MolNFT v1 · #177573 · protein
Crystal structure of hasap capturing cobalt tetraphenylporphyrin
7EMR · Heme acquisition protein hasap: “Crystal structure of hasap capturing cobalt tetraphenylporphyrin”. X-ray diffraction, 2 ligands (J83, PO4), 4 pockets (best druggability 0.78). MolNFT v1 #177573 on GenesisL1: 3D structure, binding…
- PDB
- 7EMR
- Type
- protein
- Length
- 547 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Heme acquisition protein hasap
- UniProt
- G3XD33
- Ligands
- J83, PO4
- Pockets
- 4 · best druggability 0.78
Structure
x-ray diffraction · 3 distinct chains · 30% helix, 37% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Heme acquisition protein hasap | protein | 183 | 30% helix, 36% strand | G3XD33 |
| B | Heme acquisition protein hasap | protein | 181 | 30% helix, 37% strand | G3XD33 |
| C | Heme acquisition protein hasap | protein | 183 | 30% helix, 37% strand | G3XD33 |
Ligands and binding sites
- J83 · Co-5,10,15,20-Tetraphenylporphyrin · ligand · 3 copies · chains A, B, C
- PO4 · Phosphate ion · ion · 5 copies · chains A, B, C
- GOL · Glycerol · additive · 3 copies · chains A, B, C
- CXS · 3-cyclohexyl-1-propylsulfonic acid · additive · 3 copies · chains B, C, A
- NHE · 2-[N-cyclohexylamino]ethane sulfonic acid · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 883 | 0.78 | 0.80 | 76 | J83, CXS |
| 2 | 190 | 0.57 | 0.81 | 23 | CXS, PO4 |
| 3 | 146 | 0.55 | 0.81 | 22 | J83 |
| 4 | 183 | 0.53 | 0.78 | 25 | empty |
Interfaces
2 interfaces between chains.
- A–B · 545 Ų buried · 2 hydrogen bonds · protein-protein
- B–C · 248 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 7EMR · Crystal Structure of HasAp Capturing Cobalt Tetraphenylporphyrin · 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 G3XD33
- Elsewhere: RCSB PDB 7EMR · PDBe 7EMR · UniProt G3XD33
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