Research workbench
Crystal structure of human carbonic anhydrase II in complex with benzoxaborole at pH 7.4
Analyse Crystal structure of human carbonic anhydrase II in complex with benzoxaborole… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 5JQT
- Type
- protein
- Length
- 260 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Carbonic anhydrase 2
- EC
- 4.2.1.1
- UniProt
- P00918
- Ligands
- 6M4, 6M9, HGB, ZN
- Pockets
- 2 · best druggability 0.57
Structure
x-ray diffraction · 1 distinct chain · 15% helix, 30% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Carbonic anhydrase 2 (EC 4.2.1.1) | protein | 260 | 15% helix, 30% strand | P00918 |
Ligands and binding sites
- 6M4 · 1,1-dihydroxy-1,3-dihydro-2,1-benzoxaborol-1-ium · ligand · 5 copies · chains A
- 6M9 · 2,1-benzoxaborol-1(3H)-ol · ligand · 2 copies · chains A
- HGB · 4-(hydroxymercury)benzoic acid · ligand · chains A
- ZN · Zinc ion · metal · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 147 | 0.57 | 0.82 | 26 | 6M4 |
| 2 | 60 | 0.29 | 0.74 | 17 | 6M4 |
Modifications
Observed in the structure: 3 covalent (covalent ligand).
Compared structures
- 5JQT · Crystal structure of human carbonic anhydrase II in complex with Benzoxaborole at pH 7.4 · the same entry in another collection · chain A against A, TM-score 1.00
- P00918 · AlphaFold monomer V2.0 prediction for carbonic anhydrase 2 (P00918) · a predicted model of the same protein · chain A 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 P00918
- Elsewhere: RCSB PDB 5JQT · PDBe 5JQT · UniProt P00918
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