MolNFT v1 · #45850 · protein
Structure of inhibitor binding to carbonic anhydrase I
2NN1 · Carbonic anhydrase 1: “Structure of inhibitor binding to carbonic anhydrase I”. X-ray diffraction, 3 ligands (M28, ZN, NA), 2 pockets (best druggability 0.85). MolNFT v1 #45850 on GenesisL1: 3D structure, binding sites and pockets…
- PDB
- 2NN1
- Type
- protein
- Length
- 515 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
- M28, ZN, NA
- Pockets
- 2 · best druggability 0.85
Structure
x-ray diffraction · 2 distinct chains · 17% helix, 30% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Carbonic anhydrase 1 (EC 4.2.1.1) | protein | 258 | 17% helix, 30% strand | P00915 |
| B | Carbonic anhydrase 1 (EC 4.2.1.1) | protein | 257 | 17% helix, 30% strand | P00915 |
Ligands and binding sites
- M28 · 3-[4-(aminosulfonyl)phenyl]propanoic acid · ligand · 2 copies · chains A, B
- ZN · Zinc ion · metal · 2 copies · chains A, B
- NA · Sodium ion · metal · chains B
- TRS · 2-amino-2-hydroxymethyl-propane-1,3-diol · additive · chains A, B
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 | 1133 | 0.85 | 0.86 | 104 | M28, TRS |
| 2 | 100 | 0.38 | 0.76 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 550 Ų buried · 12 hydrogen bonds · protein-protein
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 2NN1 · PDBe 2NN1 · UniProt P00915
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