Research workbench
Human carbonic anhydrase II in complex with 4-(2-aminoethylsulfanyl)- 2,3,5,6-tetrafluoro-N-methyl-benzenesulfonamide
Analyse Human carbonic anhydrase II in complex with 4-(2-aminoethylsulfanyl)… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 7AGN
- Type
- protein
- Length
- 1,032 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Carbonic anhydrase 2
- EC
- 4.2.1.1
- UniProt
- P00918
- Ligands
- RAK, BCN, ZN, NA
- Pockets
- 12 · best druggability 0.74
Structure
x-ray diffraction · 1 distinct chain · 16% helix, 30% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Carbonic anhydrase 2 (EC 4.2.1.1) | protein | 258 | 16% helix, 30% strand | P00918 |
Ligands and binding sites
- RAK · 4-(2-azanylethylsulfanyl)-2,3,5,6-tetrakis(fluoranyl)-~{N}-methyl-benzenesulfonamide · ligand · 4 copies · chains A, B, C, D
- BCN · Bicine · ligand · 4 copies · chains A, B, C, D
- ZN · Zinc ion · metal · 4 copies · chains A, B, C, D
- NA · Sodium ion · metal · 4 copies · chains A, B, 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 | 873 | 0.74 | 0.78 | 92 | empty |
| 2 | 589 | 0.73 | 0.81 | 67 | empty |
| 3 | 439 | 0.73 | 0.83 | 41 | RAK |
| 4 | 537 | 0.73 | 0.81 | 46 | RAK |
| 5 | 193 | 0.61 | 0.82 | 28 | RAK |
Interfaces
5 interfaces between chains.
- A–B · 506 Ų buried · 8 hydrogen bonds · protein-protein
- C–D · 469 Ų buried · 6 hydrogen bonds · protein-protein
- A–D · 395 Ų buried · 4 hydrogen bonds · protein-protein
- B–D · 358 Ų buried · 6 hydrogen bonds · protein-protein
- B–C · 349 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 7AGN · Human carbonic anhydrase II in complex with 4-(2-aminoethylsulfanyl)-2,3,5,6-tetrafluoro-N… · 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 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 7AGN · PDBe 7AGN · UniProt P00918
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