MolNFT v1 · #154260 · protein
Crystal structure of bioh from klebsiella pneumonia
6K5E · Pimeloyl-[acyl-carrier protein] methyl ester esterase: “Crystal structure of bioh from klebsiella pneumonia”. X-ray diffraction, 14 pockets (best druggability 0.83). MolNFT v1 #154260 on GenesisL1: 3D structure, binding sites and…
- PDB
- 6K5E
- Type
- protein
- Length
- 1,488 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Pimeloyl-[acyl-carrier protein] methyl ester esterase
- EC
- 3.1.1.85
- UniProt
- A0A0S4G6Z4
- Pockets
- 14 · best druggability 0.83
Structure
x-ray diffraction · 6 distinct chains · 42% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Pimeloyl-[acyl-carrier protein] methyl ester esterase (EC 3.1.1.85) | protein | 252 | 42% helix, 17% strand | A0A0S4G6Z4 |
| B | Pimeloyl-[acyl-carrier protein] methyl ester esterase (EC 3.1.1.85) | protein | 253 | 44% helix, 17% strand | A0A0S4G6Z4 |
| C | Pimeloyl-[acyl-carrier protein] methyl ester esterase (EC 3.1.1.85) | protein | 244 | 37% helix, 16% strand | A0A0S4G6Z4 |
| D | Pimeloyl-[acyl-carrier protein] methyl ester esterase (EC 3.1.1.85) | protein | 252 | 44% helix, 17% strand | A0A0S4G6Z4 |
| E | Pimeloyl-[acyl-carrier protein] methyl ester esterase (EC 3.1.1.85) | protein | 252 | 42% helix, 16% strand | A0A0S4G6Z4 |
| F | Pimeloyl-[acyl-carrier protein] methyl ester esterase (EC 3.1.1.85) | protein | 235 | 41% helix, 18% strand | A0A0S4G6Z4 |
Pockets
14 pockets found on a 1 Å grid, 9 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1041 | 0.83 | 0.84 | 115 | empty |
| 2 | 1033 | 0.79 | 0.81 | 95 | empty |
| 3 | 131 | 0.72 | 0.91 | 22 | empty |
| 4 | 118 | 0.69 | 0.90 | 22 | empty |
| 5 | 253 | 0.67 | 0.84 | 44 | empty |
Interfaces
7 interfaces between chains.
- C–D · 716 Ų buried · 12 hydrogen bonds · protein-protein
- A–E · 665 Ų buried · 3 hydrogen bonds · protein-protein
- A–B · 636 Ų buried · 11 hydrogen bonds · protein-protein
- C–F · 553 Ų buried · 1 hydrogen bond · protein-protein
- B–E · 462 Ų buried · 1 hydrogen bond · protein-protein
Modifications
Observed in the structure: 2 disulfide (disulfide).
Compared structures
- 6K5E · Crystal structure of BioH from Klebsiella pneumonia · 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 A0A0S4G6Z4
- Elsewhere: RCSB PDB 6K5E · PDBe 6K5E · UniProt A0A0S4G6Z4
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