXZ8
- Elsewhere: RCSB PDB 6S7U · PDBe 6S7U · UniProt A0A045IXZ8
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