Binding Site Information of Target

Content Navigation (  All   None )                                      
Target 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
Drug Binding Sites of Target  Top
Ligand Name: Adenosine monophosphate Ligand Info
Structure Description CRYSTAL STRUCTURE OF A TERNARY COMPLEX OF E. COLI HPPK WITH AMP AND 6-HYDROXYMETHYLPTERIN-DIPHOSPHATE AT 1.56 ANGSTROM RESOLUTION PDB:1RAO
Method X-ray diffraction Resolution 1.56 Å Mutation No [1]
PDB Sequence
TVAYIAIGSN
10
LASPLEQVNA
20
ALKALGDIPE
30
SHILTVSSFY
40
RTPPLGPQDQ
50

PDYLNAAVAL
60
ETSLAPEELL
70
NHTQRIELQQ
80
GRVRKAERWG
90
PRTLDLDIML
100

FGNEVINTER
110
LTVPHYDMKN
120
RGFMLWPLFE
130
IAPELVFPDG
140
EMLRQILHTR
150

AFDKLNKW
Residue
Distance (Å)
LEU70
3.639
GLN74
3.558
GLU77
4.221
ARG92
2.626
ASP95
4.297
LEU96
3.941
ASP97
3.333
ILE98
2.821
Residue
Distance (Å)
MET99
4.982
GLU109
4.799
ARG110
2.559
LEU111
3.569
THR112
2.843
VAL113
3.965
HIS115
4.522
Ligand Name: Thioguanine Ligand Info
Structure Description The Identification, Analysis and Structure-Based Development of Novel Inhibitors of 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase PDB:4M5M
Method X-ray diffraction Resolution 1.12 Å Mutation No [2]
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)
GLY8
3.870
THR42
2.894
PRO43
3.035
PRO44
3.606
LEU45
2.877
GLY46
4.902
GLN50
4.183
Residue
Distance (Å)
TYR53
3.371
ASN55
2.903
TRP89
3.402
GLY90
4.531
ARG92
3.880
ASP95
4.059
PHE123
3.607
Ligand Name: Adenosine triphosphate Ligand Info
Structure Description E. coli 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase complexed with AMPCPP and inhibitor at 1.40 angstrom resolution PDB:5ETN
Method X-ray diffraction Resolution 1.40 Å Mutation No [3]
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
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ATP or .ATP2 or .ATP3 or :3ATP;style chemicals stick;color identity;select .A:70 or .A:74 or .A:82 or .A:84 or .A:89 or .A:92 or .A:95 or .A:96 or .A:97 or .A:98 or .A:99 or .A:110 or .A:111 or .A:112 or .A:113 or .A:115 or .A:116 or .A:121; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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
Click to View More Binding Site Information of This Target and Ligand Pair
Ligand Name: 6-Hydroxymethylpterin Ligand Info
Structure Description Crystal structure of E. coli HPPK in complex with MgAMPCPP and 6-hydroxymethylpterin/6-carboxypterin PDB:3IP0
Method X-ray diffraction Resolution 0.89 Å Mutation No [4]
PDB Sequence
TVAYIAIGSN
10
LASPLEQVNA
20
ALKALGDIPE
30
SHILTVSSFY
40
RTPPLGPQDQ
50

PDYLNAAVAL
60
ETSLAPEELL
70
NHTQRIELQQ
80
GRVRKAERWG
90
PRTLDLDIML
100

FGNEVINTER
110
LTVPHYDMKN
120
RGFMLWPLFE
130
IAPELVFPDG
140
EMLRQILHTR
150

AFDKLNKW
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HHR or .HHR2 or .HHR3 or :3HHR;style chemicals stick;color identity;select .A:8 or .A:42 or .A:43 or .A:44 or .A:45 or .A:46 or .A:52 or .A:53 or .A:55 or .A:89 or .A:92 or .A:95 or .A:97 or .A:116 or .A:121 or .A:123; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLY8
3.452
THR42
2.531
PRO43
2.338
PRO44
2.902
LEU45
2.214
GLY46
3.896
ASP52
4.821
TYR53
2.764
Residue
Distance (Å)
ASN55
1.854
TRP89
2.246
ARG92
2.041
ASP95
2.600
ASP97
4.033
TYR116
4.758
ARG121
2.756
PHE123
2.812
Click to View More Binding Site Information of This Target and Ligand Pair
Ligand Name: [3H]alphabeta-meATP Ligand Info
Structure Description Crystal structure of E. coli HPPK in complex with MgAMPCPP and 6-hydroxymethylpterin/6-carboxypterin PDB:3IP0
Method X-ray diffraction Resolution 0.89 Å Mutation No [4]
PDB Sequence
TVAYIAIGSN
10
LASPLEQVNA
20
ALKALGDIPE
30
SHILTVSSFY
40
RTPPLGPQDQ
50

PDYLNAAVAL
60
ETSLAPEELL
70
NHTQRIELQQ
80
GRVRKAERWG
90
PRTLDLDIML
100

FGNEVINTER
110
LTVPHYDMKN
120
RGFMLWPLFE
130
IAPELVFPDG
140
EMLRQILHTR
150

AFDKLNKW
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .APC or .APC2 or .APC3 or :3APC;style chemicals stick;color identity;select .A:70 or .A:73 or .A:74 or .A:77 or .A:82 or .A:84 or .A:88 or .A:89 or .A:92 or .A:95 or .A:96 or .A:97 or .A:98 or .A:99 or .A:109 or .A:110 or .A:111 or .A:112 or .A:113 or .A:114 or .A:115 or .A:116 or .A:117 or .A:121 or .A:124; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
LEU70
2.269
THR73
4.849
GLN74
1.812
GLU77
3.942
ARG82
4.375
ARG84
2.227
ARG88
3.996
TRP89
3.610
ARG92
2.445
ASP95
2.073
LEU96
3.052
ASP97
2.437
ILE98
2.168
Residue
Distance (Å)
MET99
4.496
GLU109
4.432
ARG110
2.422
LEU111
2.688
THR112
2.143
VAL113
2.258
PRO114
4.665
HIS115
2.501
TYR116
1.552
ASP117
3.813
ARG121
1.814
MET124
4.833
Click to View More Binding Site Information of This Target and Ligand Pair
Ligand Name: 6-Hydroxymethyl-7,8-Dihydropterin Ligand Info
Structure Description Crystal structure of E. coli HPPK(D97A) in complex with MgAMPCPP and 6-hydroxymethyl-7,8-dihydropterin PDB:3ILO
Method X-ray diffraction Resolution 1.10 Å Mutation Yes [5]
PDB Sequence
TVAYIAIGSN
10
LASPLEQVNA
20
ALKALGDIPE
30
SHILTVSSFY
40
RTPPLGPQDQ
50

PDYLNAAVAL
60
ETSLAPEELL
70
NHTQRIELQQ
80
GRVRKAERWG
90
PRTLDLAIML
100

FGNEVINTER
110
LTVPHYDMKN
120
RGFMLWPLFE
130
IAPELVFPDG
140
EMLRQILHTR
150

AFDKLNKW
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PH2 or .PH22 or .PH23 or :3PH2;style chemicals stick;color identity;select .A:8 or .A:42 or .A:43 or .A:44 or .A:45 or .A:50 or .A:53 or .A:55 or .A:89 or .A:90 or .A:92 or .A:121 or .A:123; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLY8
4.148
THR42
2.884
PRO43
2.821
PRO44
3.722
LEU45
2.928
GLN50
4.895
TYR53
3.289
Residue
Distance (Å)
ASN55
2.845
TRP89
3.330
GLY90
4.678
ARG92
3.172
ARG121
4.125
PHE123
3.208
Click to View More Binding Site Information of This Target and Ligand Pair
Ligand Name: [Pterin-6-Yl Methanyl]-Phosphonophosphate Ligand Info
Structure Description CRYSTAL STRUCTURE OF A BINARY COMPLEX OF E. COLI HPPK WITH 6-HYDROXYMETHYLPTERIN-DIPHOSPHATE AT 1.35 ANGSTROM RESOLUTION PDB:1RB0
Method X-ray diffraction Resolution 1.35 Å Mutation No [1]
PDB Sequence
TVAYIAIGSN
10
LASPLEQVNA
20
ALKALGDIPE
30
SHILTVSSFY
40
RTPPLGPQDQ
50

PDYLNAAVAL
60
ETSLAPEELL
70
NHTQRIELQQ
80
GRVRKAERWG
90
PRTLDLDIML
100

FGNEVINTER
110
LTVPHYDMKN
120
RGFMLWPLFE
130
IAPELVFPDG
140
EMLRQILHTR
150

AFDKLNKW
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HH2 or .HH22 or .HH23 or :3HH2;style chemicals stick;color identity;select .A:8 or .A:42 or .A:43 or .A:44 or .A:45 or .A:46 or .A:53 or .A:55 or .A:88 or .A:89 or .A:90 or .A:91 or .A:95 or .A:97 or .A:115 or .A:116 or .A:121 or .A:123; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLY8
3.784
THR42
2.545
PRO43
2.497
PRO44
3.327
LEU45
2.772
GLY46
4.226
TYR53
3.203
ASN55
2.707
ARG88
3.356
Residue
Distance (Å)
TRP89
3.570
GLY90
2.620
PRO91
3.024
ASP95
3.223
ASP97
4.442
HIS115
4.656
TYR116
2.867
ARG121
2.557
PHE123
3.267
Click to View More Binding Site Information of This Target and Ligand Pair
Ligand Name: adenosine diphosphate Ligand Info
Structure Description CRYSTAL STRUCTURE OF BINARY COMPLEX OF 6-HYDROXYMETHYL-7,8-DIHYDROPTERIN PYROPHOSPHOKINASE WITH ADENOSINE-5'-DIPHOSPHATE PDB:1EQM
Method X-ray diffraction Resolution 1.50 Å Mutation No [6]
PDB Sequence
TVAYIAIGSN
10
LASPLEQVNA
20
ALKALGDIPE
30
SHILTVSSFY
40
RTPPLGPQDQ
50

PDYLNAAVAL
60
ETSLAPEELL
70
NHTQRIELQQ
80
GRVRKAERWG
90
PRTLDLDIML
100

FGNEVINTER
110
LTVPHYDMKN
120
RGFMLWPLFE
130
IAPELVFPDG
140
EMLRQILHTR
150

AFDKLNKW
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ADP or .ADP2 or .ADP3 or :3ADP;style chemicals stick;color identity;select .A:70 or .A:74 or .A:77 or .A:92 or .A:95 or .A:96 or .A:97 or .A:98 or .A:109 or .A:110 or .A:111 or .A:112 or .A:113 or .A:115; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
LEU70
3.396
GLN74
3.615
GLU77
4.023
ARG92
3.664
ASP95
3.460
LEU96
3.988
ASP97
2.430
Residue
Distance (Å)
ILE98
3.023
GLU109
4.895
ARG110
2.795
LEU111
3.338
THR112
3.108
VAL113
3.975
HIS115
4.801
Ligand Name: Pterin-6-carboxylic acid Ligand Info
Structure Description Crystal structure of E. coli HPPK in complex with MgAMPCPP and 6-hydroxymethylpterin/6-carboxypterin PDB:3IP0
Method X-ray diffraction Resolution 0.89 Å Mutation No [4]
PDB Sequence
TVAYIAIGSN
10
LASPLEQVNA
20
ALKALGDIPE
30
SHILTVSSFY
40
RTPPLGPQDQ
50

PDYLNAAVAL
60
ETSLAPEELL
70
NHTQRIELQQ
80
GRVRKAERWG
90
PRTLDLDIML
100

FGNEVINTER
110
LTVPHYDMKN
120
RGFMLWPLFE
130
IAPELVFPDG
140
EMLRQILHTR
150

AFDKLNKW
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HHS or .HHS2 or .HHS3 or :3HHS;style chemicals stick;color identity;select .A:8 or .A:42 or .A:43 or .A:44 or .A:45 or .A:46 or .A:52 or .A:53 or .A:55 or .A:89 or .A:90 or .A:92 or .A:95 or .A:97 or .A:121 or .A:123; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLY8
3.166
THR42
2.024
PRO43
2.310
PRO44
2.554
LEU45
2.459
GLY46
4.059
ASP52
4.702
TYR53
2.667
Residue
Distance (Å)
ASN55
1.846
TRP89
2.270
GLY90
4.714
ARG92
1.618
ASP95
2.321
ASP97
4.132
ARG121
3.860
PHE123
3.180
Ligand Name: Pterin Ligand Info
Structure Description Crystal structure of E. coli HPPK(Q50A) in complex with MgAMPCPP and pterin PDB:3HD2
Method X-ray diffraction Resolution 1.10 Å Mutation Yes [7]
PDB Sequence
TVAYIAIGSN
10
LASPLEQVNA
20
ALKALGDIPE
30
SHILTVSSFY
40
RTPPLGPQDA
50

PDYLNAAVAL
60
ETSLAPEELL
70
NHTQRIELQQ
80
GRVRKAERWG
90
PRTLDLDIML
100

FGNEVINTER
110
LTVPHYDMKN
120
RGFMLWPLFE
130
IAPELVFPDG
140
EMLRQILHTR
150

AFDKLNKW
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PE0 or .PE02 or .PE03 or :3PE0;style chemicals stick;color identity;select .A:8 or .A:42 or .A:43 or .A:44 or .A:45 or .A:53 or .A:55 or .A:95 or .A:121 or .A:123; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLY8
4.199
THR42
2.815
PRO43
3.017
PRO44
4.444
LEU45
3.879
Residue
Distance (Å)
TYR53
3.383
ASN55
2.603
ASP95
4.655
ARG121
4.571
PHE123
3.098
Ligand Name: ((2-(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridine-6-carboxamido)-N-(2-((((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)amino)-2-oxoethyl)acetamido)methyl)phosphonic acid Ligand Info
Structure Description Crystal structure of Escherichia coli HPPK in complex with bisubstrate analogue inhibitor HP-39 (J1F) PDB:6AN4
Method X-ray diffraction Resolution 1.47 Å Mutation No [8]
PDB Sequence
TVAYIAIGSN
10
LASPLEQVNA
20
ALKALGDIPE
30
SHILTVSSFY
40
RTPPLGPQDQ
50

PDYLNAAVAL
60
ETSLAPEELL
70
NHTQRIELQQ
80
GRVPRTLDLD
97
IMLFGNEVIN
107

TERLTVPHYD
117
MKNRGFMLWP
127
LFEIAPELVF
137
PDGEMLRQIL
147
HTRAFDKLNK
157

W
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .J1F or .J1F2 or .J1F3 or :3J1F;style chemicals stick;color identity;select .A:8 or .A:42 or .A:43 or .A:44 or .A:45 or .A:46 or .A:47 or .A:53 or .A:55 or .A:70 or .A:73 or .A:74 or .A:77 or .A:82 or .A:92 or .A:95 or .A:96 or .A:97 or .A:98 or .A:99 or .A:110 or .A:111 or .A:112 or .A:113 or .A:114 or .A:115 or .A:116 or .A:121 or .A:123 or .A:124; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLY8
3.306
THR42
1.893
PRO43
1.963
PRO44
2.584
LEU45
2.130
GLY46
4.110
PRO47
3.665
TYR53
2.186
ASN55
1.882
LEU70
2.261
THR73
4.576
GLN74
1.965
GLU77
2.520
ARG82
1.873
ARG92
2.824
Residue
Distance (Å)
ASP95
2.966
LEU96
2.335
ASP97
2.254
ILE98
2.055
MET99
4.233
ARG110
3.275
LEU111
2.772
THR112
2.139
VAL113
2.194
PRO114
4.908
HIS115
2.215
TYR116
1.690
ARG121
2.037
PHE123
3.086
MET124
4.318
Ligand Name: 5'-{[(2R,4R)-1-{2-[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridine-6-carbonyl)amino]ethyl}-2-carboxypiperidin-4-yl]sulfonyl}-5'-deoxyadenosine Ligand Info
Structure Description Crystal structure of Escherichia coli HPPK in complex with bisubstrate inhibitor HP-75 PDB:7KDR
Method X-ray diffraction Resolution 1.49 Å Mutation No [9]
PDB Sequence
TVAYIAIGSN
10
LASPLEQVNA
20
ALKALGDIPE
30
SHILTVSSFY
40
RTPPLGPQDQ
50

PDYLNAAVAL
60
ETSLAPEELL
70
NHTQRIELQQ
80
GRVRKAERWG
90
PRTLDLDIML
100

FGNEVINTER
110
LTVPHYDMKN
120
RGFMLWPLFE
130
IAPELVFPDG
140
EMLRQILHTR
150

AFDKLNKW
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .J1L or .J1L2 or .J1L3 or :3J1L;style chemicals stick;color identity;select .A:8 or .A:9 or .A:42 or .A:43 or .A:44 or .A:45 or .A:46 or .A:47 or .A:50 or .A:52 or .A:53 or .A:55 or .A:70 or .A:73 or .A:74 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:91 or .A:92 or .A:95 or .A:96 or .A:97 or .A:98 or .A:99 or .A:109 or .A:110 or .A:111 or .A:112 or .A:113 or .A:114 or .A:115 or .A:116 or .A:117 or .A:121 or .A:123; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLY8
3.267
SER9
4.987
THR42
2.773
PRO43
2.482
PRO44
2.582
LEU45
2.174
GLY46
4.085
PRO47
3.987
GLN50
3.377
ASP52
4.955
TYR53
2.482
ASN55
2.000
LEU70
2.359
THR73
4.798
GLN74
2.452
ALA86
4.468
GLU87
4.864
ARG88
4.844
TRP89
2.608
Residue
Distance (Å)
GLY90
3.047
PRO91
4.562
ARG92
2.007
ASP95
2.485
LEU96
3.072
ASP97
2.191
ILE98
2.280
MET99
4.516
GLU109
4.640
ARG110
2.191
LEU111
2.693
THR112
2.137
VAL113
2.459
PRO114
4.879
HIS115
2.398
TYR116
1.999
ASP117
4.986
ARG121
2.388
PHE123
2.939
Ligand Name: 5'-S-[(2R,4R)-1-{2-[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridine-6-carbonyl)amino]ethyl}-2-carboxypiperidin-4-yl]-5'-thioadenosine Ligand Info
Structure Description Crystal structure of Escherichia coli HPPK in complex with bisubstrate inhibitor HP-73 PDB:7KDO
Method X-ray diffraction Resolution 1.60 Å Mutation No [9]
PDB Sequence
TVAYIAIGSN
10
LASPLEQVNA
20
ALKALGDIPE
30
SHILTVSSFY
40
RTPPLGPQDQ
50

PDYLNAAVAL
60
ETSLAPEELL
70
NHTQRIELQQ
80
GRVERWGPRT
93
LDLDIMLFGN
103

EVINTERLTV
113
PHYDMKNRGF
123
MLWPLFEIAP
133
ELVFPDGEML
143
RQILHTRAFD
153

KLNKW
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .H73 or .H732 or .H733 or :3H73;style chemicals stick;color identity;select .A:8 or .A:42 or .A:43 or .A:44 or .A:45 or .A:46 or .A:47 or .A:50 or .A:52 or .A:53 or .A:55 or .A:70 or .A:73 or .A:74 or .A:77 or .A:87 or .A:88 or .A:89 or .A:90 or .A:91 or .A:92 or .A:95 or .A:96 or .A:97 or .A:98 or .A:99 or .A:109 or .A:110 or .A:111 or .A:112 or .A:113 or .A:114 or .A:115 or .A:116 or .A:117 or .A:121 or .A:123 or .A:124; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLY8
3.222
THR42
2.384
PRO43
2.649
PRO44
2.775
LEU45
2.173
GLY46
3.949
PRO47
4.569
GLN50
4.194
ASP52
4.879
TYR53
2.284
ASN55
1.881
LEU70
2.873
THR73
4.743
GLN74
2.241
GLU77
3.229
GLU87
4.327
ARG88
3.277
TRP89
2.371
GLY90
3.011
Residue
Distance (Å)
PRO91
4.597
ARG92
2.876
ASP95
1.885
LEU96
2.853
ASP97
2.228
ILE98
2.186
MET99
4.364
GLU109
4.722
ARG110
2.721
LEU111
2.774
THR112
2.189
VAL113
2.499
PRO114
4.555
HIS115
1.946
TYR116
1.865
ASP117
4.927
ARG121
2.269
PHE123
2.867
MET124
4.887
Ligand Name: 5'-{[2-({n-[(2-Amino-7,7-Dimethyl-4-Oxo-3,4,7,8-Tetrahydropteridin-6-Yl)carbonyl]glycyl}amino)ethyl]sulfonyl}-5'-Deoxyadenosine Ligand Info
Structure Description Crystal structure of E. coli HPPK in complex with bisubstrate analogue inhibitor J1D (HP26) PDB:4F7V
Method X-ray diffraction Resolution 1.73 Å Mutation No [10]
PDB Sequence
TVAYIAIGSN
10
LASPLEQVNA
20
ALKALGDIPE
30
SHILTVSSFY
40
RTPPLGPQDQ
50

PDYLNAAVAL
60
ETSLAPEELL
70
NHTQRIELQQ
80
GRVRKAERWG
90
PRTLDLDIML
100

FGNEVINTER
110
LTVPHYDMKN
120
RGFMLWPLFE
130
IAPELVFPDG
140
EMLRQILHTR
150

AFDKLNKW
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .J1D or .J1D2 or .J1D3 or :3J1D;style chemicals stick;color identity;select .A:8 or .A:42 or .A:43 or .A:44 or .A:45 or .A:53 or .A:55 or .A:70 or .A:74 or .A:77 or .A:85 or .A:87 or .A:88 or .A:89 or .A:90 or .A:92 or .A:95 or .A:96 or .A:97 or .A:98 or .A:110 or .A:111 or .A:112 or .A:113 or .A:115 or .A:116 or .A:121 or .A:123; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLY8
4.040
THR42
2.689
PRO43
3.001
PRO44
3.936
LEU45
2.987
TYR53
3.297
ASN55
2.788
LEU70
3.554
GLN74
3.428
GLU77
2.621
LYS85
3.240
GLU87
4.865
ARG88
3.779
TRP89
3.573
Residue
Distance (Å)
GLY90
3.677
ARG92
3.276
ASP95
3.386
LEU96
3.371
ASP97
3.430
ILE98
2.906
ARG110
3.206
LEU111
3.660
THR112
2.987
VAL113
3.888
HIS115
4.566
TYR116
3.614
ARG121
2.974
PHE123
3.277
Ligand Name: 6-(Adenosine tetraphosphate-methyl)-7,8-dihydropterin Ligand Info
Structure Description CRYSTAL STRUCTURE OF 6-HYDROXYMETHYL-7,8-DIHYDROPTERIN PYROPHOSPHOKINASE COMPLEXED WITH HP4A, THE TWO-SUBSTRATE-MIMICKING INHIBITOR PDB:1EX8
Method X-ray diffraction Resolution 1.85 Å Mutation No [11]
PDB Sequence
TVAYIAIGSN
10
LASPLEQVNA
20
ALKALGDIPE
30
SHILTVSSFY
40
RTPPLGPQDQ
50

PDYLNAAVAL
60
ETSLAPEELL
70
NHTQRIELQQ
80
GRVRKAERWG
90
PRTLDLDIML
100

FGNEVINTER
110
LTVPHYDMKN
120
RGFMLWPLFE
130
IAPELVFPDG
140
EMLRQILHTR
150

AFDKLNKW
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .A4P or .A4P2 or .A4P3 or :3A4P;style chemicals stick;color identity;select .A:8 or .A:42 or .A:43 or .A:44 or .A:45 or .A:46 or .A:53 or .A:55 or .A:70 or .A:74 or .A:82 or .A:84 or .A:87 or .A:88 or .A:89 or .A:90 or .A:92 or .A:95 or .A:96 or .A:97 or .A:98 or .A:99 or .A:110 or .A:111 or .A:112 or .A:113 or .A:115 or .A:121 or .A:123; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLY8
4.143
THR42
2.816
PRO43
2.907
PRO44
3.993
LEU45
3.224
GLY46
4.692
TYR53
3.470
ASN55
2.840
LEU70
3.871
GLN74
3.290
ARG82
2.929
ARG84
3.261
GLU87
4.930
ARG88
3.112
TRP89
3.075
Residue
Distance (Å)
GLY90
4.901
ARG92
2.707
ASP95
3.858
LEU96
4.136
ASP97
3.263
ILE98
2.761
MET99
4.929
ARG110
2.754
LEU111
3.496
THR112
2.910
VAL113
3.582
HIS115
3.618
ARG121
2.895
PHE123
3.289
Ligand Name: 5'-S-[1-(2-{[(2-Amino-7,7-Dimethyl-4-Oxo-3,4,7,8-Tetrahydropteridin-6-Yl)carbonyl]amino}ethyl)piperidin-4-Yl]-5'-Thioadenosine Ligand Info
Structure Description Crystal structure of E. coli HPPK in complex with bisubstrate analogue inhibitor J1C PDB:3UDV
Method X-ray diffraction Resolution 1.88 Å Mutation No [12]
PDB Sequence
TVAYIAIGSN
10
LASPLEQVNA
20
ALKALGDIPE
30
SHILTVSSFY
40
RTPPLGPQDQ
50

PDYLNAAVAL
60
ETSLAPEELL
70
NHTQRIELQQ
80
GRERWGPRTL
94
DLDIMLFGNE
104

VINTERLTVP
114
HYDMKNRGFM
124
LWPLFEIAPE
134
LVFPDGEMLR
144
QILHTRAFDK
154

LNKW
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .J1C or .J1C2 or .J1C3 or :3J1C;style chemicals stick;color identity;select .A:8 or .A:42 or .A:43 or .A:44 or .A:45 or .A:53 or .A:55 or .A:70 or .A:74 or .A:77 or .A:87 or .A:88 or .A:89 or .A:90 or .A:92 or .A:95 or .A:96 or .A:97 or .A:98 or .A:99 or .A:110 or .A:111 or .A:112 or .A:113 or .A:115 or .A:121 or .A:123; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLY8
4.106
THR42
2.623
PRO43
3.121
PRO44
4.171
LEU45
2.999
TYR53
3.163
ASN55
2.766
LEU70
4.089
GLN74
3.128
GLU77
3.488
GLU87
4.834
ARG88
3.620
TRP89
3.414
GLY90
3.382
Residue
Distance (Å)
ARG92
3.444
ASP95
3.584
LEU96
3.900
ASP97
2.675
ILE98
2.775
MET99
4.995
ARG110
3.154
LEU111
3.700
THR112
2.968
VAL113
3.819
HIS115
3.996
ARG121
4.377
PHE123
3.588
Ligand Name: 5'-S-[1-(2-{[(2-Amino-7,7-Dimethyl-4-Oxo-3,4,7,8-Tetrahydropteridin-6-Yl)methyl]amino}ethyl)piperidin-4-Yl]-5'-Thioadenosine Ligand Info
Structure Description Crystal structure of E. coli HPPK in complex with bisubstrate analogue inhibitor J1B PDB:3UDE
Method X-ray diffraction Resolution 1.88 Å Mutation No [12]
PDB Sequence
TVAYIAIGSN
10
LASPLEQVNA
20
ALKALGDIPE
30
SHILTVSSFY
40
RTPPLGPQDQ
50

PDYLNAAVAL
60
ETSLAPEELL
70
NHTQRIELQQ
80
GRERWGPRTL
94
DLDIMLFGNE
104

VINTERLTVP
114
HYDMKNRGFM
124
LWPLFEIAPE
134
LVFPDGEMLR
144
QILHTRAFDK
154

LNKW
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .J1B or .J1B2 or .J1B3 or :3J1B;style chemicals stick;color identity;select .A:8 or .A:42 or .A:43 or .A:44 or .A:45 or .A:53 or .A:55 or .A:70 or .A:74 or .A:77 or .A:87 or .A:88 or .A:89 or .A:90 or .A:92 or .A:95 or .A:96 or .A:97 or .A:98 or .A:109 or .A:110 or .A:111 or .A:112 or .A:113 or .A:115 or .A:116 or .A:121 or .A:123; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLY8
4.098
THR42
2.823
PRO43
2.952
PRO44
4.050
LEU45
2.935
TYR53
3.529
ASN55
2.776
LEU70
3.699
GLN74
3.601
GLU77
3.876
GLU87
4.950
ARG88
4.062
TRP89
3.587
GLY90
3.677
Residue
Distance (Å)
ARG92
3.948
ASP95
3.343
LEU96
3.948
ASP97
2.556
ILE98
2.813
GLU109
4.931
ARG110
2.776
LEU111
3.648
THR112
2.909
VAL113
3.982
HIS115
3.861
TYR116
3.175
ARG121
4.067
PHE123
3.447
Ligand Name: 5'-S-[1-(2-{[(2-Amino-4-Oxo-3,4-Dihydropteridin-6-Yl)methyl]amino}ethyl)piperidin-4-Yl]-5'-Thioadenosine Ligand Info
Structure Description Crystal structure of E. coli HPPK in complex with bisubstrate analogue inhibitor J1A PDB:3UD5
Method X-ray diffraction Resolution 2.00 Å Mutation No [12]
PDB Sequence
TVAYIAIGSN
10
LASPLEQVNA
20
ALKALGDIPE
30
SHILTVSSFY
40
RTPPLGPQDQ
50

PDYLNAAVAL
60
ETSLAPEELL
70
NHTQRIELQQ
80
GRVRKAERWG
90
PRTLDLDIML
100

FGNEVINTER
110
LTVPHYDMKN
120
RGFMLWPLFE
130
IAPELVFPDG
140
EMLRQILHTR
150

AFDKLNKW
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .J1A or .J1A2 or .J1A3 or :3J1A;style chemicals stick;color identity;select .A:8 or .A:42 or .A:43 or .A:44 or .A:45 or .A:53 or .A:55 or .A:70 or .A:74 or .A:92 or .A:95 or .A:96 or .A:97 or .A:98 or .A:109 or .A:110 or .A:111 or .A:112 or .A:113 or .A:115 or .A:116 or .A:121 or .A:123; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLY8
4.406
THR42
2.703
PRO43
2.806
PRO44
3.909
LEU45
3.444
TYR53
3.364
ASN55
2.892
LEU70
3.975
GLN74
3.571
ARG92
4.322
ASP95
3.294
LEU96
4.010
Residue
Distance (Å)
ASP97
3.291
ILE98
2.904
GLU109
4.795
ARG110
2.620
LEU111
3.547
THR112
2.981
VAL113
4.065
HIS115
4.274
TYR116
4.792
ARG121
4.027
PHE123
3.407
Ligand Name: [2-[(2-amino-7,7-dimethyl-4-oxo-3,8-dihydropteridine-6-carbonyl)amino]ethyl-[2-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]ethyl]amino]methylphosphonic acid Ligand Info
Structure Description Crystal structure of Escherichia coli HPPK in complex with bisubstrate analogue inhibitor HP-72 PDB:6AN6
Method X-ray diffraction Resolution 2.30 Å Mutation No [13]
PDB Sequence
TVAYIAIGSN
10
LASPLEQVNA
20
ALKALGDIPE
30
SHILTVSSFY
40
RTPPLGPQDQ
50

PDYLNAAVAL
60
ETSLAPEELL
70
NHTQRIELQQ
80
GRVRKAERWG
90
PRTLDLDIML
100

FGNEVINTER
110
LTVPHYDMKN
120
RGFMLWPLFE
130
IAPELVFPDG
140
EMLRQILHTR
150

AFDKLNKW
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .J1I or .J1I2 or .J1I3 or :3J1I;style chemicals stick;color identity;select .A:8 or .A:42 or .A:43 or .A:44 or .A:45 or .A:46 or .A:47 or .A:50 or .A:52 or .A:53 or .A:55 or .A:70 or .A:73 or .A:74 or .A:77 or .A:92 or .A:95 or .A:96 or .A:97 or .A:98 or .A:99 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:113 or .A:114 or .A:115 or .A:116 or .A:121 or .A:123; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLY8
3.415
THR42
1.779
PRO43
2.504
PRO44
2.044
LEU45
1.981
GLY46
3.576
PRO47
4.370
GLN50
2.691
ASP52
4.810
TYR53
2.593
ASN55
1.716
LEU70
2.858
THR73
4.873
GLN74
2.334
GLU77
4.258
ARG92
3.936
Residue
Distance (Å)
ASP95
2.703
LEU96
3.218
ASP97
2.309
ILE98
2.327
MET99
4.798
THR108
4.987
GLU109
3.742
ARG110
2.466
LEU111
2.747
THR112
2.080
VAL113
2.213
PRO114
4.498
HIS115
1.894
TYR116
1.747
ARG121
2.080
PHE123
2.891
Ligand Name: 2-Azanyl-8-[2-(4-Bromophenyl)-2-Oxidanylidene-Ethyl]sulfanyl-1,9-Dihydropurin-6-One Ligand Info
Structure Description E. coli 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase complexed with AMPCPP and inhibitor at 1.05 angstrom resolution PDB:5ETP
Method X-ray diffraction Resolution 1.05 Å Mutation No [3]
PDB Sequence
AMTVAYIAIG
8
SNLASPLEQV
18
NAALKALGDI
28
PESHILTVSS
38
FYRTPPLGPQ
48

DQPDYLNAAV
58
ALETSLAPEE
68
LLNHTQRIEL
78
QQGRVRKAER
88
WGPRTLDLDI
98

MLFGNEVINT
108
ERLTVPHYDM
118
KNRGFMLWPL
128
FEIAPELVFP
138
DGEMLRQILH
148

TRAFDKLNKW
158
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5RZ or .5RZ2 or .5RZ3 or :35RZ;style chemicals stick;color identity;select .A:8 or .A:42 or .A:43 or .A:44 or .A:45 or .A:46 or .A:50 or .A:53 or .A:55 or .A:89 or .A:92 or .A:95 or .A:117 or .A:121 or .A:123; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLY8
4.263
THR42
2.869
PRO43
2.889
PRO44
3.571
LEU45
2.858
GLY46
3.773
GLN50
4.772
TYR53
3.380
Residue
Distance (Å)
ASN55
2.887
TRP89
3.209
ARG92
4.307
ASP95
4.994
ASP117
3.934
ARG121
2.873
PHE123
2.985
Ligand Name: 4-[(2-Azanyl-6-Oxidanylidene-1,9-Dihydropurin-8-Yl)sulfanylmethyl]-3-Fluoranyl-Benzenecarbonitrile Ligand Info
Structure Description E. coli 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase complexed with AMPCPP and inhibitor at 1.07 angstrom resolution PDB:5ETO
Method X-ray diffraction Resolution 1.07 Å Mutation No [3]
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
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5RY or .5RY2 or .5RY3 or :35RY;style chemicals stick;color identity;select .A:8 or .A:42 or .A:43 or .A:44 or .A:45 or .A:46 or .A:50 or .A:53 or .A:55 or .A:89 or .A:92 or .A:117 or .A:121 or .A:123; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLY8
4.392
THR42
2.879
PRO43
2.851
PRO44
3.607
LEU45
2.845
GLY46
3.461
GLN50
4.964
Residue
Distance (Å)
TYR53
3.425
ASN55
2.885
TRP89
3.273
ARG92
4.488
ASP117
4.924
ARG121
3.152
PHE123
3.173
Ligand Name: 2-Amino-8-{[2-(4-Methylphenyl)-2-Oxoethyl]sulfanyl}-1,7-Dihydro-6h-Purin-6-One Ligand Info
Structure Description The Identification, Analysis and Structure-Based Development of Novel Inhibitors of 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase PDB:4M5I
Method X-ray diffraction Resolution 1.08 Å Mutation No [2]
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
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YH6 or .YH62 or .YH63 or :3YH6;style chemicals stick;color identity;select .A:8 or .A:42 or .A:43 or .A:44 or .A:45 or .A:46 or .A:50 or .A:53 or .A:55 or .A:89 or .A:92 or .A:117 or .A:121 or .A:123; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLY8
4.237
THR42
2.786
PRO43
2.814
PRO44
3.584
LEU45
2.844
GLY46
3.733
GLN50
4.882
Residue
Distance (Å)
TYR53
3.386
ASN55
2.871
TRP89
3.099
ARG92
4.205
ASP117
4.043
ARG121
3.156
PHE123
3.243
Ligand Name: 2-Amino-8-{[2-(2-Methylphenyl)-2-Oxoethyl]sulfanyl}-1,7-Dihydro-6h-Purin-6-One Ligand Info
Structure Description The Identification, Analysis and Structure-Based Development of Novel Inhibitors of 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase PDB:4M5L
Method X-ray diffraction Resolution 1.09 Å Mutation No [2]
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
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YH4 or .YH42 or .YH43 or :3YH4;style chemicals stick;color identity;select .A:8 or .A:42 or .A:43 or .A:44 or .A:45 or .A:46 or .A:53 or .A:55 or .A:89 or .A:117 or .A:121 or .A:123; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLY8
4.259
THR42
2.773
PRO43
2.783
PRO44
3.690
LEU45
2.862
GLY46
3.812
Residue
Distance (Å)
TYR53
3.459
ASN55
2.826
TRP89
3.118
ASP117
4.351
ARG121
3.208
PHE123
3.316
Ligand Name: 2-Azanyl-8-[(2-Fluorophenyl)methylsulfanyl]-1,9-Dihydropurin-6-One Ligand Info
Structure Description E. coli 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase complexed with AMPCPP and inhibitor at 1.09 angstrom resolution PDB:5ETK
Method X-ray diffraction Resolution 1.09 Å Mutation No [3]
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
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5RU or .5RU2 or .5RU3 or :35RU;style chemicals stick;color identity;select .A:8 or .A:42 or .A:43 or .A:44 or .A:45 or .A:46 or .A:50 or .A:53 or .A:55 or .A:89 or .A:92 or .A:95 or .A:117 or .A:121 or .A:123; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLY8
4.372
THR42
2.869
PRO43
2.869
PRO44
3.603
LEU45
2.820
GLY46
3.549
GLN50
4.881
TYR53
3.427
Residue
Distance (Å)
ASN55
2.879
TRP89
3.296
ARG92
4.304
ASP95
4.993
ASP117
4.785
ARG121
3.145
PHE123
3.160
Ligand Name: 4-{[(2-Amino-6-Oxo-6,9-Dihydro-1h-Purin-8-Yl)sulfanyl]methyl}benzonitrile Ligand Info
Structure Description The Identification, Analysis and Structure-Based Development of Novel Inhibitors of 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase PDB:4M5H
Method X-ray diffraction Resolution 1.11 Å Mutation No [2]
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
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YH2 or .YH22 or .YH23 or :3YH2;style chemicals stick;color identity;select .A:8 or .A:42 or .A:43 or .A:44 or .A:45 or .A:46 or .A:47 or .A:50 or .A:53 or .A:55 or .A:89 or .A:92 or .A:95 or .A:117 or .A:121 or .A:123; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLY8
4.390
THR42
2.801
PRO43
2.770
PRO44
3.637
LEU45
2.805
GLY46
3.497
PRO47
4.967
GLN50
4.951
Residue
Distance (Å)
TYR53
3.408
ASN55
2.798
TRP89
3.254
ARG92
4.381
ASP95
4.982
ASP117
4.761
ARG121
3.414
PHE123
3.321
Ligand Name: 2-Amino-8-{[2-(3-Methylphenyl)-2-Oxoethyl]sulfanyl}-1,9-Dihydro-6h-Purin-6-One Ligand Info
Structure Description The Identification, Analysis and Structure-Based Development of Novel Inhibitors of 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase PDB:4M5K
Method X-ray diffraction Resolution 1.30 Å Mutation No [2]
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
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YH3 or .YH32 or .YH33 or :3YH3;style chemicals stick;color identity;select .A:8 or .A:42 or .A:43 or .A:44 or .A:45 or .A:46 or .A:53 or .A:55 or .A:89 or .A:117 or .A:120 or .A:121 or .A:123; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLY8
4.216
THR42
2.756
PRO43
2.804
PRO44
3.648
LEU45
2.853
GLY46
3.735
TYR53
3.395
Residue
Distance (Å)
ASN55
2.850
TRP89
3.130
ASP117
3.364
ASN120
4.092
ARG121
3.268
PHE123
3.309
Ligand Name: 2-Amino-8-[(2-Oxo-2-Phenylethyl)sulfanyl]-1,9-Dihydro-6h-Purin-6-One Ligand Info
Structure Description The Identification, Analysis and Structure-Based Development of Novel Inhibitors of 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase PDB:4M5G
Method X-ray diffraction Resolution 1.31 Å Mutation No [2]
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
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YH1 or .YH12 or .YH13 or :3YH1;style chemicals stick;color identity;select .A:8 or .A:42 or .A:43 or .A:44 or .A:45 or .A:46 or .A:47 or .A:53 or .A:55 or .A:89 or .A:92 or .A:117 or .A:121 or .A:123; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLY8
4.199
THR42
2.760
PRO43
2.759
PRO44
3.601
LEU45
2.853
GLY46
3.759
PRO47
4.859
Residue
Distance (Å)
TYR53
3.386
ASN55
2.822
TRP89
3.121
ARG92
4.673
ASP117
3.993
ARG121
3.156
PHE123
3.305
Ligand Name: 2-Azanyl-8-[(4-Chlorophenyl)methylsulfanyl]-1,9-Dihydropurin-6-One Ligand Info
Structure Description E. coli 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase complexed with AMPCPP and inhibitor at 1.40 angstrom resolution PDB:5ETN
Method X-ray diffraction Resolution 1.40 Å Mutation No [3]
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
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5RX or .5RX2 or .5RX3 or :35RX;style chemicals stick;color identity;select .A:8 or .A:42 or .A:43 or .A:44 or .A:45 or .A:46 or .A:53 or .A:55 or .A:89 or .A:92 or .A:117 or .A:121 or .A:123; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLY8
4.336
THR42
2.917
PRO43
2.881
PRO44
3.586
LEU45
2.800
GLY46
3.667
TYR53
3.437
Residue
Distance (Å)
ASN55
2.790
TRP89
3.232
ARG92
4.530
ASP117
4.668
ARG121
3.687
PHE123
3.436
Ligand Name: 2-Azanyl-8-[(4-Fluorophenyl)methylsulfanyl]-1,7-Dihydropurin-6-One Ligand Info
Structure Description E. coli 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase complexed with AMPCPP and inhibitor at 1.46 angstrom resolution PDB:5ETM
Method X-ray diffraction Resolution 1.46 Å Mutation No [3]
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
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5RW or .5RW2 or .5RW3 or :35RW;style chemicals stick;color identity;select .A:8 or .A:42 or .A:43 or .A:44 or .A:45 or .A:46 or .A:50 or .A:53 or .A:55 or .A:89 or .A:92 or .A:95 or .A:117 or .A:121 or .A:123; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLY8
4.403
THR42
2.793
PRO43
2.804
PRO44
3.487
LEU45
2.813
GLY46
3.856
GLN50
4.884
TYR53
3.437
Residue
Distance (Å)
ASN55
2.934
TRP89
3.302
ARG92
3.736
ASP95
4.976
ASP117
4.368
ARG121
3.469
PHE123
3.334
Ligand Name: 2-Amino-8-{[2-(4-Methoxyphenyl)-2-Oxoethyl]sulfanyl}-1,9-Dihydro-6h-Purin-6-One Ligand Info
Structure Description The Identification, Analysis and Structure-Based Development of Novel Inhibitors of 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase PDB:4M5J
Method X-ray diffraction Resolution 1.70 Å Mutation No [2]
PDB Sequence
MTVAYIAIGS
9
NLASPLEQVN
19
AALKALGDIP
29
ESHILTVSSF
39
YRTPPLGPQD
49

QPDYLNAAVA
59
LETSLAPEEL
69
LNHTQRIELQ
79
QGRVRERWGP
91
RTLDLDIMLF
101

GNEVINTERL
111
TVPHYDMKNR
121
GFMLWPLFEI
131
APELVFPDGE
141
MLRQILHTRA
151

FDKLNKW
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YH5 or .YH52 or .YH53 or :3YH5;style chemicals stick;color identity;select .A:8 or .A:42 or .A:43 or .A:44 or .A:45 or .A:46 or .A:50 or .A:53 or .A:55 or .A:89 or .A:92 or .A:95 or .A:117 or .A:121 or .A:123; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLY8
4.067
THR42
2.708
PRO43
2.704
PRO44
3.507
LEU45
2.795
GLY46
3.807
GLN50
4.843
TYR53
3.337
Residue
Distance (Å)
ASN55
2.769
TRP89
3.038
ARG92
3.460
ASP95
4.898
ASP117
4.037
ARG121
3.235
PHE123
3.266
Ligand Name: 2-[(2-Azanyl-6-Oxidanylidene-3,9-Dihydropurin-8-Yl)sulfanylmethyl]benzenecarbonitrile Ligand Info
Structure Description E. coli 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase complexed with AMPCPP and inhibitor at 1.82 angstrom resolution PDB:5ETL
Method X-ray diffraction Resolution 1.82 Å Mutation No [3]
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
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5RV or .5RV2 or .5RV3 or :35RV;style chemicals stick;color identity;select .A:8 or .A:42 or .A:43 or .A:44 or .A:45 or .A:46 or .A:47 or .A:53 or .A:55 or .A:117 or .A:121 or .A:123; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLY8
4.521
THR42
2.914
PRO43
2.805
PRO44
3.914
LEU45
2.881
GLY46
3.625
Residue
Distance (Å)
PRO47
4.423
TYR53
3.323
ASN55
2.863
ASP117
4.747
ARG121
3.608
PHE123
3.282
Ligand Name: 2H-Purine-2-thione, 6-amino-1,3-dihydro- Ligand Info
Structure Description The Identification, Analysis and Structure-Based Development of Novel Inhibitors of 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase PDB:4M5N
Method X-ray diffraction Resolution 2.00 Å Mutation No [2]
PDB Sequence
HMTVAYIAIG
8
SNLASPLEQV
18
NAALKALGDI
28
PESHILTVSS
38
FYRTPPLGPQ
48

DQPDYLNAAV
58
ALETSLAPEE
68
LLNHTQRIEL
78
QQGRVRKAER
88
WGPRTLDLDI
98

MLFGNEVINT
108
ERLTVPHYDM
118
KNRGFMLWPL
128
FEIAPELVFP
138
DGEMLRQILH
148

TRAFDKLNKW
158
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YH7 or .YH72 or .YH73 or :3YH7;style chemicals stick;color identity;select .A:8 or .A:42 or .A:43 or .A:44 or .A:45 or .A:46 or .A:50 or .A:53 or .A:55 or .A:88 or .A:89 or .A:90 or .A:92 or .A:95 or .A:123; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLY8
3.823
THR42
3.075
PRO43
3.313
PRO44
3.586
LEU45
2.761
GLY46
4.898
GLN50
4.703
TYR53
3.338
Residue
Distance (Å)
ASN55
2.641
ARG88
4.977
TRP89
3.552
GLY90
4.956
ARG92
3.612
ASP95
3.458
PHE123
3.368
References  Top
REF 1 Reaction trajectory of pyrophosphoryl transfer catalyzed by 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase. Structure. 2004 Mar;12(3):467-75.
REF 2 The identification, analysis and structure-based development of novel inhibitors of 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase. Bioorg Med Chem. 2014 Apr 1;22(7):2157-65.
REF 3 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.
REF 4 Dynamic roles of arginine residues 82 and 92 of Escherichia coli 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase: crystallographic studies. Biochemistry. 2003 Feb 18;42(6):1573-80.
REF 5 Crystal structure of E. coli HPPK(D97A) in complex with MgAMPCPP and 6-hydroxymethyl-7,8-dihydropterin
REF 6 Unusual conformational changes in 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase as revealed by X-ray crystallography and NMR. J Biol Chem. 2001 Oct 26;276(43):40274-81.
REF 7 Crystal structure of E. coli HPPK(Q50A) in complex with MgAMPCPP and pterin
REF 8 Crystal structure of Escherichia coli HPPK in complex with bisubstrate analogue inhibitor HP-39 (J1F)
REF 9 Bisubstrate inhibitors of 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase: Transition state analogs for high affinity binding. Bioorg Med Chem. 2021 Jan 1;29:115847.
REF 10 Bisubstrate analog inhibitors of 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase: new lead exhibits a distinct binding mode. Bioorg Med Chem. 2012 Jul 15;20(14):4303-9.
REF 11 Bisubstrate analogue inhibitors of 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase: synthesis and biochemical and crystallographic studies. J Med Chem. 2001 Apr 26;44(9):1364-71.
REF 12 Bisubstrate analogue inhibitors of 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase: New design with improved properties. Bioorg Med Chem. 2012 Jan 1;20(1):47-57.
REF 13 Crystal structure of Escherichia coli HPPK in complex with bisubstrate analogue inhibitor HP-72

If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.