Receptor
PDB id Resolution Class Description Source Keywords
1HMP 2.5 Å EC: 2.4.2.8 THE CRYSTAL STRUCTURE OF HUMAN HYPOXANTHINE-GUANINE PHOSPHORIBOSYLTRANSFERASE WITH BOUND GMP HOMO SAPIENS TRANSFERASE (GLYCOSYLTRANSFERASE)
Ref.: THE CRYSTAL STRUCTURE OF HUMAN HYPOXANTHINE-GUANINE PHOSPHORIBOSYLTRANSFERASE WITH BOUND GMP. CELL(CAMBRIDGE,MASS.) V. 78 325 1994
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
5GP A:300;
B:800;
Valid;
Valid;
none;
none;
submit data
363.221 C10 H14 N5 O8 P c1nc2...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5W8V 2.35 Å EC: 2.4.2.8 HUMAN HGPRT IN COMPLEX WITH [(2-[(GUANIN-9-YL)METHYL]PROPANE DIYL)BIS(OXY)]BIS(METHYLENE)DIPHOSPHONIC ACID HOMO SAPIENS 6-OXOPURINE; PHOSPHORIBOSYLTRANSFERASE; HYPOXANTHINE; GUANINNUCLEOSIDE PHOSPHONATE TRANSFERASE
Ref.: SYNTHESIS AND EVALUATION OF ASYMMETRIC ACYCLIC NUCL BISPHOSPHONATES AS INHIBITORS OF PLASMODIUM FALCIPA HUMAN HYPOXANTHINE-GUANINE-(XANTHINE) PHOSPHORIBOSYLTRANSFERASE. J. MED. CHEM. V. 60 7539 2017
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 4IJQ Ki = 600 nM SV2 C11 H19 N5 O9 P2 c1nc2c(n1C....
2 5W8V Ki = 0.006 uM 9YP C12 H21 N5 O9 P2 c1nc2c(n1C....
3 5BRN Ki = 0.5 uM 4X2 C10 H15 N4 O6 P c1nc2c(n1C....
4 4RAC Ki = 0.03 uM 3L4 C12 H20 N6 O8 P2 c1nc2c(n1C....
5 1BZY Kd = 4.6 nM IMU C11 H16 N5 O7 P c1c(c2c([n....
6 4RAO Ki = 1 uM 3L7 C13 H21 N5 O8 P2 c1nc2c(n1C....
7 4RAB Ki = 0.04 uM 3L3 C13 H19 Br N6 O8 P2 C(CN(CCO/C....
8 4RAD - 3L5 C13 H24 N6 O8 P2 c1nc2c(n1C....
9 1HMP - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
70% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 2JBH - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
2 4IJQ Ki = 600 nM SV2 C11 H19 N5 O9 P2 c1nc2c(n1C....
3 5W8V Ki = 0.006 uM 9YP C12 H21 N5 O9 P2 c1nc2c(n1C....
4 5BRN Ki = 0.5 uM 4X2 C10 H15 N4 O6 P c1nc2c(n1C....
5 4RAC Ki = 0.03 uM 3L4 C12 H20 N6 O8 P2 c1nc2c(n1C....
6 1BZY Kd = 4.6 nM IMU C11 H16 N5 O7 P c1c(c2c([n....
7 4RAO Ki = 1 uM 3L7 C13 H21 N5 O8 P2 c1nc2c(n1C....
8 4RAB Ki = 0.04 uM 3L3 C13 H19 Br N6 O8 P2 C(CN(CCO/C....
9 4RAD - 3L5 C13 H24 N6 O8 P2 c1nc2c(n1C....
10 1HMP - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
50% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3OZF - HPA C5 H4 N4 O c1[nH]c2c(....
2 1CJB Kd = 1 nM IRP C11 H15 N4 O7 P c1c(c2c([n....
3 3OZG Ki = 0.65 nM SSI C11 H17 N4 O5 P c1c(c2c([n....
4 2JBH - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
5 4IJQ Ki = 600 nM SV2 C11 H19 N5 O9 P2 c1nc2c(n1C....
6 5W8V Ki = 0.006 uM 9YP C12 H21 N5 O9 P2 c1nc2c(n1C....
7 5BRN Ki = 0.5 uM 4X2 C10 H15 N4 O6 P c1nc2c(n1C....
8 4RAC Ki = 0.03 uM 3L4 C12 H20 N6 O8 P2 c1nc2c(n1C....
9 1BZY Kd = 4.6 nM IMU C11 H16 N5 O7 P c1c(c2c([n....
10 4RAO Ki = 1 uM 3L7 C13 H21 N5 O8 P2 c1nc2c(n1C....
11 4RAB Ki = 0.04 uM 3L3 C13 H19 Br N6 O8 P2 C(CN(CCO/C....
12 4RAD - 3L5 C13 H24 N6 O8 P2 c1nc2c(n1C....
13 1HMP - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
14 1QK4 Kd = 61 uM IMP C10 H13 N4 O8 P c1nc2c(n1[....
15 1QK3 Kd = 7.1 uM 5GP C10 H14 N5 O8 P c1nc2c(n1[....
16 1FSG ic50 = 9.5 uM 9DG C6 H6 N4 O c1c[nH]c2c....
17 1QK5 - XMP C10 H14 N4 O9 P c1[nH+]c2c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 5GP; Similar ligands found: 156
No: Ligand ECFP6 Tc MDL keys Tc
1 5GP 1 1
2 G 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 GCP 0.765432 0.960526
11 G1R 0.765432 0.973333
12 GDP MG 0.7625 0.935065
13 GAV 0.759036 0.948052
14 GSP 0.756098 0.935897
15 GNP 0.756098 0.960526
16 GDP BEF 0.753086 0.911392
17 ALF 5GP 0.753086 0.9
18 GMP 0.732394 0.866667
19 GTP MG 0.72619 0.935065
20 BEF GDP 0.72619 0.9
21 GPG 0.724138 0.948052
22 GCP G 0.717647 0.947368
23 G2R 0.712644 0.948052
24 GDP AF3 0.701149 0.9
25 GDP ALF 0.701149 0.9
26 Y9Z 0.692308 0.890244
27 GDC 0.692308 0.948052
28 GKE 0.692308 0.948052
29 GDD 0.692308 0.948052
30 YGP 0.681319 0.9125
31 G G 0.677778 0.947368
32 G3A 0.677419 0.960526
33 G5P 0.670213 0.960526
34 GFB 0.666667 0.948052
35 GDR 0.666667 0.948052
36 GTG 0.666667 0.924051
37 6CK 0.659574 0.924051
38 3GP 0.65 0.959459
39 GKD 0.645833 0.948052
40 JB2 0.645833 0.948052
41 GPD 0.639175 0.9125
42 GDX 0.639175 0.960526
43 GDP 7MG 0.635417 0.923077
44 G3D 0.617977 0.972973
45 U2G 0.617647 0.924051
46 IMP 0.609756 0.972603
47 2GP 0.609756 0.946667
48 JB3 0.607843 0.935897
49 CG2 0.605769 0.924051
50 G4P 0.604396 0.972973
51 DGP 0.60241 0.922078
52 DG 0.60241 0.922078
53 FEG 0.601942 0.890244
54 NGD 0.601942 0.948052
55 ZGP 0.596154 0.879518
56 0O2 0.595745 0.972973
57 2MD 0.584906 0.879518
58 G7M 0.583333 0.960526
59 CAG 0.583333 0.869048
60 G A A A 0.579439 0.935065
61 U A G G 0.574074 0.947368
62 MGD 0.568807 0.879518
63 DBG 0.566372 0.935897
64 PGD 0.5625 0.9125
65 MD1 0.5625 0.879518
66 P2G 0.55814 0.894737
67 FE9 0.553571 0.784946
68 I2C FE2 CMO CMO 0.54955 0.818182
69 P1G 0.545455 0.883117
70 GH3 0.542553 0.96
71 TPG 0.53913 0.829545
72 GPX 0.53125 0.933333
73 DGI 0.527473 0.910256
74 G1R G1R 0.525862 0.911392
75 PGD O 0.521368 0.83908
76 DGT 0.521277 0.910256
77 G4M 0.520325 0.869048
78 G G U 0.519231 0.947368
79 G C 0.513514 0.911392
80 93A 0.511364 0.821429
81 IDP 0.505495 0.959459
82 MGQ 0.505155 0.948052
83 C2R 0.5 0.893333
84 BGO 0.5 0.911392
85 AMP 0.5 0.905405
86 AMZ 0.5 0.905405
87 A 0.5 0.905405
88 AIR 0.493671 0.890411
89 MGV 0.49 0.901235
90 SGP 0.488889 0.8375
91 U G A 0.488189 0.9
92 NIA 0.488095 0.8375
93 GPC 0.474138 0.890244
94 G G G RPC 0.473684 0.886076
95 GGM 0.473684 0.888889
96 71V 0.47191 0.85
97 APC G U 0.470085 0.897436
98 MGP 0.46875 0.948052
99 C2E 0.468085 0.933333
100 35G 0.468085 0.945946
101 PCG 0.468085 0.945946
102 G1G 0.466102 0.9125
103 7RA 0.465909 0.918919
104 AAM 0.465909 0.905405
105 RMB 0.465909 0.813333
106 FAI 0.465909 0.905405
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 P2P 0.433333 0.842105
124 JLN 0.433333 0.88
125 XMP 0.428571 0.907895
126 PGS 0.425532 0.804878
127 RVP 0.423529 0.84
128 G2Q 0.423077 0.948052
129 ADP 0.419355 0.906667
130 A2D 0.417582 0.881579
131 ABM 0.417582 0.857143
132 GUO 0.415842 0.932432
133 CA0 0.410526 0.883117
134 2SA 0.41 0.871795
135 1YD 0.409091 0.933333
136 4BW 0.409091 0.933333
137 AP2 0.408602 0.871795
138 A12 0.408602 0.871795
139 BA3 0.408602 0.881579
140 6C6 0.408163 0.825
141 25A 0.407767 0.906667
142 NOS 0.406977 0.813333
143 AMP MG 0.406593 0.833333
144 ATP 0.40625 0.906667
145 AP5 0.404255 0.881579
146 B4P 0.404255 0.881579
147 6IA 0.40404 0.785714
148 ACQ 0.40404 0.883117
149 ANP 0.40404 0.883117
150 CGP 0.403361 0.878049
151 3ZE 0.402062 0.871795
152 APC 0.402062 0.871795
153 5FA 0.402062 0.906667
154 AQP 0.402062 0.906667
155 N6P 0.4 0.853333
156 AN2 0.4 0.894737
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5W8V; Ligand: 9YP; 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: 5w8v.bio1) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5W8V; Ligand: 9YP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5w8v.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5W8V; Ligand: 9YP; Similar sites found: 39
This union binding pocket(no: 3) in the query (biounit: 5w8v.bio1) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3GP3 SEP 0.01009 0.42288 2.32558
2 1RDL MMA 0.016 0.40647 2.65487
3 4N14 WR7 0.007687 0.42652 2.7907
4 4TO8 FLC 0.03053 0.406 2.7907
5 1NU4 MLA 0.0109 0.44422 3.09278
6 1L1Q 9DA 0.01172 0.40765 3.22581
7 2BES RES 0.01677 0.40376 3.48837
8 2YRX AMP 0.03339 0.40303 3.72093
9 3K7S R52 0.02034 0.40343 4.46927
10 3RGQ 5P5 0.02183 0.41299 4.48718
11 3QH2 3NM 0.01725 0.4154 4.65116
12 4GLW NMN 0.03029 0.40455 4.65116
13 1U3G ADP 0.03318 0.40051 4.7619
14 3W5J GDP 0.02893 0.40289 4.90196
15 4B2D FBP 0.01264 0.4024 5.11628
16 4L4J NAG NAG BMA MAN NAG 0.04832 0.40106 5.11628
17 2RDK MAN MAN 0.02827 0.40417 5.50459
18 3LN9 FLC 0.0004865 0.50683 5.7554
19 4PPF FLC 0.01437 0.43075 6.51163
20 2PS1 ORO 0.00002412 0.55518 8.37209
21 2PS1 PRP 0.0001239 0.4793 8.37209
22 1O5O U5P 0.0001481 0.41846 9.30233
23 2GJP MAL 0.0269 0.40468 9.76744
24 1XTT U5P 0.0003217 0.47561 10.2326
25 3EF0 ALF 0.007933 0.43333 10.2326
26 3MBI HSX 0.000004138 0.59378 11.1628
27 3HQP FDP 0.01181 0.41513 13.0233
28 1QHO MAL 0.01358 0.43147 13.9535
29 1CT9 AMP 0.01945 0.4084 13.9535
30 1P4A PCP 0.0002687 0.47417 14.4186
31 1LH0 ORO 0.00002205 0.52899 15.493
32 2FXV 5GP 0.0001094 0.46811 18.5567
33 1UPF URF 0.0005648 0.44295 19.0698
34 4P83 U5P 0.000003498 0.58878 20.8791
35 4JLS 3ZE 0.0000005704 0.65268 21.0526
36 1ZN7 ADE 0.000001277 0.61031 25
37 1ZN7 HSX 0.000001277 0.61031 25
38 1ZN7 PRP 0.000006843 0.5394 25
39 4RHY 3QG 0.00000000001535 0.77642 46.2687
Pocket No.: 4; Query (leader) PDB : 5W8V; Ligand: 9YP; 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: 5w8v.bio1) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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