MolNFT v1 · #94255 · protein
Crystal structure of biotin carboxyl carrier protein-biotin carboxylase complex from E.COLI
4HR7: “Crystal structure of biotin carboxyl carrier protein-biotin carboxylase complex from E.COLI”. X-ray diffraction, 1 ligand (SO4), 14 pockets (best druggability 0.85). MolNFT v1 #94255 on GenesisL1: 3D structure, binding sites and…
- PDB
- 4HR7
- Type
- protein
- Length
- 2,030 residues
- Chains
- 8
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Biotin carboxylase; Biotin carboxyl carrier protein of acetyl-CoA carboxylase
- EC
- 6.3.4.14, 6.4.1.2
- UniProt
- P24182, P0ABD8
- Ligands
- SO4
- Pockets
- 14 · best druggability 0.85
Structure
x-ray diffraction · 7 distinct chains · 32% helix, 29% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Biotin carboxylase (EC 6.3.4.14, 6.4.1.2) | protein | 443 | 37% helix, 26% strand | P24182 |
| B | Biotin carboxyl carrier protein of acetyl-CoA carboxylase | protein | 80 | 0% helix, 45% strand | P0ABD8 |
| C | Biotin carboxylase (EC 6.3.4.14, 6.4.1.2) | protein | 425 | 36% helix, 27% strand | P24182 |
| D | Biotin carboxyl carrier protein of acetyl-CoA carboxylase | protein | 78 | 0% helix, 46% strand | P0ABD8 |
| E | Biotin carboxylase (EC 6.3.4.14, 6.4.1.2) | protein | 423 | 36% helix, 26% strand | P24182 |
| F | Biotin carboxylase (EC 6.3.4.14, 6.4.1.2) | protein | 427 | 36% helix, 26% strand | P24182 |
| G, I | Biotin carboxyl carrier protein of acetyl-CoA carboxylase | protein | 77 | 0% helix, 47% strand | P0ABD8 |
Ligands and binding sites
- SO4 · Sulfate ion · ion · 12 copies · chains A, B, E, C, D, I, F, G
- EDO · 1,2-ethanediol · additive · chains C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
14 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 990 | 0.85 | 0.86 | 135 | SO4 |
| 2 | 311 | 0.77 | 0.88 | 47 | empty |
| 3 | 283 | 0.77 | 0.89 | 39 | empty |
| 4 | 673 | 0.75 | 0.81 | 72 | SO4 |
| 5 | 933 | 0.73 | 0.77 | 87 | SO4 |
Interfaces
14 interfaces between chains.
- E–F · 1490 Ų buried · 21 hydrogen bonds · protein-protein
- A–C · 1485 Ų buried · 25 hydrogen bonds · protein-protein
- A–I · 487 Ų buried · 3 hydrogen bonds · protein-protein
- B–E · 481 Ų buried · 3 hydrogen bonds · protein-protein
- C–G · 472 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 4HR7 · Crystal Structure of Biotin Carboxyl Carrier Protein-Biotin Carboxylase Complex from… · the same entry in another collection · chain I against I, TM-score 1.00
- P0ABD8 · AlphaFold monomer V2.0 prediction for biotin carboxyl carrier protein of acetyl-CoA… · a predicted model of the same protein · chain I against A, TM-score 0.99
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 P24182
- Every structure of UniProt P0ABD8
- Elsewhere: RCSB PDB 4HR7 · PDBe 4HR7 · UniProt P24182 · UniProt P0ABD8
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