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Structure of I274C variant of E. COLI kate[] - images 1-6

Analyse Structure of I274C variant of E. COLI kate[] - images 1-6 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 3PQ2
Type: protein
Length: 2,904 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: HDD, HDE, H2S
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	726	32% helix, 18% strand	P21179

Ligands and binding sites

HDD · Cis-heme D hydroxychlorin gamma-spirolactone · ligand · 4 copies · chains A, D, B, C
HDE · Cis-heme D hydroxychlorin gamma-spirolactone 17R, 18S · ligand · 4 copies · chains A, D, B, C
H2S · Hydrosulfuric acid · ion · 4 copies · chains A, B, C, D

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	496	0.89	0.96	60	empty
2	494	0.88	0.95	56	empty
3	371	0.86	0.95	45	empty
4	290	0.86	0.97	47	HDD, HDE
5	286	0.85	0.96	49	HDD, HDE

Interfaces

6 interfaces between chains.

A–D · 6243 Å² buried · 121 hydrogen bonds · protein-protein
B–C · 6202 Å² buried · 116 hydrogen bonds · protein-protein
B–D · 5904 Å² buried · 80 hydrogen bonds · protein-protein
A–C · 5881 Å² buried · 81 hydrogen bonds · protein-protein
C–D · 2287 Å² buried · 42 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 4 covalent (covalent ligand).

Compared structures

3PQ2 · Structure of I274C variant of E. coli KatE[] - Images 1-6 · 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 3PQ2 · PDBe 3PQ2 · UniProt P21179

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