MolNFT v1 · #148322 · protein
Crystal structure of human carbonic anhydrase I in complex with the 1- (2-hydroxy-5-sulfamoylphenyl)-3-[(4-METHYLPHENYL)METHYL]UREA inhibitor
6F3B · Carbonic anhydrase 1: “Crystal structure of human carbonic anhydrase I in complex with the 1…”. X-ray diffraction, 2 ligands (CJK, ZN), 5 pockets (best druggability 0.56). MolNFT v1 #148322 on GenesisL1: 3D structure, binding sites…
- PDB
- 6F3B
- Type
- protein
- Length
- 514 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
- CJK, ZN
- Pockets
- 5 · best druggability 0.56
Structure
x-ray diffraction · 1 distinct chain · 16% helix, 30% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Carbonic anhydrase 1 (EC 4.2.1.1) | protein | 257 | 16% helix, 30% strand | P00915 |
Ligands and binding sites
- CJK · 1-[(4-methylphenyl)methyl]-3-(2-oxidanyl-5-sulfamoyl-phenyl)urea · ligand · 2 copies · chains A, B
- ZN · Zinc ion · metal · 2 copies · chains A, B
- GOL · Glycerol · additive · 3 copies · chains A, B
- ACT · Acetate ion · additive · 2 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 165 | 0.56 | 0.80 | 25 | CJK, GOL |
| 2 | 165 | 0.55 | 0.80 | 25 | CJK |
| 3 | 79 | 0.34 | 0.76 | 15 | empty |
| 4 | 73 | 0.32 | 0.75 | 15 | empty |
| 5 | 58 | 0.26 | 0.72 | 13 | ACT |
Compared structures
- 6F3B · Crystal structure of human carbonic anhydrase I in complex with the… · 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 6F3B · PDBe 6F3B · UniProt P00915
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