MolNFT v2 · #219007 · protein

Crystal structure of carbonic anhydrase II with N-butyl-4-chloro-2-(cyclohexylsulfanyl)-5-sulfamoylbenzamide

8RJ2 · Carbonic anhydrase 2: “Crystal structure of carbonic anhydrase II with N-butyl-4-chloro-2-(cyclohexylsulfanyl)-5-sulfamoylbenzamide”. X-ray diffraction at 1.12, 3 ligands (BCN, YNF, ZN), 1 pocket (best druggability 0.56). MolNFT v2…

PDB: 8RJ2
Type: protein
Length: 257 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v2 / PDB Bank
Contract: 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
Owner: 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
Resolution: 1.12
Source: Homo sapiens
Molecule: Carbonic anhydrase 2
EC: 4.2.1.1
UniProt: P00918
Ligands: BCN, YNF, ZN
Pockets: 1 · best druggability 0.56

Structure

x-ray diffraction · resolution 1.12 · 1 distinct chain · 16% helix, 30% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Carbonic anhydrase 2 (EC 4.2.1.1)	protein	257	16% helix, 30% strand	P00918

Ligands and binding sites

BCN · Bicine · ligand · chains A
YNF · ~{N}-butyl-4-chloranyl-2-cyclohexylsulfanyl-5-sulfamoyl-benzamide · ligand · chains A
ZN · Zinc ion · metal · chains A
DMS · Dimethyl sulfoxide · additive · chains A

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	151	0.56	0.81	27	YNF

Compared structures

P00918 · AlphaFold monomer V2.0 prediction for carbonic anhydrase 2 (P00918) · a predicted model of the same protein · chain A against A, TM-score 1.00

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 8RJ2 · PDBe 8RJ2 · UniProt P00918

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