MolNFT v1 · #66530 · protein

Crystal structure of E. COLI HPPK(F123A) in complex with mgampcpp

3HT0: “Crystal structure of E. COLI HPPK(F123A) in complex with mgampcpp”. X-ray diffraction, 3 ligands (APC, MG, CL), 2 pockets (best druggability 0.45). MolNFT v1 #66530 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 3HT0
Type: protein
Length: 158 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Hppk
EC: 2.7.6.3
UniProt: P26281
Ligands: APC, MG, CL
Pockets: 2 · best druggability 0.45

Structure

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

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Hppk (EC 2.7.6.3)	protein	158	30% helix, 30% strand	P26281

Ligands and binding sites

APC · Diphosphomethylphosphonic acid adenosyl ester · ligand · chains A
MG · Magnesium ion · metal · 2 copies · chains A
CL · Chloride ion · ion · chains A

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

Pockets

2 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	142	0.45	0.77	21	empty
2	55	0.28	0.74	12	empty

Compared structures

3HT0 · Crystal structure of E. coli HPPK(F123A) in complex with MgAMPCPP · the same entry in another collection · chain A against A, TM-score 1.00
P26281 · AlphaFold monomer V2.0 prediction for 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine… · a predicted model of the same protein · chain A against A, TM-score 0.91

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 P26281
Elsewhere: RCSB PDB 3HT0 · PDBe 3HT0 · UniProt P26281

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