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Crystal structure of DCOH1THR51SER

Analyse Crystal structure of DCOH1THR51SER in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 3HXA
Type: protein
Length: 796 residues
Chains: 8
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Pterin-4-alpha-carbinolamine dehydratase
EC: 4.2.1.96
UniProt: P61459
Ligands: SO4
Pockets: 8 · best druggability 0.43

Structure

x-ray diffraction · 4 distinct chains · 45% helix, 21% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Pterin-4-alpha-carbinolamine dehydratase (EC 4.2.1.96)	protein	100	45% helix, 21% strand	P61459
B, G	Pterin-4-alpha-carbinolamine dehydratase (EC 4.2.1.96)	protein	99	43% helix, 21% strand	P61459
C	Pterin-4-alpha-carbinolamine dehydratase (EC 4.2.1.96)	protein	98	44% helix, 21% strand	P61459
D, E, F, H	Pterin-4-alpha-carbinolamine dehydratase (EC 4.2.1.96)	protein	100	48% helix, 21% strand	P61459

Ligands and binding sites

SO4 · Sulfate ion · ion · 8 copies · chains A, B, C, D, E, F, G, H
GOL · Glycerol · additive · 8 copies · chains A, C, D, E, F, G, H

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

Pockets

8 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	166	0.43	0.75	30	empty
2	101	0.42	0.78	16	empty
3	125	0.40	0.75	19	empty
4	79	0.35	0.76	16	SO4
5	75	0.33	0.75	15	SO4

Interfaces

14 interfaces between chains.

A–B · 720 Å² buried · 8 hydrogen bonds · protein-protein
G–H · 719 Å² buried · 8 hydrogen bonds · protein-protein
E–F · 714 Å² buried · 7 hydrogen bonds · protein-protein
C–D · 711 Å² buried · 8 hydrogen bonds · protein-protein
F–H · 545 Å² buried · 7 hydrogen bonds · protein-protein

Compared structures

3HXA · Crystal Structure of DCoH1Thr51Ser · the same entry in another collection · chain H against H, TM-score 1.00
P61459 · AlphaFold monomer V2.0 prediction for pterin-4-alpha-carbinolamine dehydratase (P61459) · 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 P61459
Elsewhere: RCSB PDB 3HXA · PDBe 3HXA · UniProt P61459

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