MolNFT v1 · #52987 · protein
Interaction of mycobacterium tuberculosis CYP130 with heterocyclic arylamines
2WH8 · Putative cytochrome P450 130: “Interaction of mycobacterium tuberculosis CYP130 with heterocyclic arylamines”. X-ray diffraction, 2 ligands (HEM, II2), 17 pockets (best druggability 0.85). MolNFT v1 #52987 on GenesisL1: 3D…
- PDB
- 2WH8
- Type
- protein
- Length
- 1,561 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Putative cytochrome P450 130
- EC
- 1.14.-.-
- UniProt
- Q11062
- Ligands
- HEM, II2
- Pockets
- 17 · best druggability 0.85
Structure
x-ray diffraction · 3 distinct chains · 54% helix, 10% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Putative cytochrome P450 130 (EC 1.14.-.-) | protein | 392 | 54% helix, 10% strand | Q11062 |
| C | Putative cytochrome P450 130 (EC 1.14.-.-) | protein | 388 | 53% helix, 10% strand | Q11062 |
| D | Putative cytochrome P450 130 (EC 1.14.-.-) | protein | 389 | 54% helix, 10% strand | Q11062 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 4 copies · chains A, B, C, D
- II2 · 5-amino-2-{4-[(4-aminophenyl)sulfanyl]phenyl}-1H-isoindole-1,3(2H)-dione · ligand · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
17 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 917 | 0.85 | 0.86 | 122 | empty |
| 2 | 561 | 0.84 | 0.89 | 73 | HEM, II2 |
| 3 | 428 | 0.83 | 0.91 | 55 | HEM, II2 |
| 4 | 673 | 0.81 | 0.86 | 70 | empty |
| 5 | 824 | 0.80 | 0.83 | 69 | HEM, II2 |
Interfaces
5 interfaces between chains.
- B–C · 859 Ų buried · 14 hydrogen bonds · protein-protein
- A–C · 794 Ų buried · 6 hydrogen bonds · protein-protein
- B–D · 790 Ų buried · 6 hydrogen bonds · protein-protein
- C–D · 207 Ų buried · 6 hydrogen bonds · protein-protein
- A–B · 77 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 2WH8 · Interaction of Mycobacterium tuberculosis CYP130 with heterocyclic arylamines · 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 Q11062
- Elsewhere: RCSB PDB 2WH8 · PDBe 2WH8 · UniProt Q11062
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