MolNFT v1 · #19855 · protein

Structure of the D181N variant of catalase hpii from E. COLI

1QWS: “Structure of the D181N variant of catalase hpii from E. COLI”. X-ray diffraction, 1 ligand (HEM), 20 pockets (best druggability 0.89). MolNFT v1 #19855 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 1QWS
Type: protein
Length: 2,908 residues
Chains: 4
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Catalase hpii
EC: 1.11.1.6
UniProt: P21179
Ligands: HEM
Pockets: 20 · best druggability 0.89

Structure

x-ray diffraction · 1 distinct chain · 32% helix, 18% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B, C, D	Catalase hpii (EC 1.11.1.6)	protein	727	32% helix, 18% strand	P21179

Ligands and binding sites

HEM · Protoporphyrin IX containing Fe · ligand · 4 copies · chains A, D, B, C

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

Pockets

20 pockets found on a 1 Å grid, 17 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	497	0.89	0.96	58	empty
2	504	0.89	0.96	57	empty
3	424	0.86	0.94	43	empty
4	295	0.86	0.96	51	HEM
5	255	0.85	0.96	36	HEM

Interfaces

6 interfaces between chains.

A–D · 6213 Å² buried · 118 hydrogen bonds · protein-protein
B–C · 6130 Å² buried · 120 hydrogen bonds · protein-protein
B–D · 5969 Å² buried · 86 hydrogen bonds · protein-protein
A–C · 5946 Å² buried · 82 hydrogen bonds · protein-protein
C–D · 2295 Å² buried · 43 hydrogen bonds · protein-protein

Compared structures

1QWS · Structure of the D181N variant of catalase HPII from E. coli · the same entry in another collection · chain D against D, TM-score 1.00
P21179 · AlphaFold monomer V2.0 prediction for catalase hpii (P21179) · a predicted model of the same protein · chain B 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 P21179
Elsewhere: RCSB PDB 1QWS · PDBe 1QWS · UniProt P21179

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