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Receptor
PDB id Resolution Class Description Source Keywords
3ACC 2.16 Å EC: 2.4.2.8 CRYSTAL STRUCTURE OF HYPOXANTHINE-GUANINE PHOSPHORIBOSYLTRAN WITH GMP FROM THERMUS THERMOPHILUS HB8 THERMUS THERMOPHILUS ROSSMANN FOLD STRUCTURAL GENOMICS NPPSFA NATIONAL PROJECTPROTEIN STRUCTURAL AND FUNCTIONAL ANALYSES RIKEN STRUCTURAGENOMICS/PROTEOMICS INITIATIVE RSGI TRANSFERASE
Ref.: STRUCTURES OF HYPOXANTHINE-GUANINE PHOSPHORIBOSYLTR (TTHA0220) FROM THERMUS THERMOPHILUS HB8. ACTA CRYSTALLOGR.,SECT.F V. 66 893 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
5GP A:817;
Valid;
none;
submit data
363.221 C10 H14 N5 O8 P c1nc2...
DIO A:991;
A:992;
Invalid;
Invalid;
none;
none;
submit data
88.105 C4 H8 O2 C1COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3ACC 2.16 Å EC: 2.4.2.8 CRYSTAL STRUCTURE OF HYPOXANTHINE-GUANINE PHOSPHORIBOSYLTRAN WITH GMP FROM THERMUS THERMOPHILUS HB8 THERMUS THERMOPHILUS ROSSMANN FOLD STRUCTURAL GENOMICS NPPSFA NATIONAL PROJECTPROTEIN STRUCTURAL AND FUNCTIONAL ANALYSES RIKEN STRUCTURAGENOMICS/PROTEOMICS INITIATIVE RSGI TRANSFERASE
Ref.: STRUCTURES OF HYPOXANTHINE-GUANINE PHOSPHORIBOSYLTR (TTHA0220) FROM THERMUS THERMOPHILUS HB8. ACTA CRYSTALLOGR.,SECT.F V. 66 893 2010
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 3ACD - IMP C10 H13 N4 O8 P c1nc2c(n1[....
2 3ACC - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 3ACD - IMP C10 H13 N4 O8 P c1nc2c(n1[....
2 3ACC - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
50% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1PZM - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
2 5KAM Ki = 77.3 uM IMP C10 H13 N4 O8 P c1nc2c(n1[....
3 6APS Ki = 0.22 uM SV2 C11 H19 N5 O9 P2 c1nc2c(n1C....
4 6APU Ki = 13.46 uM 3L6 C12 H22 N7 O4 P c1nc2c(n1C....
5 5JSQ Ki = 21.3 uM 6MS C11 H18 N5 O4 P c1nc2c(n1C....
6 6APV Ki = 0.11 uM 3L4 C12 H20 N6 O8 P2 c1nc2c(n1C....
7 6APT Ki = 0.89 uM 45T C12 H21 N5 O9 P2 c1nc2c(n1C....
8 4RHY Ki = 1.13 uM 3QG C15 H29 N6 O10 P3 c1nc2c(n1C....
9 4RHX Ki = 1.6 uM 3QF C15 H27 N7 O8 P2 c1nc2c(n1C....
10 1HGX - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
11 1I0L - PRP C5 H13 O14 P3 C([C@@H]1[....
12 1TC2 - PRP C5 H13 O14 P3 C([C@@H]1[....
13 1I0I - PRP C5 H13 O14 P3 C([C@@H]1[....
14 1P19 Kd = 76.8 uM IMP C10 H13 N4 O8 P c1nc2c(n1[....
15 1P18 - PRP C5 H13 O14 P3 C([C@@H]1[....
16 1TC1 ic50 > 2 mM FMB C10 H12 N4 O5 C1=Nc2c(n[....
17 1I14 - PRP C5 H13 O14 P3 C([C@@H]1[....
18 1I13 - PRP C5 H13 O14 P3 C([C@@H]1[....
19 3ACD - IMP C10 H13 N4 O8 P c1nc2c(n1[....
20 3ACC - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
21 1YFZ Ki = 45 uM IMP C10 H13 N4 O8 P c1nc2c(n1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 5GP; Similar ligands found: 159
No: Ligand ECFP6 Tc MDL keys Tc
1 G 1 1
2 5GP 1 1
3 GDP 0.828947 0.986486
4 GP3 0.815789 0.960526
5 GP2 0.805195 0.948052
6 GTP 0.797468 0.986486
7 GNH 0.794872 0.973333
8 G2P 0.777778 0.948052
9 GMV 0.775 0.960526
10 G1R 0.765432 0.973333
11 GCP 0.765432 0.960526
12 GAV 0.759036 0.948052
13 GSP 0.756098 0.935897
14 GNP 0.756098 0.960526
15 9GM 0.756098 0.960526
16 ALF 5GP 0.753086 0.9
17 GMP 0.732394 0.866667
18 GPG 0.724138 0.948052
19 G2R 0.712644 0.948052
20 ALF GDP 0.701149 0.9
21 GDP ALF 0.701149 0.9
22 GDP AF3 0.701149 0.9
23 GKE 0.692308 0.948052
24 Y9Z 0.692308 0.890244
25 GDC 0.692308 0.948052
26 GDD 0.692308 0.948052
27 YGP 0.681319 0.9125
28 G3A 0.677419 0.960526
29 G5P 0.670213 0.960526
30 GFB 0.666667 0.948052
31 GDR 0.666667 0.948052
32 GTG 0.666667 0.924051
33 6CK 0.659574 0.924051
34 3GP 0.65 0.959459
35 G G 0.648936 0.960526
36 GKD 0.645833 0.948052
37 JB2 0.645833 0.948052
38 GDX 0.639175 0.960526
39 GPD 0.639175 0.9125
40 GDP 7MG 0.635417 0.923077
41 G3D 0.617977 0.972973
42 U2G 0.617647 0.924051
43 2GP 0.609756 0.946667
44 IMP 0.609756 0.972603
45 JB3 0.607843 0.935897
46 CG2 0.605769 0.924051
47 G4P 0.604396 0.972973
48 DGP 0.60241 0.922078
49 DG 0.60241 0.922078
50 FEG 0.601942 0.890244
51 NGD 0.601942 0.948052
52 ZGP 0.596154 0.879518
53 0O2 0.595745 0.972973
54 2MD 0.584906 0.879518
55 G7M 0.583333 0.960526
56 CAG 0.583333 0.869048
57 G A A A 0.579439 0.935065
58 A G 0.579439 0.947368
59 U A G G 0.574074 0.947368
60 MGD 0.568807 0.879518
61 DBG 0.566372 0.935897
62 PGD 0.5625 0.9125
63 MD1 0.5625 0.879518
64 P2G 0.55814 0.894737
65 GCP G 0.556701 0.933333
66 FE9 0.553571 0.784946
67 P1G 0.545455 0.883117
68 GH3 0.542553 0.96
69 TPG 0.53913 0.829545
70 GPX 0.53125 0.933333
71 DGI 0.527473 0.910256
72 G1R G1R 0.525862 0.911392
73 G U 0.522936 0.911392
74 PGD O 0.521368 0.83908
75 DGT 0.521277 0.910256
76 G4M 0.520325 0.869048
77 AKW 0.513761 0.878049
78 G C 0.513514 0.911392
79 93A 0.511364 0.821429
80 IDP 0.505495 0.959459
81 MGQ 0.505155 0.948052
82 C2R 0.5 0.893333
83 A 0.5 0.905405
84 AMZ 0.5 0.905405
85 BGO 0.5 0.911392
86 AMP 0.5 0.905405
87 AIR 0.493671 0.890411
88 MGV 0.49 0.901235
89 SGP 0.488889 0.8375
90 NIA 0.488095 0.8375
91 GPC 0.474138 0.890244
92 G G G RPC 0.473684 0.886076
93 GGM 0.473684 0.888889
94 71V 0.47191 0.85
95 APC G U 0.470085 0.897436
96 R5I 0.46875 0.933333
97 R7I 0.46875 0.933333
98 MGP 0.46875 0.948052
99 35G 0.468085 0.945946
100 PCG 0.468085 0.945946
101 C2E 0.468085 0.933333
102 G1G 0.466102 0.9125
103 AAM 0.465909 0.905405
104 RMB 0.465909 0.813333
105 FAI 0.465909 0.905405
106 7RA 0.465909 0.918919
107 1RB 0.465116 0.824324
108 6G0 0.463918 0.948052
109 5GP 5GP 0.463158 0.894737
110 G G G C 0.462185 0.924051
111 RBZ 0.45977 0.815789
112 UCG 0.459016 0.923077
113 A G C C 0.458333 0.923077
114 DG DG 0.456311 0.876543
115 G U34 0.45614 0.9
116 IMO 0.449438 0.866667
117 A G U 0.446154 0.9
118 G C C C 0.443548 0.935897
119 IRN 0.443038 0.808219
120 PMO 0.43956 0.792208
121 7RP 0.438202 0.864865
122 GTA 0.436364 0.924051
123 JLN 0.433333 0.88
124 P2P 0.433333 0.842105
125 A G U U 0.42963 0.9
126 XMP 0.428571 0.907895
127 PGS 0.425532 0.804878
128 RVP 0.423529 0.84
129 G2Q 0.423077 0.948052
130 ADP 0.419355 0.906667
131 ABM 0.417582 0.857143
132 A2D 0.417582 0.881579
133 PRT 0.416667 0.945946
134 GUO 0.415842 0.932432
135 AT4 0.414894 0.871795
136 CA0 0.410526 0.883117
137 2SA 0.41 0.871795
138 1YD 0.409091 0.933333
139 4BW 0.409091 0.933333
140 A12 0.408602 0.871795
141 AP2 0.408602 0.871795
142 BA3 0.408602 0.881579
143 6C6 0.408163 0.825
144 25A 0.407767 0.906667
145 NOS 0.406977 0.813333
146 HEJ 0.40625 0.906667
147 ATP 0.40625 0.906667
148 AP5 0.404255 0.881579
149 B4P 0.404255 0.881579
150 ACQ 0.40404 0.883117
151 6IA 0.40404 0.785714
152 ANP 0.40404 0.883117
153 CGP 0.403361 0.878049
154 APC 0.402062 0.871795
155 3ZE 0.402062 0.871795
156 5FA 0.402062 0.906667
157 AQP 0.402062 0.906667
158 N6P 0.4 0.853333
159 AN2 0.4 0.894737
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3ACC; Ligand: 5GP; Similar sites found with APoc: 208
This union binding pocket(no: 1) in the query (biounit: 3acc.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 1UPF URF None
2 6BYF CIT None
3 2Q2V NAD None
4 1L1Q 9DA 1.10497
5 1B8O IMH 1.10497
6 1NAA 6FA 1.65746
7 4WOH 4NP 1.80723
8 3CGB FAD 2.20994
9 3C3D FO1 2.20994
10 2WE0 UMP 2.20994
11 2PS1 PRP 2.76243
12 2PS1 ORO 2.76243
13 5AE2 FYC 2.76243
14 5AE2 FAD 2.76243
15 1P1C SAH 2.76243
16 1YKJ PHB 2.76243
17 1YKJ FAD 2.76243
18 5ZYN FAD 2.76243
19 4I54 1C1 2.76243
20 3NTA FAD 2.76243
21 3NTD FAD 2.76243
22 2RAB FAD 2.76243
23 4Z24 FAD 2.76243
24 3JYY PPV 2.76243
25 6CI9 F3V 2.76243
26 3LN9 FLC 2.8777
27 4GV8 DUP 2.95858
28 4P83 U5P 3.31492
29 3W8X FAD 3.31492
30 3W8X FTK 3.31492
31 1QHO MAL 3.31492
32 1RF6 GPJ 3.31492
33 1RF6 S3P 3.31492
34 1QAN SAH 3.31492
35 3OJF NDP 3.31492
36 5D85 P1T 3.31492
37 3WVR AMP 3.31492
38 3GP3 SEP 3.31492
39 2HNK SAH 3.31492
40 2W58 ADP 3.31492
41 3F81 STT 3.31492
42 2I0K FAD 3.31492
43 5Y5Q DUT 3.44828
44 5MQW GTP 3.8674
45 5MQW ATP 3.8674
46 4AT0 FAD 3.8674
47 1R18 SAH 3.8674
48 3VYW SAM 3.8674
49 2UUU FAD 3.8674
50 3AAQ ARU 3.8674
51 5TUF FAD 3.8674
52 1XCL SAH 4.25532
53 4WQQ MAN 4.25532
54 1D6S PLP MET 4.41989
55 1D6S MET PLP 4.41989
56 4ZOH FAD 4.41989
57 2CDU FAD 4.41989
58 1Q1R FAD 4.41989
59 2DKH FAD 4.41989
60 1COY FAD 4.41989
61 1COY AND 4.41989
62 1V7C HEY 4.41989
63 5BOE PEP 4.41989
64 1PN0 FAD 4.41989
65 1PN0 IPH 4.41989
66 3PC3 P1T 4.41989
67 3ICC NAP 4.41989
68 4A3R CIT 4.41989
69 5J3R GSH 4.41989
70 2D1S SLU 4.41989
71 4RQU NAD 4.41989
72 3OU2 SAH 4.41989
73 1DJL NAP 4.41989
74 3EKK GS2 4.41989
75 1I0S FMN 4.73373
76 1I0S NAP 4.73373
77 4K6B GLU 4.96894
78 5UBG PRT 4.97238
79 4YSW NAI 4.97238
80 4YSW FAD 4.97238
81 3AYI FAD 4.97238
82 3AYI HCI 4.97238
83 1I1N SAH 4.97238
84 1V97 FAD 4.97238
85 6H3O FAD 4.97238
86 5MW4 5JU 4.97238
87 1RE8 BD2 4.97238
88 3LAD FAD 4.97238
89 4D9C PMP 4.97238
90 2OZ5 7XY 4.97238
91 1FIQ FAD 5.02283
92 1O5O U5P 5.52486
93 2FXV 5GP 5.52486
94 4Z87 GDP 5.52486
95 5GZZ GSH 5.52486
96 1EXF GLY 5.52486
97 4POO SAM 5.52486
98 4ZAH T5K 5.52486
99 4N14 WR7 5.52486
100 2GQT FAD 5.52486
101 5U19 827 5.52486
102 5U19 SAH 5.52486
103 4OHU 2TK 5.52486
104 4OHU NAD 5.52486
105 3DR4 G4M 5.52486
106 1NVM NAD 5.52486
107 2BRY FAD 5.52486
108 2X2T GAL NGA 5.88235
109 1T57 FMN 6.07735
110 3C3Y SAH 6.07735
111 5CEO 50D 6.07735
112 1QNF FAD 6.07735
113 5TCI MLI 6.07735
114 5L4L 7OX 6.07735
115 4DDY DN6 6.07735
116 3HNB 768 6.28931
117 3ZEI AWH 6.45161
118 1XTT U5P 6.62983
119 1E8G FCR 6.62983
120 1E8G FAD 6.62983
121 2PWY SAH 6.62983
122 4PPF FLC 6.62983
123 2DPM SAM 6.62983
124 2QA1 FAD 6.62983
125 5JE8 NAD 6.62983
126 1NW5 SAM 6.62983
127 1H9A NAP 6.62983
128 3NRZ FAD 6.70732
129 1FFU FAD 7.18232
130 6H39 FGY 7.18232
131 5IVE 6E8 7.18232
132 4KCT FDP 7.18232
133 3TLJ SAH 7.18232
134 3QJ4 FAD 7.18232
135 1WY7 SAH 7.18232
136 3QH2 3NM 7.18232
137 1LH0 PRP 7.73481
138 1LH0 ORO 7.73481
139 3MB5 SAM 7.73481
140 5G5G FAD 7.73481
141 4D42 W0I 7.73481
142 4D42 NAP 7.73481
143 4M37 SAH 7.73481
144 5L2R MLA 7.73481
145 4P5Z Q7M 8.28729
146 5LOL GSH 8.28729
147 2XK9 XK9 8.28729
148 1I8T FAD 8.28729
149 1WG8 SAM 8.28729
150 4TXI FAD 8.28729
151 5A89 FMN 8.33333
152 5A89 ADP 8.33333
153 3GRU AMP 8.83978
154 5C79 PBU 9.33333
155 1T3Q FAD 9.39227
156 4KWI 1TJ 9.39227
157 4KWI NAP 9.39227
158 5DX1 SFG 9.39227
159 1P4A PCP 9.94475
160 3S1S SAH 9.94475
161 3VC3 C6P 9.94475
162 5WS9 AMP 9.94475
163 5OC1 FAD 9.94475
164 1N62 FAD 10.4972
165 3GDN FAD 10.4972
166 3FXU TSU 10.4972
167 2PD4 NAD 10.4972
168 2PD4 DCN 10.4972
169 2Q4W FAD 10.4972
170 3GDN HBX 10.4972
171 1RM6 FAD 10.559
172 1J0D 5PA 11.0497
173 3QTP 2PG 11.0497
174 6GAS FAD 11.0497
175 4D62 SIA 11.0497
176 2XMY CDK 11.6022
177 2Z3U CRR 11.6022
178 4URG C2E 11.6022
179 3GDH SAH 11.6022
180 5Y6Q FAD 11.7284
181 2YVJ FAD 11.9266
182 5KVA SAM 12.1547
183 1DL5 SAH 12.1547
184 3CIF G3H 12.1547
185 2WYV NAD 12.7072
186 6C2Z P1T 13.8122
187 1I9G SAM 13.8122
188 3FJO FMN 13.8122
189 3MBI HSX 14.3646
190 3HVJ 705 14.3646
191 4DXD 9PC 14.3939
192 3HQP FDP 15.4696
193 5THY SAH 16.0221
194 5MJA 7O3 16.0221
195 1MZV AMP 16.5746
196 2XVD AS6 16.5746
197 5ERG SAM 18.232
198 1JG3 ADN 20.442
199 3SJ7 NDP 20.442
200 6FCH PRP 20.7865
201 1QO8 FAD 22.0994
202 4JLS 3ZE 25
203 3HRD FAD 25.4144
204 4P86 5GP 34.2541
205 1QB7 ADE 34.2541
206 5VJN ADE 34.7594
207 5VJN IR8 34.7594
208 6AR9 3L4 46.4088
Pocket No.: 2; Query (leader) PDB : 3ACC; Ligand: 5GP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3acc.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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