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Staphylococcus aureus 7,8-dihydro-6-hydroxymethylpterin- pyrophosphokinase in complex with ampcpp and an inhibitor

Analyse Staphylococcus aureus 7,8-dihydro-6-hydroxymethylpterin- pyrophosphokinase in… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 4CRJ
Type: protein
Length: 159 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: 7,8-dihydro-6-hydroxymethylpterin-pyrophosphokinase (hppk)
EC: 2.7.6.3
UniProt: C8MLE4
Ligands: APC, YH5, MG, NO3
Pockets: 1 · best druggability 0.64

Structure

x-ray diffraction · 1 distinct chain · 29% helix, 30% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	7,8-dihydro-6-hydroxymethylpterin-pyrophosphokinase (hppk) (EC 2.7.6.3)	protein	159	29% helix, 30% strand	C8MLE4

Ligands and binding sites

APC · Diphosphomethylphosphonic acid adenosyl ester · ligand · chains A
YH5 · 2-amino-8-{[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl}-1,9-dihydro-6H-purin-6-one · ligand · chains A
MG · Magnesium ion · metal · 2 copies · chains A
NO3 · Nitrate ion · ion · 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	332	0.64	0.80	40	APC, MG, YH5

Compared structures

4CRJ · Staphylococcus aureus 7,8-Dihydro-6-hydroxymethylpterin- pyrophosphokinase in complex… · the same entry in another collection · chain A against A, TM-score 1.00

Analyse

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Every structure of UniProt C8MLE4
Elsewhere: RCSB PDB 4CRJ · PDBe 4CRJ · UniProt C8MLE4

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