MolNFT v1 · #11720 · protein
The crystal structure of the ZINC(II) adduct of the cai michigan 1 variant
1JV0 · Carbonic anhydrase I: “The crystal structure of the ZINC(II) adduct of the cai michigan 1 variant”. X-ray diffraction, 2 ligands (ZN, CL), 4 pockets (best druggability 0.61). MolNFT v1 #11720 on GenesisL1: 3D structure, binding…
- PDB
- 1JV0
- Type
- protein
- Length
- 513 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Carbonic anhydrase I
- EC
- 4.2.1.1
- UniProt
- P00915
- Ligands
- ZN, CL
- Pockets
- 4 · best druggability 0.61
Structure
x-ray diffraction · 2 distinct chains · 17% helix, 30% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Carbonic anhydrase I (EC 4.2.1.1) | protein | 257 | 16% helix, 30% strand | P00915 |
| B | Carbonic anhydrase I (EC 4.2.1.1) | protein | 256 | 18% helix, 30% strand | P00915 |
Ligands and binding sites
- ZN · Zinc ion · metal · 6 copies · chains A, B
- CL · Chloride ion · ion · 3 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 174 | 0.61 | 0.83 | 29 | CL, EDO |
| 2 | 163 | 0.59 | 0.83 | 23 | EDO |
| 3 | 101 | 0.39 | 0.76 | 17 | empty |
| 4 | 50 | 0.27 | 0.74 | 12 | empty |
Interfaces
1 interface between chains.
- A–B · 12 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 1JV0 · The crystal structure of the ZINC(II) adduct of the cai michigan 1 variant · the same entry in another collection · chain A against A, TM-score 1.00
- P00915 · AlphaFold monomer V2.0 prediction for carbonic anhydrase 1 (P00915) · 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 P00915
- Elsewhere: RCSB PDB 1JV0 · PDBe 1JV0 · UniProt P00915
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