Receptor
PDB id Resolution Class Description Source Keywords
1A96 2 Å EC: 2.4.2.22 XPRTASE FROM E. COLI WITH BOUND CPRPP AND XANTHINE ESCHERICHIA COLI PHOSPHORIBOSYLTRANSFERASE TRANSFERASE PURINE SALVAGE ENZYME GLYCOSYLTRANSFERASE
Ref.: STRUCTURES OF FREE AND COMPLEXED FORMS OF ESCHERICHIA COLI XANTHINE-GUANINE PHOSPHORIBOSYLTRANSFERASE. J.MOL.BIOL. V. 282 875 1998
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BO3 A:306;
D:305;
Invalid;
Invalid;
none;
none;
submit data
61.833 B H3 O3 B(O)(...
MG B:308;
C:307;
Invalid;
Invalid;
none;
none;
submit data
24.305 Mg [Mg+2...
PCP B:301;
C:302;
Valid;
Valid;
none;
none;
submit data
388.097 C6 H15 O13 P3 C1C(C...
XAN B:304;
C:303;
Valid;
Valid;
none;
none;
submit data
152.111 C5 H4 N4 O2 c1[nH...
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 C1C(C(C(C1....
2 4JLS Ki = 2.2 uM 3ZE C11 H15 N6 O6 P c1nc2c(n1C....
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 C1C(C(C(C1....
2 4JLS Ki = 2.2 uM 3ZE C11 H15 N6 O6 P c1nc2c(n1C....
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 C1C(C(C(C1....
2 4JLS Ki = 2.2 uM 3ZE C11 H15 N6 O6 P c1nc2c(n1C....
3 1A95 - GUN C5 H5 N5 O c1[nH]c2c(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PCP; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 PCP 1 1
2 CAK 0.442308 0.894737
Ligand no: 2; Ligand: XAN; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 XAN 1 1
2 290 0.4375 0.8
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)
Pocket No.: 2; Query (leader) PDB : 4JLS; Ligand: 3ZE; Similar sites found: 217
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)
1 1P18 7HP 1.172e-07 0.68967
2 1P18 PRP 1.172e-07 0.68967
3 3OZG SSI 2.623e-07 0.65269
4 1QK3 5GP 6.699e-07 0.65234
5 2JKY 5GP 2.34e-07 0.65217
6 3OZG SSI 2.734e-07 0.65183
7 1BZY IMU 4.635e-07 0.64652
8 3ACC 5GP 1.954e-07 0.64386
9 1ZN7 ADE 3.588e-07 0.63606
10 1ZN7 HSX 3.588e-07 0.63606
11 1ZN7 PRP 7.807e-07 0.63606
12 2JBH 5GP 6.212e-07 0.61869
13 1QB7 ADE 1.062e-06 0.61171
14 1L1Q 9DA 3.432e-06 0.6049
15 1PZM 5GP 1.4e-07 0.60241
16 1HGX 5GP 7.032e-07 0.57378
17 1MZV AMP 2.718e-07 0.56755
18 2PS1 PRP 1.939e-05 0.56585
19 2PS1 ORO 7.511e-06 0.56549
20 1O5O U5P 2.927e-05 0.54309
21 3MBI HSX 5.041e-06 0.53074
22 4P83 U5P 4.052e-06 0.52217
23 1DQN IMU 1.541e-05 0.51247
24 1YFZ IMP 0.0003722 0.47605
25 3A4T SFG 0.001393 0.47556
26 1J0D 5PA 0.00177 0.47553
27 1FFU FAD 0.00283 0.47504
28 1T57 FMN 0.001473 0.47269
29 3A4T SFG 0.001508 0.47191
30 1J0D 5PA 0.001913 0.47176
31 4POO SAM 0.002058 0.46676
32 3HRD FAD 0.005239 0.46523
33 1NH8 AMP 0.0007153 0.46157
34 1NH8 AMP 0.0001723 0.46157
35 1N62 FAD 0.005524 0.46046
36 3ZEI AWH 0.003775 0.46043
37 3C3Y SAH 0.002045 0.46035
38 2PWY SAH 0.002986 0.45818
39 1L5Y BEF 0.001672 0.45425
40 1YFZ IMP 0.001063 0.45291
41 1YFZ IMP 0.001063 0.45291
42 3MB5 SAM 0.003948 0.45138
43 1D6S MET PLP 0.005097 0.44679
44 1L3I SAH 0.005633 0.44589
45 3TKA SAM 0.004476 0.44511
46 1L3I SAH 0.006539 0.44375
47 1L3I SAH 0.006539 0.44375
48 1D6S PLP MET 0.005386 0.44372
49 3W8X FAD 0.01385 0.44323
50 1N2X SAM 0.005585 0.44295
51 3VC3 C6P 0.007293 0.4414
52 3VC3 C6P 0.007138 0.44052
53 3VC3 C6P 0.007709 0.44017
54 4FZV SAM 0.005545 0.43963
55 1WG8 SAM 0.00613 0.43962
56 1N2X SAM 0.006985 0.43946
57 1WG8 SAM 0.007203 0.43892
58 1XTT U5P 9.434e-05 0.43667
59 4J7U NAP 0.01464 0.43582
60 3QH2 3NM 0.002973 0.43513
61 1Z6Z NAP 0.01127 0.4339
62 1Z6Z NAP 0.01199 0.43371
63 1B57 PGH 0.004012 0.43364
64 1SQF SAM 0.006247 0.43317
65 3QH2 3NM 0.003343 0.43255
66 1FIQ FAD 0.01493 0.43247
67 3MJE NDP 0.01267 0.4324
68 1GVF PGH 0.003358 0.43239
69 1Z6Z NAP 0.01287 0.43232
70 3C56 PH4 0.007578 0.43229
71 2E3T FAD 0.01835 0.43157
72 1V7C HEY 0.01308 0.4297
73 1I9G SAM 0.009232 0.42937
74 1I9G SAM 0.009232 0.42937
75 1U7T TDT 0.02428 0.4288
76 4MIG G3F 0.02988 0.42866
77 4JB1 FAD 0.0291 0.42863
78 1U7T NAD 0.01373 0.42857
79 1A27 NAP 0.01504 0.42856
80 3RI1 3RH 0.01215 0.42776
81 2HNK SAH 0.009736 0.42756
82 4JB1 NAP 0.02946 0.4275
83 1U3G THF 0.01184 0.42511
84 1I1N SAH 0.01581 0.42509
85 1V7C HEY 0.01634 0.42428
86 2WSB NAD 0.027 0.42416
87 3D3W NAP 0.02081 0.42411
88 3D3W NAP 0.02081 0.42411
89 4J7U NAP 0.0242 0.42386
90 4MXO DB8 0.04002 0.42363
91 1EJ0 SAM 0.009853 0.42292
92 2B4Q NAP 0.01993 0.42238
93 2B4Q NAP 0.01993 0.42238
94 3PT9 SAH 0.01022 0.42233
95 4OYB 1VJ 0.0461 0.42233
96 4OYB 1VJ 0.0461 0.42233
97 4J7U YTZ 0.02589 0.42211
98 1N07 FMN 0.02144 0.42206
99 1N07 ADP 0.01025 0.42206
100 2QG6 NMN 0.01752 0.42202
101 1IY8 NAD 0.02085 0.42185
102 1OAA OAA 0.03372 0.42171
103 1WY7 SAH 0.01294 0.42169
104 1Q5H DUD 0.01094 0.42168
105 4P5E N6P 0.01002 0.42154
106 4J7U YTZ 0.02679 0.42119
107 1RRC ADP 0.002871 0.42117
108 1WY7 SAH 0.01327 0.42107
109 1PR9 NAP 0.02405 0.42049
110 1PR9 NAP 0.02405 0.42049
111 2GU8 796 0.04707 0.42017
112 1WY7 SAH 0.01319 0.41976
113 3N9R TD3 0.007176 0.41848
114 1R18 SAH 0.01582 0.41821
115 1R18 SAH 0.01582 0.41821
116 1AE1 NAP 0.02709 0.41811
117 1AE1 NAP 0.02709 0.41811
118 2AE2 NAP 0.03526 0.41764
119 2AE2 NAP 0.03526 0.41764
120 2AE2 PTO 0.03526 0.41764
121 2AE2 PTO 0.03526 0.41764
122 3PC3 P1T 0.01572 0.41764
123 3PC3 P1T 0.01572 0.41764
124 2AE2 PTO 0.03526 0.41764
125 2AE2 NAP 0.03526 0.41764
126 4I54 1C1 0.01702 0.41677
127 3HQP FDP 0.009484 0.4165
128 1WY7 SAH 0.01525 0.41643
129 1IY8 NAD 0.02599 0.41641
130 1XHL NDP 0.02677 0.41628
131 3B2Q ATP 0.01811 0.41604
132 3HQP FDP 0.009833 0.41576
133 1DL5 SAH 0.02245 0.41527
134 3HQP FDP 0.01017 0.41489
135 4J1Q NDP 0.02404 0.41447
136 4NTC FAD 0.04349 0.41447
137 2VPQ ANP 0.01775 0.41438
138 2ZAT NAP 0.02691 0.41416
139 2ZAT NAP 0.02691 0.41416
140 2ZAT NAP 0.02691 0.41416
141 3HRD MCN 0.03337 0.41406
142 4IWN GEK 0.01966 0.41382
143 3MJE NDP 0.02691 0.41303
144 4N49 SAM 0.01749 0.41286
145 1G0N PHH 0.04712 0.41265
146 3LOO B4P 0.03541 0.41249
147 3LKZ SFG 0.01675 0.4123
148 4CTK SAM 0.02307 0.41207
149 1LYX PGA 0.01311 0.41203
150 3L9R L9R 0.03884 0.41203
151 1LYX PGA 0.01311 0.41203
152 3HQP FDP 0.01177 0.41194
153 3EVF SAH 0.03817 0.41185
154 3EVF GTA 0.04273 0.41185
155 3HQP FDP 0.01169 0.4117
156 4CQM NAP 0.02987 0.41163
157 4HKP TKW 0.02121 0.41149
158 4KCT FDP 0.01183 0.41135
159 4USQ FAD 0.0379 0.41129
160 3JQF AX2 0.02352 0.411
161 3LOO B4P 0.0383 0.41077
162 1P1C SAH 0.02404 0.41055
163 3LKZ SFG 0.01826 0.41024
164 4CQM NAP 0.03166 0.41024
165 3GCZ SAM 0.01701 0.4102
166 2HQU DUP 0.01916 0.40982
167 3HQP FDP 0.01309 0.40938
168 3O26 NDP 0.03298 0.40931
169 1TLG GAL 0.007808 0.40922
170 1TLG GAL 0.007808 0.40922
171 1TLG GAL 0.007808 0.40922
172 1P4A PCP 0.0003603 0.40897
173 1Q0S SAH 0.02655 0.40867
174 4CQM NAP 0.03388 0.40847
175 3HQP FDP 0.01236 0.40818
176 3RI1 3RH 0.02771 0.40789
177 2ZAT NAP 0.03539 0.40782
178 2ZAT NAP 0.03539 0.40782
179 3TN7 NJP 0.03845 0.40689
180 4F07 FAD 0.02198 0.40617
181 3L9R L9Q 0.04391 0.40607
182 1PNO NAP 0.04087 0.40588
183 4CTK SAM 0.02053 0.40584
184 4BLW SAH 0.03371 0.40535
185 3SXN COA 0.02549 0.4052
186 4U0S ADP 0.01623 0.40513
187 2A9W UMP 0.0103 0.40457
188 3HQP FDP 0.01608 0.40449
189 4CQM NAP 0.04264 0.40449
190 3HQP FDP 0.01477 0.40419
191 1PS9 FMN 0.02752 0.40409
192 1UPF URF 6.931e-05 0.40394
193 2E5A LAQ 0.03618 0.4039
194 2FJK 13P 0.002813 0.40374
195 2Q2V NAD 0.04286 0.40366
196 4E1Z 0MX 0.03044 0.4035
197 1QAN SAH 0.02948 0.40327
198 2VF7 ADP 0.0174 0.40301
199 2VF7 ADP 0.0174 0.40301
200 3HQP FDP 0.0174 0.40291
201 2PJC 343 0.03882 0.40247
202 2VQD AP2 0.02737 0.40245
203 1N07 ADP 0.02648 0.4021
204 1O5I NAD 0.02728 0.40203
205 4B2D FBP 0.02215 0.40184
206 4HJY NAG NAG NAG 0.03077 0.40182
207 4NWM 2P5 0.03109 0.40159
208 1TMM APC 0.03992 0.4012
209 1TMM HHR 0.03992 0.4012
210 2AG5 NAD 0.04717 0.40111
211 2A9W UMP 0.01218 0.40108
212 3HQP FDP 0.01877 0.40091
213 3EVG SAH 0.02588 0.40051
214 1M7G ADP 0.0423 0.40039
215 2Q8Z NUP 0.03661 0.40036
216 1P4A PCP 0.0005623 0.40014
217 1W6U NAP 0.03749 0.40003
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)
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)
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)
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 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
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 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
Pocket No.: 8; Query (leader) PDB : 4JLS; Ligand: 3ZE; Similar sites found: 47
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)
1 1PZM 5GP 1.038e-07 0.65933
2 1HGX 5GP 1.342e-07 0.65386
3 1MZV AMP 1.398e-07 0.64255
4 1P18 PRP 1.352e-07 0.62213
5 1P18 7HP 1.352e-07 0.62213
6 1ZN7 PRP 1.589e-07 0.60734
7 3MBI HSX 2.364e-06 0.59264
8 4P83 U5P 1.947e-06 0.58778
9 1BZY IMU 4.461e-07 0.58768
10 2JKY 5GP 1.545e-07 0.58467
11 1QK3 5GP 1.954e-06 0.57248
12 3OZG SSI 5.638e-07 0.57084
13 1L1Q 9DA 1.364e-06 0.56925
14 3OZG SSI 6.533e-07 0.56835
15 3ACC 5GP 5.168e-08 0.56743
16 1ZN7 HSX 1.123e-07 0.56489
17 1ZN7 ADE 1.123e-07 0.56489
18 1DQN IMU 1.323e-05 0.55588
19 1QB7 ADE 2.695e-07 0.55271
20 2JBH 5GP 1.988e-07 0.54654
21 2PS1 PRP 9.854e-06 0.53135
22 2PS1 ORO 2.529e-06 0.50585
23 1UPF URF 3.389e-06 0.50392
24 1P4A PCP 3.466e-05 0.50217
25 1P4A PCP 6.868e-05 0.48922
26 1ECC PCP 1.128e-05 0.47382
27 1YFZ IMP 4.811e-06 0.46572
28 1LH0 ORO 0.0003342 0.46421
29 1XTT U5P 0.0005175 0.45574
30 1YFZ IMP 1.633e-05 0.45205
31 1YFZ IMP 1.633e-05 0.45205
32 1O5O U5P 0.0001809 0.4505
33 1L5Y BEF 0.008456 0.42254
34 4POO SAM 0.005459 0.41705
35 3W8X FAD 0.01646 0.41614
36 2X1L MET 0.01755 0.40994
37 2X1L MET 0.01941 0.40792
38 4EIL UMP 0.01063 0.4046
39 3HRD FAD 0.0265 0.40352
40 4EIL UMP 0.01142 0.40314
41 4OWK NGA 0.01971 0.40265
42 4OWK NGA 0.01971 0.40265
43 4HXY NDP 0.0187 0.40178
44 2G50 PYR 0.02679 0.40177
45 2FJK 13P 0.0155 0.40078
46 4EIL UMP 0.01317 0.40024
47 2X1L MET 0.02662 0.4002
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