Receptor
PDB id Resolution Class Description Source Keywords
2PEZ 1.4 Å EC: 2.7.1.25 CRYSTAL STRUCTRUE OF DELETION MUTANT OF APS-KINASE DOMAIN OF HUMAN PAPS-SYNTHETASE 1 IN COMPLEX WITH CYCLIC PAPS AND D ADP HOMO SAPIENS NMP-KINASE FOLD PROTEIN IN COMPLEX WITH NUCLEIC ACID TRANSFERASE
Ref.: STRUCTURAL MECHANISM FOR SUBSTRATE INHIBITION OF THE ADENOSINE 5'-PHOSPHOSULFATE KINASE DOMAIN OF HUMAN 3'-PHOSPHOADENOSINE 5'-PHOSPHOSULFATE SYNTHETASE 1 AND ITS RAMIFICATIONS FOR ENZYME REGULATION. J.BIOL.CHEM. V. 282 22112 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DAT A:500;
B:600;
Valid;
Valid;
none;
none;
submit data
411.202 C10 H15 N5 O9 P2 c1nc(...
GGZ A:401;
Valid;
none;
submit data
489.249 C10 H13 N5 O12 P2 S c1nc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2PEZ 1.4 Å EC: 2.7.1.25 CRYSTAL STRUCTRUE OF DELETION MUTANT OF APS-KINASE DOMAIN OF HUMAN PAPS-SYNTHETASE 1 IN COMPLEX WITH CYCLIC PAPS AND D ADP HOMO SAPIENS NMP-KINASE FOLD PROTEIN IN COMPLEX WITH NUCLEIC ACID TRANSFERASE
Ref.: STRUCTURAL MECHANISM FOR SUBSTRATE INHIBITION OF THE ADENOSINE 5'-PHOSPHOSULFATE KINASE DOMAIN OF HUMAN 3'-PHOSPHOADENOSINE 5'-PHOSPHOSULFATE SYNTHETASE 1 AND ITS RAMIFICATIONS FOR ENZYME REGULATION. J.BIOL.CHEM. V. 282 22112 2007
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 2PEZ - GGZ C10 H13 N5 O12 P2 S c1nc(c2c(n....
2 2PEY - DAT C10 H15 N5 O9 P2 c1nc(c2c(n....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 2PEZ - GGZ C10 H13 N5 O12 P2 S c1nc(c2c(n....
2 2PEY - DAT C10 H15 N5 O9 P2 c1nc(c2c(n....
3 2OFW Ki = 17 uM ADX C10 H14 N5 O10 P S c1nc(c2c(n....
4 2OFX - PPS C10 H15 N5 O13 P2 S c1nc(c2c(n....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2PEZ - GGZ C10 H13 N5 O12 P2 S c1nc(c2c(n....
2 2PEY - DAT C10 H15 N5 O9 P2 c1nc(c2c(n....
3 5CB8 Ki = 18.2 uM ADX C10 H14 N5 O10 P S c1nc(c2c(n....
4 3UIE - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
5 2OFW Ki = 17 uM ADX C10 H14 N5 O10 P S c1nc(c2c(n....
6 2OFX - PPS C10 H15 N5 O13 P2 S c1nc(c2c(n....
7 1M7G - ADX C10 H14 N5 O10 P S c1nc(c2c(n....
8 1M7H - ADX C10 H14 N5 O10 P S c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DAT; Similar ligands found: 177
No: Ligand ECFP6 Tc MDL keys Tc
1 DAT 1 1
2 DTP 0.891892 1
3 DA 0.816901 0.971831
4 D5M 0.816901 0.971831
5 AS 0.733333 0.92
6 3D1 0.661972 0.835616
7 3L1 0.661972 0.835616
8 7D3 0.617284 0.893333
9 DDS 0.609195 0.944444
10 CPA 0.607843 0.8625
11 HF7 0.606742 0.986111
12 ADP 0.60241 0.905405
13 5F1 0.6 0.794521
14 PAP 0.586207 0.917808
15 101 0.580247 0.917808
16 2A5 0.574713 0.932432
17 3AT 0.573034 0.931507
18 ATR 0.568182 0.930556
19 DOI 0.564706 0.917808
20 7D4 0.551724 0.893333
21 ATP 0.545455 0.905405
22 HEJ 0.545455 0.905405
23 AV2 0.543478 0.88
24 5FA 0.539326 0.905405
25 AQP 0.539326 0.905405
26 DGI 0.538462 0.909091
27 ZDA 0.533333 0.853333
28 103 0.53012 0.826667
29 A2D 0.529412 0.88
30 B4P 0.528736 0.88
31 AP5 0.528736 0.88
32 BA3 0.517241 0.88
33 7D5 0.512195 0.866667
34 AN2 0.505618 0.893333
35 AT4 0.505618 0.87013
36 ACQ 0.505376 0.906667
37 6YZ 0.505263 0.906667
38 M33 0.5 0.868421
39 6OG 0.5 0.907895
40 ACP 0.494505 0.906667
41 AMP 0.494118 0.878378
42 A 0.494118 0.878378
43 ANP 0.489362 0.881579
44 TAT 0.489362 0.87013
45 T99 0.489362 0.87013
46 APR 0.48913 0.88
47 AR6 0.48913 0.88
48 DA DT DA DA 0.487603 0.829268
49 A1R 0.484848 0.921053
50 DGT 0.484536 0.909091
51 PPS 0.484211 0.817073
52 SAP 0.483871 0.858974
53 AGS 0.483871 0.858974
54 AD9 0.483871 0.881579
55 CA0 0.483516 0.857143
56 ADX 0.483516 0.795181
57 A3P 0.483146 0.90411
58 KG4 0.478261 0.857143
59 ABM 0.477273 0.831169
60 45A 0.477273 0.831169
61 NA7 0.475248 0.945946
62 APC 0.473118 0.92
63 PRX 0.473118 0.833333
64 A3R 0.47 0.921053
65 A2R 0.469388 0.893333
66 HQG 0.469388 0.893333
67 A2P 0.466667 0.916667
68 A22 0.464646 0.893333
69 ATF 0.463918 0.87013
70 MDR 0.463415 0.783784
71 50T 0.462366 0.868421
72 25L 0.461538 0.893333
73 ADP MG 0.456522 0.853333
74 ADQ 0.455446 0.857143
75 12D 0.454545 0.755814
76 8LE 0.453608 0.8125
77 5AL 0.453608 0.844156
78 2AM 0.453488 0.90411
79 T5A 0.452174 0.853659
80 AP2 0.450549 0.92
81 A12 0.450549 0.92
82 3AM 0.448276 0.864865
83 SRP 0.444444 0.87013
84 8LH 0.444444 0.822785
85 4AD 0.441176 0.883117
86 3AD 0.439024 0.77027
87 OVE 0.438202 0.868421
88 SRA 0.438202 0.833333
89 3OD 0.438095 0.857143
90 NB8 0.438095 0.860759
91 APC MG 0.4375 0.855263
92 ATP MG 0.4375 0.853333
93 ADP PO3 0.4375 0.853333
94 00A 0.436893 0.802469
95 DLL 0.436893 0.844156
96 AU1 0.43617 0.881579
97 8LQ 0.435644 0.846154
98 GGZ 0.435644 0.792683
99 ADP ALF 0.434343 0.790123
100 ALF ADP 0.434343 0.790123
101 128 0.433628 0.747126
102 9X8 0.432692 0.835443
103 OAD 0.432692 0.857143
104 OZV 0.431373 0.88
105 OOB 0.431373 0.844156
106 8QN 0.431373 0.844156
107 25A 0.431373 0.88
108 5SV 0.431373 0.814815
109 2FD 0.430233 0.805195
110 9SN 0.429907 0.792683
111 WAQ 0.428571 0.871795
112 PR8 0.428571 0.8625
113 V3L 0.428571 0.88
114 GAP 0.428571 0.810127
115 PAJ 0.427184 0.804878
116 AMO 0.427184 0.894737
117 DG 0.425532 0.896104
118 DGP 0.425532 0.896104
119 7D7 0.425 0.733333
120 FYA 0.424528 0.893333
121 1ZZ 0.424528 0.807229
122 BIS 0.424528 0.848101
123 PTJ 0.424528 0.814815
124 RBY 0.42268 0.894737
125 ADV 0.42268 0.894737
126 MAP 0.421569 0.858974
127 NAI 0.421053 0.825
128 6V0 0.421053 0.814815
129 DG DA DC DG 0.42029 0.821429
130 8DD 0.42 0.921053
131 XYA 0.419753 0.76
132 RAB 0.419753 0.76
133 ADN 0.419753 0.76
134 A A A 0.419048 0.893333
135 3UK 0.419048 0.833333
136 CL9 0.418605 0.805195
137 ADP VO4 0.415842 0.844156
138 VO4 ADP 0.415842 0.844156
139 NDP 0.415254 0.8375
140 139 0.415254 0.8625
141 J4G 0.415094 0.883117
142 B5V 0.415094 0.822785
143 LAD 0.415094 0.85
144 ADS THS THS THS 0.414634 0.770115
145 AP0 0.413793 0.814815
146 FA5 0.412844 0.87013
147 YAP 0.412844 0.858974
148 NZQ 0.411765 0.85
149 ME8 0.411215 0.807229
150 TXA 0.411215 0.846154
151 G5P 0.410714 0.8375
152 SON 0.410526 0.894737
153 7DD 0.410526 0.891892
154 A4P 0.410256 0.790698
155 6AD 0.41 0.82716
156 AHX 0.409524 0.860759
157 J7V 0.409449 0.761364
158 UP5 0.408696 0.835443
159 TXD 0.408696 0.848101
160 YYY 0.408602 0.831169
161 DAL AMP 0.407767 0.820513
162 HDV 0.405941 0.881579
163 ADP BMA 0.40566 0.833333
164 TXE 0.405172 0.848101
165 0WD 0.404959 0.8375
166 JSQ 0.40404 0.858974
167 HFD 0.40404 0.858974
168 N5P 0.403846 0.797468
169 LAQ 0.403509 0.807229
170 G3A 0.401786 0.8375
171 48N 0.4 0.8375
172 B5M 0.4 0.8125
173 PUA 0.4 0.897436
174 ZZB 0.4 0.744186
175 ARJ 0.4 0.693333
176 TXP 0.4 0.860759
177 B5Y 0.4 0.8125
Ligand no: 2; Ligand: GGZ; Similar ligands found: 136
No: Ligand ECFP6 Tc MDL keys Tc
1 GGZ 1 1
2 LQJ 0.708333 0.825
3 ACK 0.658537 0.818182
4 ADX 0.617977 0.949367
5 PPS 0.578947 0.949367
6 AV2 0.525253 0.848101
7 QQY 0.511111 0.822785
8 QQX 0.5 0.835443
9 A2D 0.494624 0.825
10 7D5 0.494382 0.746988
11 OZV 0.490385 0.848101
12 7D3 0.489362 0.771084
13 BA3 0.484211 0.825
14 50T 0.479592 0.792683
15 ADP 0.479167 0.825
16 AP5 0.479167 0.825
17 B4P 0.479167 0.825
18 AMP 0.478261 0.8
19 A 0.478261 0.8
20 AT4 0.474227 0.839506
21 AN2 0.474227 0.814815
22 AD9 0.47 0.804878
23 12D 0.469565 0.733333
24 M33 0.469388 0.814815
25 CA0 0.469388 0.804878
26 7D4 0.469388 0.771084
27 KG4 0.464646 0.804878
28 ATP 0.464646 0.825
29 HEJ 0.464646 0.825
30 ACP 0.464646 0.804878
31 45A 0.463158 0.780488
32 ABM 0.463158 0.780488
33 128 0.461538 0.725275
34 PRX 0.46 0.761905
35 5FA 0.46 0.825
36 AR6 0.46 0.825
37 AQP 0.46 0.825
38 APR 0.46 0.825
39 2A5 0.46 0.783133
40 SAP 0.455446 0.851852
41 AGS 0.455446 0.851852
42 PAP 0.455446 0.835443
43 ATR 0.455446 0.846154
44 GPX 0.453704 0.804878
45 A12 0.453608 0.795181
46 AP2 0.453608 0.795181
47 A3P 0.453608 0.822785
48 A2P 0.453608 0.833333
49 TM1 0.45045 0.722222
50 ANP 0.446602 0.804878
51 ACQ 0.446602 0.804878
52 8LE 0.442308 0.764706
53 5AL 0.442308 0.792683
54 SRA 0.442105 0.82716
55 2AM 0.44086 0.822785
56 AU1 0.44 0.804878
57 8LQ 0.439252 0.77381
58 ATF 0.438095 0.795181
59 3AM 0.43617 0.7875
60 DAT 0.435644 0.792683
61 8LH 0.433962 0.77381
62 6YZ 0.433962 0.804878
63 SRP 0.433962 0.77381
64 T99 0.432692 0.839506
65 TAT 0.432692 0.839506
66 APC 0.431373 0.795181
67 4AD 0.431193 0.785714
68 7D7 0.430233 0.646341
69 ADP MG 0.43 0.8
70 HQG 0.429907 0.814815
71 A2R 0.429907 0.814815
72 DLL 0.427273 0.792683
73 RBY 0.427184 0.795181
74 ADV 0.427184 0.795181
75 APC MG 0.427184 0.780488
76 OVE 0.427083 0.8375
77 A22 0.425926 0.814815
78 NA7 0.423423 0.795181
79 D5M 0.42268 0.768293
80 DA 0.42268 0.768293
81 8QN 0.422018 0.792683
82 5SV 0.422018 0.727273
83 25A 0.422018 0.802469
84 OOB 0.422018 0.792683
85 VO4 ADP 0.420561 0.792683
86 ADP VO4 0.420561 0.792683
87 V3L 0.419048 0.802469
88 3AT 0.419048 0.825
89 DTP 0.419048 0.792683
90 PAJ 0.418182 0.758621
91 AMO 0.418182 0.795181
92 A3R 0.418182 0.776471
93 A1R 0.418182 0.776471
94 ADQ 0.418182 0.804878
95 LMS 0.416667 0.901235
96 ZZB 0.416 0.703297
97 TXA 0.415929 0.795181
98 SON 0.415842 0.77381
99 ANZ 0.415254 0.744186
100 00A 0.414414 0.755814
101 AHX 0.414414 0.767442
102 ATP MG 0.413462 0.8
103 ADP PO3 0.413462 0.8
104 MAP 0.412844 0.785714
105 ADP ALF 0.411215 0.744186
106 ALF ADP 0.411215 0.744186
107 OAD 0.410714 0.804878
108 9X8 0.410714 0.829268
109 3UK 0.410714 0.783133
110 2BA 0.41 0.797468
111 CMP 0.41 0.78481
112 XYA 0.409091 0.7125
113 RAB 0.409091 0.7125
114 ADN 0.409091 0.7125
115 PR8 0.40708 0.730337
116 B5V 0.40708 0.77381
117 LAD 0.40708 0.738636
118 WAQ 0.40708 0.755814
119 J4G 0.40708 0.764706
120 DDS 0.40566 0.790123
121 GAP 0.40566 0.761905
122 B5M 0.405172 0.764706
123 J7C 0.40404 0.636364
124 ME8 0.403509 0.741573
125 BIS 0.403509 0.776471
126 3OD 0.403509 0.804878
127 PTJ 0.403509 0.747126
128 FYA 0.403509 0.771084
129 NB8 0.403509 0.767442
130 1ZZ 0.403509 0.722222
131 NAX 0.401639 0.75
132 F2R 0.401575 0.725275
133 GTA 0.4 0.741573
134 25L 0.4 0.814815
135 5N5 0.4 0.691358
136 DQV 0.4 0.814815
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2PEZ; Ligand: DAT; Similar sites found with APoc: 12
This union binding pocket(no: 1) in the query (biounit: 2pez.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
1 2VVG ADP 5.58659
2 2VVG ADP 5.58659
3 1GOJ ADP 6.14525
4 2AWN ADP 6.70391
5 2AWN ADP 6.70391
6 2AWN ADP 6.70391
7 2AWN ADP 6.70391
8 4CVN ADP 8.37989
9 4CVN ADP 8.37989
10 2PZE ATP 8.37989
11 3A4M ADP 39.1061
12 3A4M ADP 39.1061
Pocket No.: 2; Query (leader) PDB : 2PEZ; Ligand: DAT; Similar sites found with APoc: 5
This union binding pocket(no: 2) in the query (biounit: 2pez.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 2VVG ADP 5.58659
2 1GOJ ADP 6.14525
3 1LVG ADP 6.70391
4 4CVN ADP 8.37989
5 4CVN ADP 8.37989
Pocket No.: 3; Query (leader) PDB : 2PEZ; Ligand: GGZ; Similar sites found with APoc: 12
This union binding pocket(no: 3) in the query (biounit: 2pez.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
1 2VVG ADP 5.58659
2 2VVG ADP 5.58659
3 1GOJ ADP 6.14525
4 2AWN ADP 6.70391
5 2AWN ADP 6.70391
6 2AWN ADP 6.70391
7 2AWN ADP 6.70391
8 4CVN ADP 8.37989
9 4CVN ADP 8.37989
10 2PZE ATP 8.37989
11 3A4M ADP 39.1061
12 3A4M ADP 39.1061
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