MolNFT v1 · #73268 · protein
Crystal structure of BH2602 protein from bacillus halodurans with CoA, northeast structural genomics consortium target BHR199
3NWZ: “Crystal structure of BH2602 protein from bacillus halodurans with CoA, northeast structural genomics…”. X-ray diffraction, 2 ligands (COA, SO4), 7 pockets (best druggability 0.79). MolNFT v1 #73268 on GenesisL1: 3D structure…
- PDB
- 3NWZ
- Type
- protein
- Length
- 599 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- BH2602 protein
- UniProt
- Q9K9P3
- Ligands
- COA, SO4
- Pockets
- 7 · best druggability 0.79
Structure
x-ray diffraction · 4 distinct chains · 29% helix, 33% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | BH2602 protein | protein | 155 | 27% helix, 34% strand | Q9K9P3 |
| B | BH2602 protein | protein | 151 | 30% helix, 34% strand | Q9K9P3 |
| C | BH2602 protein | protein | 151 | 30% helix, 31% strand | Q9K9P3 |
| D | BH2602 protein | protein | 142 | 27% helix, 35% strand | Q9K9P3 |
Ligands and binding sites
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 439 | 0.79 | 0.87 | 61 | empty |
| 2 | 554 | 0.76 | 0.82 | 62 | SO4 |
| 3 | 573 | 0.73 | 0.81 | 53 | COA |
| 4 | 460 | 0.69 | 0.80 | 46 | empty |
| 5 | 67 | 0.41 | 0.80 | 21 | empty |
Interfaces
6 interfaces between chains.
- A–C · 2029 Ų buried · 18 hydrogen bonds · protein-protein
- B–D · 1894 Ų buried · 18 hydrogen bonds · protein-protein
- A–B · 696 Ų buried · 11 hydrogen bonds · protein-protein
- C–D · 649 Ų buried · 7 hydrogen bonds · protein-protein
- B–C · 393 Ų buried · 13 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 23 modified (engineered).
Compared structures
- 3NWZ · Crystal Structure of BH2602 protein from Bacillus halodurans with CoA, Northeast… · 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 Q9K9P3
- Elsewhere: RCSB PDB 3NWZ · PDBe 3NWZ · UniProt Q9K9P3
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