Receptor
PDB id Resolution Class Description Source Keywords
4JLS 2.2 Å EC: 2.4.2.22 CRYSTAL STRUCTURE OF E. COLI XGPRT IN COMPLEX WITH (3R,4S)-4 9-YL)-3-HYDROXYPYRROLIDIN-1-N-YLACETYLPHOSPHONIC ACID ESCHERICHIA COLI XANTHINE-GUANINE PHOSPHORIBOSYLTRANSFERASE PURINE SALVAGE NUCLEOSIDE PHOSPHONATE ANTIBACTERIAL TRANSFERASE
Ref.: INHIBITION OF THE ESCHERICHIA COLI 6-OXOPURINE PHOSPHORIBOSYLTRANSFERASES BY NUCLEOSIDE PHOSPHONAT POTENTIAL FOR NEW ANTIBACTERIAL AGENTS. J.MED.CHEM. V. 56 6967 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3ZE H:201;
B:201;
C:201;
A:201;
I:201;
J:201;
D:201;
E:201;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
none;
Ki = 2.2 uM
358.247 C11 H15 N6 O6 P c1nc2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4JLS 2.2 Å EC: 2.4.2.22 CRYSTAL STRUCTURE OF E. COLI XGPRT IN COMPLEX WITH (3R,4S)-4 9-YL)-3-HYDROXYPYRROLIDIN-1-N-YLACETYLPHOSPHONIC ACID ESCHERICHIA COLI XANTHINE-GUANINE PHOSPHORIBOSYLTRANSFERASE PURINE SALVAGE NUCLEOSIDE PHOSPHONATE ANTIBACTERIAL TRANSFERASE
Ref.: INHIBITION OF THE ESCHERICHIA COLI 6-OXOPURINE PHOSPHORIBOSYLTRANSFERASES BY NUCLEOSIDE PHOSPHONAT POTENTIAL FOR NEW ANTIBACTERIAL AGENTS. J.MED.CHEM. V. 56 6967 2013
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1A96 - PCP C6 H15 O13 P3 C1[C@@H]([....
2 4JLS Ki = 2.2 uM 3ZE C11 H15 N6 O6 P c1nc2c(n1[....
3 1A95 - GUN C5 H5 N5 O c1[nH]c2c(....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1A96 - PCP C6 H15 O13 P3 C1[C@@H]([....
2 4JLS Ki = 2.2 uM 3ZE C11 H15 N6 O6 P c1nc2c(n1[....
3 1A95 - GUN C5 H5 N5 O c1[nH]c2c(....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1A96 - PCP C6 H15 O13 P3 C1[C@@H]([....
2 4JLS Ki = 2.2 uM 3ZE C11 H15 N6 O6 P c1nc2c(n1[....
3 1A95 - GUN C5 H5 N5 O c1[nH]c2c(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 3ZE; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 3ZE 1 1
2 DG 0.451613 0.897436
3 DGP 0.451613 0.897436
4 DGI 0.424242 0.886076
5 3GP 0.410526 0.858974
6 2GP 0.410526 0.848101
7 P1G 0.408163 0.835443
8 DGT 0.407767 0.886076
9 GMP 0.404494 0.772152
10 5GP 0.402062 0.871795
11 P2G 0.402062 0.822785
12 G 0.402062 0.871795
13 GH3 0.4 0.884615
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4JLS; Ligand: 3ZE; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4jls.bio2) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4JLS; Ligand: 3ZE; Similar sites found: 165
This union binding pocket(no: 2) in the query (biounit: 4jls.bio2) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1N07 FMN 0.02144 0.42206 None
2 2QG6 NMN 0.01752 0.42202 None
3 1PNO NAP 0.04087 0.40588 None
4 1N07 ADP 0.02648 0.4021 None
5 1U3G THF 0.01184 0.42511 1.31579
6 3C56 PH4 0.007578 0.43229 1.97368
7 2WSB NAD 0.027 0.42416 1.97368
8 4P5E N6P 0.01002 0.42154 1.97368
9 1RRC ADP 0.002871 0.42117 1.97368
10 3N9R TD3 0.007176 0.41848 1.97368
11 1G0N PHH 0.04712 0.41265 1.97368
12 1P1C SAH 0.02404 0.41055 1.97368
13 3MB5 SAM 0.003948 0.45138 2.63158
14 3RI1 3RH 0.02771 0.40789 2.63158
15 5WYF ILP 0.02274 0.40694 2.63158
16 5DQ8 FLF 0.03084 0.40379 2.63158
17 1TLG GAL 0.007808 0.40922 3.2
18 3QH2 3NM 0.002973 0.43513 3.28947
19 4JB1 FAD 0.0291 0.42863 3.28947
20 4JB1 NAP 0.02946 0.4275 3.28947
21 5CUQ NSC 0.02651 0.41711 3.28947
22 3B2Q ATP 0.01811 0.41604 3.28947
23 3LKZ SFG 0.01675 0.4123 3.28947
24 3EVG SAH 0.02588 0.40051 3.28947
25 1W6U NAP 0.03749 0.40003 3.64238
26 1T57 FMN 0.001473 0.47269 3.94737
27 4I54 1C1 0.02553 0.41677 3.94737
28 1XHL NDP 0.02677 0.41628 3.94737
29 4N49 SAM 0.01749 0.41286 3.94737
30 3L9R L9R 0.03884 0.41203 3.94737
31 4HKP TKW 0.02121 0.41149 3.94737
32 2HQU DUP 0.01916 0.40982 3.94737
33 1Q0S SAH 0.02655 0.40867 3.94737
34 3L9R L9Q 0.04391 0.40607 3.94737
35 1O5I NAD 0.02728 0.40203 3.94737
36 1Q5H DUD 0.01094 0.42168 4.08163
37 2JBH 5GP 0.0000006212 0.61869 4.60526
38 1AE1 NAP 0.02709 0.41811 4.60526
39 2AE2 NAP 0.03526 0.41764 4.60526
40 3PC3 P1T 0.01572 0.41764 4.60526
41 3JQF AX2 0.02352 0.411 4.60526
42 3GCZ SAM 0.01701 0.4102 4.60526
43 2FJK 13P 0.002813 0.40374 4.60526
44 4B2D FBP 0.02215 0.40184 4.60526
45 5JDI NAP 0.04646 0.40007 4.60526
46 2JKY 5GP 0.000000234 0.65217 5.26316
47 3A4T SFG 0.001508 0.47191 5.26316
48 5KVA SAM 0.002929 0.45593 5.26316
49 1U7T TDT 0.02428 0.4288 5.26316
50 1U7T NAD 0.01373 0.42857 5.26316
51 1IY8 NAD 0.02085 0.42185 5.26316
52 4USQ FAD 0.0379 0.41129 5.26316
53 2ZAT NAP 0.03539 0.40782 5.26316
54 4F07 FAD 0.02198 0.40617 5.26316
55 2VF7 ADP 0.0174 0.40301 5.26316
56 3C3Y SAH 0.002045 0.46035 5.92105
57 1FIQ FAD 0.01493 0.43247 5.92105
58 4MIG G3F 0.02988 0.42866 5.92105
59 1OAA OAA 0.03372 0.42171 5.92105
60 1R18 SAH 0.01582 0.41821 5.92105
61 5E72 SAM 0.01756 0.41491 5.92105
62 3TN7 NJP 0.03845 0.40689 5.92105
63 4U0S ADP 0.01623 0.40513 5.92105
64 2A9W UMP 0.0103 0.40457 5.92105
65 3HQP FDP 0.01477 0.40419 5.92105
66 1M7G ADP 0.0423 0.40039 5.92105
67 5THZ SAH 0.0215 0.40601 6.17284
68 1WY7 SAH 0.01327 0.42107 6.57895
69 5TCI MLI 0.01205 0.41355 6.57895
70 1LYX PGA 0.01311 0.41203 6.57895
71 3NC9 TR3 0.04337 0.41105 6.57895
72 4BLW SAH 0.03371 0.40535 6.57895
73 2AG5 NAD 0.04717 0.40111 6.57895
74 2HNK SAH 0.009736 0.42756 7.11297
75 4P83 U5P 0.000004052 0.52217 7.23684
76 5GVR LMR 0.001717 0.45716 7.23684
77 1L5Y BEF 0.001672 0.45425 7.23684
78 1D6S MET PLP 0.005097 0.44679 7.23684
79 1D6S PLP MET 0.005386 0.44372 7.23684
80 2B4Q NAP 0.01993 0.42238 7.23684
81 1DL5 SAH 0.02245 0.41527 7.23684
82 3EVF SAH 0.03817 0.41185 7.23684
83 3EVF GTA 0.04273 0.41185 7.23684
84 3SXN COA 0.02549 0.4052 7.23684
85 2Q8Z NUP 0.03661 0.40036 7.23684
86 4YEF 4CQ 0.02975 0.41249 7.86517
87 2PS1 PRP 0.00001939 0.56585 7.89474
88 2PS1 ORO 0.000007511 0.56549 7.89474
89 2PWY SAH 0.002986 0.45818 7.89474
90 3W8X FAD 0.01385 0.44323 7.89474
91 4FZV SAM 0.005545 0.43963 7.89474
92 1WG8 SAM 0.007203 0.43892 7.89474
93 3PT9 SAH 0.01022 0.42233 7.89474
94 2Q2V NAD 0.04286 0.40366 7.89474
95 1QAN SAH 0.02948 0.40327 7.89474
96 3D3W NAP 0.02081 0.42411 8.55263
97 1PR9 NAP 0.02405 0.42049 8.55263
98 2GU8 796 0.04707 0.42017 8.55263
99 4UCI SAM 0.01608 0.41441 8.55263
100 4IWN GEK 0.01966 0.41382 8.55263
101 1TMM APC 0.04422 0.4012 8.55263
102 1TMM HHR 0.04206 0.4012 8.55263
103 1J0D 5PA 0.00177 0.47553 9.21053
104 3TKA SAM 0.004476 0.44511 9.21053
105 1N2X SAM 0.005585 0.44295 9.21053
106 1SQF SAM 0.006247 0.43317 9.21053
107 1I9G SAM 0.009232 0.42937 9.21053
108 3FUR Z12 0.04371 0.41653 9.21053
109 5UKL SIX 0.02491 0.412 9.21053
110 4KCT FDP 0.01183 0.41135 9.21053
111 1PS9 FMN 0.02752 0.40409 9.21053
112 5TDF ADP 0.0266 0.40301 9.21053
113 1FFU FAD 0.00283 0.47504 9.86842
114 3ZEI AWH 0.003775 0.46043 9.86842
115 4NTC FAD 0.04349 0.41447 9.86842
116 2VQD AP2 0.02737 0.40245 9.86842
117 1QB7 ADE 0.000001062 0.61171 10.5263
118 4POO SAM 0.002058 0.46676 10.5263
119 1L3I SAH 0.006539 0.44375 10.5263
120 1A27 NAP 0.01504 0.42856 10.5263
121 4Z5W TYS ILE TYS THR GLN 0.01965 0.41617 10.5263
122 2VPQ ANP 0.01775 0.41438 10.5263
123 2E5A LAQ 0.03618 0.4039 10.5263
124 1XTT U5P 0.00009434 0.43667 11.1842
125 3LOO B4P 0.0383 0.41077 11.1842
126 3OZG SSI 0.0000002623 0.65269 11.8421
127 3VC3 C6P 0.007709 0.44017 11.8421
128 4J1Q NDP 0.02404 0.41447 11.8421
129 5G5G FAD 0.006306 0.46155 12.5
130 1N62 FAD 0.005524 0.46046 12.5
131 3MJE NDP 0.01267 0.4324 12.5
132 1Z6Z NAP 0.01287 0.43232 12.5
133 4J7U YTZ 0.03217 0.42119 12.5
134 4J7U NAP 0.03217 0.42119 12.5
135 5F3I 5UJ 0.03286 0.40703 12.5
136 1B57 PGH 0.004012 0.43364 14.4737
137 1I1N SAH 0.01581 0.42509 14.4737
138 3O26 NDP 0.03298 0.40931 15.1316
139 1UPF URF 0.00006931 0.40394 16.4474
140 1QK3 5GP 0.0000006699 0.65234 17.7632
141 3HRD FAD 0.005239 0.46523 17.7632
142 1GVF PGH 0.003358 0.43239 17.7632
143 3HRD MCN 0.03337 0.41406 17.7632
144 4RHY 3QG 0.0000002034 0.49673 18.408
145 5THQ NDP 0.02436 0.41712 18.4211
146 4CQM NAP 0.02987 0.41163 18.4211
147 1P4A PCP 0.0005623 0.40014 18.4211
148 5W8V 9YP 0.0000005704 0.65268 21.0526
149 1EJ0 SAM 0.009853 0.42292 21.7105
150 3ACC 5GP 0.0000001954 0.64386 25
151 1ZN7 ADE 0.0000003588 0.63606 25.6579
152 1ZN7 PRP 0.0000007807 0.63606 25.6579
153 1MZV AMP 0.0000002718 0.56755 25.6579
154 1ZN7 HSX 0.0000003588 0.56532 25.6579
155 1O5O U5P 0.00002927 0.54309 25.6579
156 1V7C HEY 0.01634 0.42428 26.9737
157 3MBI HSX 0.000005041 0.53074 27.6316
158 1DQN IMU 0.00001541 0.51247 27.6316
159 1L1Q 9DA 0.000003432 0.6049 28.2895
160 1HGX 5GP 0.0000007032 0.57378 31.5789
161 5JSQ 6MS 0.00000001454 0.60516 39.4737
162 1YFZ IMP 0.0003722 0.47605 44.7368
163 1P18 7HP 0.0000001172 0.68967 45.3947
164 1PZM 5GP 0.00000014 0.60241 45.3947
165 1P18 PRP 0.0000001172 0.47748 45.3947
Pocket No.: 3; Query (leader) PDB : 4JLS; Ligand: 3ZE; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4jls.bio2) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4JLS; Ligand: 3ZE; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4jls.bio2) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4JLS; Ligand: 3ZE; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 4jls.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4JLS; Ligand: 3ZE; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 4jls.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 4JLS; Ligand: 3ZE; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 4jls.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 4JLS; Ligand: 3ZE; Similar sites found: 8
This union binding pocket(no: 8) in the query (biounit: 4jls.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5F6U 5VK 0.02275 0.40013 2.63158
2 2X1L MET 0.02662 0.4002 3.94737
3 2RDK MAN MAN 0.01046 0.418 4.58716
4 2G50 PYR 0.02679 0.40177 4.60526
5 4EIL UMP 0.01063 0.4046 9.21053
6 1LH0 ORO 0.0003342 0.46421 11.1842
7 4HXY NDP 0.0187 0.40178 13.1579
8 1ECC PCP 0.00001128 0.47382 19.7368
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