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Receptor
PDB id Resolution Class Description Source Keywords
1PZM 2.1 Å EC: 2.4.2.8 CRYSTAL STRUCTURE OF HGPRT-ASE FROM LEISHMANIA TARENTOLAE IN WITH GMP LEISHMANIA TARENTOLAE TRANSFERASE
Ref.: CRYSTAL STRUCTURE OF LEISHMANIA TARENTOLAE HYPOXANTHINE-GUANINE PHOSPHORIBOSYLTRANSFERASE. BMC STRUCT.BIOL. V. 7 59 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
5GP A:301;
B:302;
Valid;
Valid;
none;
none;
submit data
363.221 C10 H14 N5 O8 P c1nc2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1PZM 2.1 Å EC: 2.4.2.8 CRYSTAL STRUCTURE OF HGPRT-ASE FROM LEISHMANIA TARENTOLAE IN WITH GMP LEISHMANIA TARENTOLAE TRANSFERASE
Ref.: CRYSTAL STRUCTURE OF LEISHMANIA TARENTOLAE HYPOXANTHINE-GUANINE PHOSPHORIBOSYLTRANSFERASE. BMC STRUCT.BIOL. V. 7 59 2007
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 1PZM - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 1PZM - 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 : 1PZM; Ligand: 5GP; Similar sites found with APoc: 201
This union binding pocket(no: 1) in the query (biounit: 1pzm.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 3OJF NDP None
2 2X2T GAL NGA None
3 4M6T SAM None
4 3NKV GNP None
5 2JDU MFU None
6 1Z6Z NAP None
7 2A9W UMP 0.947867
8 1JG0 UMP 0.947867
9 4ISK UMP 0.947867
10 3OU2 SAH 0.947867
11 6CDZ UMP 0.947867
12 1TSD UMP 0.947867
13 2KCE D16 0.947867
14 1TLC DGP 0.947867
15 1SYN UMP 0.947867
16 3IQE F42 0.947867
17 1ZPR UMP 0.947867
18 1XCL SAH 1.4218
19 3C3D FO1 1.4218
20 1I9G SAM 1.4218
21 3X44 PUS 1.4218
22 1P1C SAH 1.50754
23 1D6S PLP MET 1.5528
24 1D6S MET PLP 1.5528
25 3VC3 C6P 1.89573
26 6F5W KG1 1.89573
27 1BCJ NGA 1.94805
28 3HVJ 705 2.36967
29 3OIG NAD 2.36967
30 1U3D FAD 2.36967
31 5U19 SAH 2.36967
32 5U19 827 2.36967
33 6C2Z P1T 2.36967
34 5DX1 SFG 2.36967
35 3VV1 GAL FUC 2.5
36 2PD4 NAD 2.8436
37 2PWY SAH 2.8436
38 4Q9N NAI 2.8436
39 4M37 SAH 2.8436
40 4BUZ OCZ 2.8436
41 4BUZ OAD 2.8436
42 4BUZ NAD 2.8436
43 2WE0 UMP 2.8436
44 1YC5 NCA 2.8436
45 2PD4 DCN 2.8436
46 5Y5Q DUT 2.87356
47 1Z08 GNP 2.94118
48 2Q4W FAD 3.05344
49 3K87 FAD 3.24324
50 3KPB SAM 3.27869
51 5UBG PRT 3.31754
52 5BUK FAD 3.31754
53 1XHL NDP 3.31754
54 1R18 SAH 3.31754
55 5G6U YJM 3.31754
56 1DNP FAD 3.31754
57 5THY SAH 3.31754
58 1F0X FAD 3.31754
59 5GZZ GSH 3.31754
60 5WA0 MSS 3.31754
61 6BSX GDP 3.37079
62 2FXV 5GP 3.60825
63 2HNK SAH 3.76569
64 3W8X FAD 3.79147
65 3W8X FTK 3.79147
66 1JG3 ADN 3.79147
67 3MB5 SAM 3.79147
68 5EB4 FAD 3.79147
69 1RM6 FAD 3.79147
70 5KVA SAM 3.79147
71 6H3O FAD 3.79147
72 2G86 UMP 3.79147
73 5H3A D16 3.79147
74 1V7C HEY 3.79147
75 5H3A UMP 3.79147
76 3FPF TNA 3.79147
77 3FPF MTA 3.79147
78 1NP7 FAD 3.79147
79 4EIL UMP 3.79147
80 4POO SAM 4
81 4Z87 GDP 4.2654
82 3PC3 P1T 4.2654
83 4Z24 FAD 4.2654
84 1F28 UMP 4.2654
85 1I00 D16 4.2654
86 4JB1 FAD 4.2654
87 4JB1 NAP 4.2654
88 1I00 UMP 4.2654
89 2F1K NAP 4.2654
90 5B3A 0JO 4.2654
91 2DPM SAM 4.2654
92 1QHO MAL 4.73934
93 1QG6 NAD 4.73934
94 1QG6 TCL 4.73934
95 4D42 W0I 4.73934
96 4D42 NAP 4.73934
97 3ZEI AWH 4.73934
98 1QAN SAH 4.73934
99 3G5D 1N1 4.73934
100 5EOU ATP 4.73934
101 1E8G FCR 4.73934
102 1E8G FAD 4.73934
103 4NAE 1GP 4.73934
104 2AAZ UMP 4.73934
105 1L1Q 9DA 4.83871
106 4WQQ MAN 4.96454
107 4OWK NGA 5.07246
108 1DL5 SAH 5.21327
109 1J0D 5PA 5.21327
110 1XKQ NDP 5.21327
111 3QH2 3NM 5.21327
112 4ONT SIA GAL BGC 5.21327
113 5TCI MLI 5.21327
114 1ZC3 GNP 5.30973
115 3P48 DUP 5.44218
116 1NFS DED 5.46448
117 1LOP SIN ALA PRO ALA NIT 5.4878
118 1MZV AMP 5.6872
119 3JUK UPG 5.6872
120 4GV8 DUP 5.91716
121 1SB8 NAD 5.96591
122 5C79 PBU 6
123 1QB7 ADE 6.16114
124 4TWP AXI 6.16114
125 5WS9 AMP 6.16114
126 5AE2 FYC 6.16114
127 5AE2 FAD 6.16114
128 3B8X G4M 6.16114
129 1JBU BEN 6.34921
130 4ZOH FAD 6.54762
131 4OHU 2TK 6.57439
132 4OHU NAD 6.57439
133 5VJN ADE 6.63507
134 5VJN IR8 6.63507
135 1T3Q FAD 6.63507
136 3C3Y SAH 6.63507
137 3FXU TSU 6.63507
138 5A5W GUO 6.63507
139 3MBI HSX 7.109
140 5D85 P1T 7.109
141 1QNF FAD 7.109
142 5Y6Q FAD 7.40741
143 4ZES MMA 7.48299
144 1COY AND 7.58294
145 1COY FAD 7.58294
146 1NAA 6FA 7.58294
147 1NAA ABL 7.58294
148 2VZ0 D64 7.58294
149 2VZ0 NAP 7.58294
150 3VYW SAM 7.58294
151 1B5E DCM 7.58294
152 6BYF CIT 7.64706
153 1RDL MMA 7.9646
154 1O5O U5P 8.05687
155 1T57 FMN 8.05687
156 5BVE 4VG 8.05687
157 1I8T FAD 8.05687
158 5G5G FAD 8.29694
159 3NRR UMP 8.53081
160 3NRR D16 8.53081
161 4GLL NAD 8.53081
162 4D9C PMP 8.53081
163 1I0S FMN 8.87574
164 1I1N SAH 9.00474
165 6FTB M0E 9.04762
166 3SBD GNP 9.09091
167 1J3I UMP 9.47867
168 4ZAH T5K 9.47867
169 1FFU FAD 9.81595
170 4YSW FAD 9.95261
171 4YSW NAI 9.95261
172 1V97 FAD 9.95261
173 2Q1S NAI 9.95261
174 2J4D FAD 9.95261
175 5HSA FAS 10.9005
176 5ERG SAM 10.9005
177 4B4D FAD 10.9005
178 1LH0 PRP 11.3744
179 1LH0 ORO 11.3744
180 3LU1 NAD 11.3744
181 2PS1 PRP 11.8483
182 2PS1 ORO 11.8483
183 2CXG GLC GLC 11.8483
184 1WG8 SAM 11.8483
185 3S1S SAH 12.3223
186 1P4A PCP 12.7962
187 6FCH PRP 12.9213
188 3P7G MAN 13.0137
189 1N62 FAD 13.7441
190 3KO8 NAD 14.218
191 1XTT U5P 14.6919
192 4OYA 1VE 14.6919
193 1FIQ FAD 14.6919
194 1Q0S SAH 16.5877
195 3NRZ FAD 18.9024
196 1UPF URF 21.327
197 3HRD FAD 21.875
198 3LN9 FLC 23.0216
199 4P83 U5P 32.967
200 4P86 5GP 34.4262
201 4JLS 3ZE 45.3947
Pocket No.: 2; Query (leader) PDB : 1PZM; Ligand: 5GP; Similar sites found with APoc: 57
This union binding pocket(no: 2) in the query (biounit: 1pzm.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 1I1D 16G None
2 4F07 FAD None
3 1AXW UMP 0.947867
4 1AIQ UMP 0.947867
5 1NCE UMP 1.4218
6 5B6D C5P 1.4218
7 5OCQ CIT 1.4218
8 5YJF SAH 1.89573
9 5YJF 8WO 1.89573
10 4OOP DUP 2.40964
11 4K6B GLU 2.48447
12 2CBO TH2 2.6087
13 6FHO FAD 2.8436
14 2OZ5 7XY 3.04054
15 3AYI FAD 3.31754
16 3AYI HCI 3.31754
17 4PW9 MSS 3.31754
18 4KWI NAP 3.31754
19 4KWI 1TJ 3.31754
20 3CGB FAD 3.31754
21 2Q1W NAD 3.31754
22 3OFK SAH 3.79147
23 3GDN HBX 3.79147
24 3WVR AMP 3.79147
25 4EMI FAD 3.79147
26 1RC0 KT5 3.82775
27 5N2F 8HW 4.03226
28 1NB9 ADP 4.7619
29 1NB9 RBF 4.7619
30 2V92 ATP 5.09554
31 1Q1R FAD 5.21327
32 1RF6 GPJ 6.16114
33 1RF6 S3P 6.16114
34 2D37 FMN 6.25
35 2D37 NAD 6.25
36 1B4P GPS 6.63507
37 2BII MTV 6.63507
38 5L4L 7OX 6.63507
39 5L4L NAP 6.63507
40 5N5U AMP 7.32484
41 2IYF ERY 7.58294
42 6GWR FEW 7.58294
43 2DKH FAD 8.05687
44 5AHN IMP 8.53081
45 1I0S NAP 8.87574
46 3QTP 2PG 9.47867
47 1B8O IMH 10.4265
48 6MJ7 ARG 10.9091
49 3NCQ ATP 10.9244
50 4X9M FAD 11.3744
51 2A9D MTE 12.3223
52 1SOX MTE 12.3223
53 3CTY FAD 14.218
54 3RS8 ALA TRP LEU PHE GLU ALA 15.6398
55 3W5J GDP 16.1765
56 5I7S E9P 18.0095
57 5I7S NAD 18.0095
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