MolNFT v1 · #153818 · protein
Kate H392C from escherichia COLI
6JQQ · Catalase: “Kate H392C from escherichia COLI”. X-ray diffraction, 1 ligand (HEM), 20 pockets (best druggability 0.89). MolNFT v1 #153818 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 6JQQ
- Type
- protein
- Length
- 2,898 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Catalase
- EC
- 1.11.1.6
- UniProt
- W1F4G9
- Ligands
- HEM
- Pockets
- 20 · best druggability 0.89
Structure
x-ray diffraction · 4 distinct chains · 32% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Catalase (EC 1.11.1.6) | protein | 723 | 32% helix, 18% strand | W1F4G9 |
| B | Catalase (EC 1.11.1.6) | protein | 726 | 32% helix, 18% strand | W1F4G9 |
| C | Catalase (EC 1.11.1.6) | protein | 725 | 32% helix, 18% strand | W1F4G9 |
| D | Catalase (EC 1.11.1.6) | protein | 724 | 32% helix, 18% strand | W1F4G9 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 4 copies · chains A, D, B, C
- EDO · 1,2-ethanediol · additive · chains B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 19 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 482 | 0.89 | 0.96 | 58 | empty |
| 2 | 492 | 0.89 | 0.96 | 59 | empty |
| 3 | 393 | 0.86 | 0.94 | 42 | empty |
| 4 | 254 | 0.84 | 0.96 | 40 | HEM |
| 5 | 234 | 0.84 | 0.96 | 43 | HEM |
Interfaces
6 interfaces between chains.
- B–C · 6252 Ų buried · 124 hydrogen bonds · protein-protein
- A–D · 6179 Ų buried · 138 hydrogen bonds · protein-protein
- A–C · 5909 Ų buried · 84 hydrogen bonds · protein-protein
- B–D · 5816 Ų buried · 81 hydrogen bonds · protein-protein
- C–D · 2259 Ų buried · 42 hydrogen bonds · protein-protein
Compared structures
- 6JQQ · KatE H392C from Escherichia coli · 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 W1F4G9
- Elsewhere: RCSB PDB 6JQQ · PDBe 6JQQ · UniProt W1F4G9
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