MolNFT v1 · #189951 · protein
Heme exporter hrtba in complex with protoporphyrin IX containing MANGANESE(III), high resolution data
7W7B · Putative ABC transport system, ATP-binding protein: “Heme exporter hrtba in complex with protoporphyrin IX containing MANGANESE(III), high resolution data”. X-ray diffraction, 2 ligands (MNR, AGA), 20 pockets (best druggability…
- PDB
- 7W7B
- Type
- protein
- Length
- 3,369 residues
- Chains
- 12
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Putative ABC transport system, ATP-binding protein; Putative ABC transport system…
- UniProt
- Q6NEF2, Q6NEF1
- Ligands
- MNR, AGA
- Pockets
- 20 · best druggability 0.82
Structure
x-ray diffraction · 9 distinct chains · 43% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Putative ABC transport system, ATP-binding protein | protein | 216 | 35% helix, 25% strand | Q6NEF2 |
| B, H | Putative ABC transport system integral membrane protein | protein | 341 | 54% helix, 19% strand | Q6NEF1 |
| C | Putative ABC transport system, ATP-binding protein | protein | 218 | 35% helix, 27% strand | Q6NEF2 |
| D, J, L | Putative ABC transport system integral membrane protein | protein | 343 | 53% helix, 19% strand | Q6NEF1 |
| E | Putative ABC transport system, ATP-binding protein | protein | 217 | 36% helix, 26% strand | Q6NEF2 |
| F | Putative ABC transport system integral membrane protein | protein | 342 | 54% helix, 19% strand | Q6NEF1 |
| G | Putative ABC transport system, ATP-binding protein | protein | 225 | 31% helix, 26% strand | Q6NEF2 |
| I | Putative ABC transport system, ATP-binding protein | protein | 221 | 36% helix, 28% strand | Q6NEF2 |
| K | Putative ABC transport system, ATP-binding protein | protein | 219 | 37% helix, 28% strand | Q6NEF2 |
Ligands and binding sites
- MNR · Protoporphyrin IX containing Mn · ligand · 2 copies · chains B, D, F, H
- AGA · (1S)-2-{[{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy) phosphoryl]oxy}-1-[(pentanoyloxy)methyl]ethyl octanoate · ligand · chains B
- PEG · Di(hydroxyethyl)ether · additive · 2 copies · chains D, H
- PGE · Triethylene glycol · additive · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 14 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 984 | 0.82 | 0.83 | 112 | MNR |
| 2 | 1108 | 0.80 | 0.81 | 112 | MNR |
| 3 | 1031 | 0.79 | 0.81 | 73 | empty |
| 4 | 1191 | 0.77 | 0.79 | 96 | empty |
| 5 | 849 | 0.77 | 0.80 | 90 | empty |
Interfaces
17 interfaces between chains.
- F–H · 2159 Ų buried · 13 hydrogen bonds · protein-protein
- B–D · 2154 Ų buried · 8 hydrogen bonds · protein-protein
- J–L · 1203 Ų buried · 6 hydrogen bonds · protein-protein
- E–F · 1176 Ų buried · 12 hydrogen bonds · protein-protein
- A–B · 1137 Ų buried · 14 hydrogen bonds · protein-protein
Compared structures
- 7W7B · Heme exporter HrtBA in complex with protoporphyrin IX containing manganese(III), high… · 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 Q6NEF2
- Every structure of UniProt Q6NEF1
- Elsewhere: RCSB PDB 7W7B · PDBe 7W7B · UniProt Q6NEF2 · UniProt Q6NEF1
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