MolNFT v1 · #94107 · protein
Crystal structure of streptococcus pneumoniae TIGR4 piaa in complex with ferrichrome
4HMQ · Iron-compound ABC transporter, iron compound-binding protein: “Crystal structure of streptococcus pneumoniae TIGR4 piaa in complex with ferrichrome”. X-ray diffraction, 3 ligands (FCE, CD, CL), 5 pockets (best druggability 0.66).…
- PDB
- 4HMQ
- Type
- protein
- Length
- 606 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Iron-compound ABC transporter, iron compound-binding protein
- UniProt
- Q97R09
- Ligands
- FCE, CD, CL
- Pockets
- 5 · best druggability 0.66
Structure
x-ray diffraction · 1 distinct chain · 42% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Iron-compound ABC transporter, iron compound-binding protein | protein | 303 | 42% helix, 17% strand | Q97R09 |
Ligands and binding sites
- FCE · Ferrichrome · ligand · 2 copies · chains A, B
- CD · Cadmium ion · metal · 24 copies · chains A, B
- CL · Chloride ion · ion · 3 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 5 copies · chains A, B
- PGE · Triethylene glycol · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 227 | 0.66 | 0.83 | 46 | FCE |
| 2 | 205 | 0.65 | 0.84 | 39 | FCE, CL |
| 3 | 442 | 0.61 | 0.76 | 47 | CD |
| 4 | 74 | 0.33 | 0.75 | 18 | empty |
| 5 | 65 | 0.30 | 0.74 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 277 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 4HMQ · Crystal structure of streptococcus pneumoniae TIGR4 PiaA in complex with ferrichrome · 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 Q97R09
- Elsewhere: RCSB PDB 4HMQ · PDBe 4HMQ · UniProt Q97R09
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