Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T79724 Target Info
Target Name Bacterial Hydroxymethyl-dihydropterin pyrophosphokinase (Bact folK)
Synonyms PPPK; HPPK; 7,8-dihydro-6-hydroxymethylpterin-pyrophosphokinase; 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase; 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase
Target Type Literature-reported Target
Gene Name Bact folK
Biochemical Class Kinase
UniProt ID
HPPK_ECOLI
Ligand General Information  Top
Ligand Name Adenosine triphosphate Ligand Info
Canonical SMILES C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
InChI 1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKey ZKHQWZAMYRWXGA-KQYNXXCUSA-N
PubChem Compound ID 5957
Drug Binding Sites of Target  Top
PDB ID: 5ETN      E. coli 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase complexed with AMPCPP and inhibitor at 1.40 angstrom resolution
Method X-ray diffraction Resolution 1.40 Å Mutation No [1]
PDB Sequence
MTVAYIAIGS
9
NLASPLEQVN
19
AALKALGDIP
29
ESHILTVSSF
39
YRTPPLGPQD
49

QPDYLNAAVA
59
LETSLAPEEL
69
LNHTQRIELQ
79
QGRVRKAERW
89
GPRTLDLDIM
99

LFGNEVINTE
109
RLTVPHYDMK
119
NRGFMLWPLF
129
EIAPELVFPD
139
GEMLRQILHT
149

RAFDKLNKW
Residue
Distance (Å)
LEU70
3.752
GLN74
3.330
ARG82
2.916
ARG84
2.550
TRP89
3.110
ARG92
3.179
ASP95
3.406
LEU96
3.899
ASP97
3.318
Residue
Distance (Å)
ILE98
2.721
MET99
4.913
ARG110
2.867
LEU111
3.668
THR112
3.036
VAL113
3.892
HIS115
3.179
TYR116
2.830
ARG121
2.806
PDB ID: 5ETL      E. coli 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase complexed with AMPCPP and inhibitor at 1.82 angstrom resolution
Method X-ray diffraction Resolution 1.82 Å Mutation No [1]
PDB Sequence
SAMTVAYIAI
7
GSNLASPLEQ
17
VNAALKALGD
27
IPESHILTVS
37
SFYRTPPLGP
47

QDQPDYLNAA
57
VALETSLAPE
67
ELLNHTQRIE
77
LQQGRVRKRT
93
LDLDIMLFGN
103

EVINTERLTV
113
PHYDMKNRGF
123
MLWPLFEIAP
133
ELVFPDGEML
143
RQILHTRAFD
153

KLNKW
Residue
Distance (Å)
LEU70
3.710
GLN74
3.373
ARG82
2.780
ARG84
2.732
ARG92
2.686
ASP95
3.273
LEU96
3.822
ASP97
3.250
ILE98
2.746
Residue
Distance (Å)
MET99
4.945
ARG110
2.793
LEU111
3.685
THR112
2.961
VAL113
3.887
HIS115
3.114
TYR116
2.495
ARG121
2.788
References  Top
REF 1 Structural Basis for the Selective Binding of Inhibitors to 6-Hydroxymethyl-7,8-dihydropterin Pyrophosphokinase from Staphylococcus aureus and Escherichia coli. J Med Chem. 2016 Jun 9;59(11):5248-63.

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