MolNFT v1 · #27274 · protein
Crystal structure of human carbonic anhydrase II in a new crystal form
1XEV: “Crystal structure of human carbonic anhydrase II in a new crystal form”. X-ray diffraction, 1 ligand (ZN), 12 pockets (best druggability 0.78). MolNFT v1 #27274 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 1XEV
- Type
- protein
- Length
- 1,034 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Carbonic anhydrase II
- EC
- 4.2.1.1
- UniProt
- P00918
- Ligands
- ZN
- Pockets
- 12 · best druggability 0.78
Structure
x-ray diffraction · 2 distinct chains · 14% helix, 30% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, D | Carbonic anhydrase II (EC 4.2.1.1) | protein | 258 | 14% helix, 30% strand | P00918 |
| B, C | Carbonic anhydrase II (EC 4.2.1.1) | protein | 259 | 14% helix, 31% strand | P00918 |
Ligands and binding sites
- ZN · Zinc ion · metal · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1043 | 0.78 | 0.80 | 77 | ZN |
| 2 | 1033 | 0.77 | 0.79 | 68 | empty |
| 3 | 1114 | 0.76 | 0.79 | 60 | empty |
| 4 | 171 | 0.58 | 0.82 | 27 | empty |
| 5 | 180 | 0.57 | 0.81 | 26 | empty |
Interfaces
5 interfaces between chains.
- A–B · 505 Ų buried · 5 hydrogen bonds · protein-protein
- A–C · 413 Ų buried · 3 hydrogen bonds · protein-protein
- B–D · 409 Ų buried · 1 hydrogen bond · protein-protein
- C–D · 373 Ų buried · 2 hydrogen bonds · protein-protein
- B–C · 17 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 1XEV · Crystal structure of human carbonic anhydrase II in a new crystal form · the same entry in another collection · chain D against D, TM-score 1.00
- P00918 · AlphaFold monomer V2.0 prediction for carbonic anhydrase 2 (P00918) · a predicted model of the same protein · chain D 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 1XEV · PDBe 1XEV · UniProt P00918
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