MolNFT v1 · #159221 · protein
Crystal structure of E. COLI biotin carboxylase complexed with 7-[3- (AMINOMETHYL)PYRROLIDIN-1-yl]-6-(2,6-DICHLOROPHENYL)PYRIDO[2,3- D]PYRIMIDIN-2-amine
6OI9: “Crystal structure of E. COLI biotin carboxylase complexed with 7-[3…”. X-ray diffraction, 1 ligand (MQM), 3 pockets (best druggability 0.85). MolNFT v1 #159221 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 6OI9
- Type
- protein
- Length
- 892 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Biotin carboxylase
- EC
- 6.3.4.14, 6.4.1.2
- UniProt
- A0A0E0U408
- Ligands
- MQM
- Pockets
- 3 · best druggability 0.85
Structure
x-ray diffraction · 1 distinct chain · 37% helix, 26% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Biotin carboxylase (EC 6.3.4.14, 6.4.1.2) | protein | 446 | 37% helix, 26% strand | A0A0E0U408 |
Ligands and binding sites
- MQM · 7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-2-amine · ligand · 2 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 3 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 971 | 0.85 | 0.86 | 111 | MQM, EDO |
| 2 | 761 | 0.74 | 0.79 | 70 | MQM |
| 3 | 94 | 0.49 | 0.82 | 21 | empty |
Interfaces
1 interface between chains.
- A–B · 866 Ų buried · 7 hydrogen bonds · protein-protein
Compared structures
- 6OI9 · Crystal Structure of E. coli Biotin Carboxylase Complexed with… · 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 A0A0E0U408
- Elsewhere: RCSB PDB 6OI9 · PDBe 6OI9 · UniProt A0A0E0U408
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