MolNFT v1 · #117255 · protein
Crystal structure of human carbonic anhydrase isozyme I with 3- (cyclooctylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl) SULFONYL]BENZENESULFONAMIDE
5E2M · Carbonic anhydrase 1: “Crystal structure of human carbonic anhydrase isozyme I with 3…”. X-ray diffraction, 2 ligands (V14, ZN), 4 pockets (best druggability 0.57). MolNFT v1 #117255 on GenesisL1: 3D structure, binding sites and…
- PDB
- 5E2M
- Type
- protein
- Length
- 513 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Carbonic anhydrase 1
- EC
- 4.2.1.1
- UniProt
- P00915
- Ligands
- V14, ZN
- Pockets
- 4 · best druggability 0.57
Structure
x-ray diffraction · 2 distinct chains · 16% helix, 30% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Carbonic anhydrase 1 (EC 4.2.1.1) | protein | 256 | 17% helix, 30% strand | P00915 |
| B | Carbonic anhydrase 1 (EC 4.2.1.1) | protein | 257 | 15% helix, 30% strand | P00915 |
Ligands and binding sites
- V14 · 3-(cyclooctylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide · ligand · 2 copies · chains A, B
- ZN · Zinc ion · metal · 2 copies · chains A, B
- PEG · Di(hydroxyethyl)ether · additive · 2 copies · chains B
- ACT · Acetate ion · additive · chains A
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 | 198 | 0.57 | 0.80 | 28 | V14 |
| 2 | 165 | 0.53 | 0.79 | 24 | V14 |
| 3 | 61 | 0.36 | 0.78 | 14 | empty |
| 4 | 59 | 0.33 | 0.77 | 16 | empty |
Compared structures
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 5E2M · PDBe 5E2M · UniProt P00915
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