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 (17)
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 5JSQ Ki = 21.3 uM 6MS C11 H18 N5 O4 P c1nc2c(n1C....
4 4RHY Ki = 1.13 uM 3QG C15 H29 N6 O10 P3 c1nc2c(n1C....
5 4RHX Ki = 1.6 uM 3QF C15 H27 N7 O8 P2 c1nc2c(n1C....
6 1HGX - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
7 1I0L - PRP C5 H13 O14 P3 C([C@@H]1[....
8 1TC2 - PRP C5 H13 O14 P3 C([C@@H]1[....
9 1I0I - PRP C5 H13 O14 P3 C([C@@H]1[....
10 1P19 Kd = 76.8 uM IMP C10 H13 N4 O8 P c1nc2c(n1[....
11 1P18 - PRP C5 H13 O14 P3 C([C@@H]1[....
12 1TC1 ic50 > 2 mM FMB C10 H12 N4 O5 C1=Nc2c(n[....
13 1I14 - PRP C5 H13 O14 P3 C([C@@H]1[....
14 1I13 - PRP C5 H13 O14 P3 C([C@@H]1[....
15 3ACD - IMP C10 H13 N4 O8 P c1nc2c(n1[....
16 3ACC - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
17 1YFZ Ki = 45 uM IMP C10 H13 N4 O8 P c1nc2c(n1[....
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 : 1PZM; Ligand: 5GP; Similar sites found: 140
This union binding pocket(no: 1) in the query (biounit: 1pzm.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3NKV GNP 0.02868 0.40122 None
2 1Z6Z NAP 0.03985 0.40014 None
3 4ISK UMP 0.007609 0.41128 0.947867
4 3OU2 SAH 0.02217 0.40837 0.947867
5 2KCE D16 0.04879 0.40618 0.947867
6 1TLC DGP 0.01241 0.4034 0.947867
7 1SYN UMP 0.01262 0.40305 0.947867
8 1XCL SAH 0.00145 0.47768 1.4218
9 1I9G SAM 0.01343 0.41336 1.4218
10 1P1C SAH 0.001752 0.4613 1.50754
11 1D6S PLP MET 0.007613 0.42744 1.5528
12 1D6S MET PLP 0.008404 0.4269 1.5528
13 3VC3 C6P 0.01095 0.42407 1.89573
14 3HVJ 705 0.006075 0.45096 2.36967
15 3OIG NAD 0.004661 0.44595 2.36967
16 1U3D FAD 0.01654 0.41761 2.36967
17 5DX1 SFG 0.01993 0.41074 2.36967
18 2PD4 NAD 0.006435 0.44746 2.8436
19 3SXF BK5 0.01234 0.43033 2.8436
20 2PWY SAH 0.007303 0.42998 2.8436
21 4M37 SAH 0.009873 0.41834 2.8436
22 4BUZ OCZ 0.02537 0.41161 2.8436
23 4BUZ NAD 0.0216 0.41161 2.8436
24 4BUZ OAD 0.02537 0.41161 2.8436
25 2WE0 UMP 0.00806 0.41008 2.8436
26 1YC5 NCA 0.02682 0.40672 2.8436
27 1Z08 GNP 0.02785 0.40188 2.94118
28 2Q4W FAD 0.0128 0.43062 3.05344
29 3K87 FAD 0.04009 0.40224 3.24324
30 3KPB SAM 0.04465 0.4008 3.27869
31 1ECC PCP 0.00008776 0.52689 3.31754
32 5BUK FAD 0.01987 0.42911 3.31754
33 1XHL NDP 0.01518 0.42447 3.31754
34 1R18 SAH 0.01365 0.41465 3.31754
35 1DNP FAD 0.0239 0.40933 3.31754
36 5THY SAH 0.0176 0.40745 3.31754
37 1F0X FAD 0.04563 0.40515 3.31754
38 4PW3 MSS 0.02171 0.40121 3.31754
39 2FXV 5GP 0.00003005 0.55036 3.60825
40 2HNK SAH 0.006072 0.43067 3.76569
41 3W8X FAD 0.002676 0.47701 3.79147
42 1JG3 ADN 0.001816 0.46845 3.79147
43 3MB5 SAM 0.001466 0.46522 3.79147
44 5KVA SAM 0.001623 0.46119 3.79147
45 5EB4 FAD 0.009758 0.44398 3.79147
46 1RM6 FAD 0.01203 0.43817 3.79147
47 2G86 UMP 0.03695 0.4183 3.79147
48 5H3A D16 0.008397 0.41807 3.79147
49 1V7C HEY 0.01749 0.41635 3.79147
50 4EIL UMP 0.008905 0.41265 3.79147
51 5H3A UMP 0.008356 0.40933 3.79147
52 3FPF MTA 0.04895 0.40439 3.79147
53 3FPF TNA 0.04895 0.40439 3.79147
54 1NP7 FAD 0.03363 0.40284 3.79147
55 4POO SAM 0.005015 0.43984 4
56 1N4W FAD 0.01117 0.44264 4.2654
57 3PC3 P1T 0.00619 0.43025 4.2654
58 4Z24 FAD 0.03239 0.41673 4.2654
59 1I00 D16 0.02032 0.41167 4.2654
60 1I00 UMP 0.02032 0.41167 4.2654
61 4JB1 NAP 0.04763 0.41146 4.2654
62 4JB1 FAD 0.04908 0.41146 4.2654
63 1F28 UMP 0.009688 0.41087 4.2654
64 2F1K NAP 0.02187 0.41002 4.2654
65 2JJK R15 0.04992 0.40727 4.2654
66 5B3A 0JO 0.0231 0.40307 4.2654
67 2DPM SAM 0.02549 0.4009 4.2654
68 4D42 W0I 0.01437 0.44162 4.73934
69 4D42 NAP 0.01437 0.44162 4.73934
70 3ZEI AWH 0.01036 0.42942 4.73934
71 1QAN SAH 0.008488 0.42506 4.73934
72 5EOU ATP 0.01584 0.40976 4.73934
73 1E8G FCR 0.04748 0.40683 4.73934
74 1E8G FAD 0.04916 0.40683 4.73934
75 2AAZ UMP 0.01384 0.4033 4.73934
76 1L1Q 9DA 0.0000005246 0.63085 4.83871
77 1DL5 SAH 0.007041 0.43533 5.21327
78 1J0D 5PA 0.008231 0.43185 5.21327
79 1XKQ NDP 0.02268 0.41641 5.21327
80 1ZC3 GNP 0.01021 0.42562 5.30973
81 3P48 DUP 0.01002 0.40791 5.44218
82 1MZV AMP 0.0000003133 0.62123 5.6872
83 4GV8 DUP 0.009736 0.41288 5.91716
84 1SB8 NAD 0.04926 0.41065 5.96591
85 1QB7 ADE 0.0000005628 0.60905 6.16114
86 5AE2 FAD 0.04958 0.42273 6.16114
87 5AE2 FYC 0.04958 0.42273 6.16114
88 2VJJ RAM GLC GAL NAG NAG GLC 0.02192 0.41608 6.16114
89 3B8X G4M 0.04235 0.40306 6.16114
90 1T3Q FAD 0.003189 0.46579 6.63507
91 3C3Y SAH 0.003534 0.44058 6.63507
92 5A5W GUO 0.03612 0.41156 6.63507
93 3MBI HSX 0.000004133 0.56383 7.109
94 1QNF FAD 0.03202 0.40272 7.109
95 1COY AND 0.01607 0.44326 7.58294
96 1COY FAD 0.01006 0.44326 7.58294
97 1NAA ABL 0.01702 0.43979 7.58294
98 1NAA 6FA 0.01261 0.43979 7.58294
99 3VYW SAM 0.02058 0.40404 7.58294
100 1O5O U5P 0.000008214 0.55679 8.05687
101 1T57 FMN 0.00758 0.42754 8.05687
102 5G5G FAD 0.005724 0.4564 8.29694
103 3NRR UMP 0.009845 0.42924 8.53081
104 4GLL NAD 0.02441 0.41363 8.53081
105 4D9C PMP 0.02831 0.40151 8.53081
106 1I0S FMN 0.01636 0.41066 8.87574
107 1I1N SAH 0.009938 0.42903 9.00474
108 3SBD GNP 0.01593 0.4143 9.09091
109 1J3I UMP 0.008911 0.40798 9.47867
110 4ZAH T5K 0.02785 0.40588 9.47867
111 1FFU FAD 0.002816 0.46752 9.81595
112 4YSW FAD 0.01224 0.44983 9.95261
113 4YSW NAI 0.01238 0.44955 9.95261
114 1V97 FAD 0.0193 0.43951 9.95261
115 2Q1S NAI 0.04237 0.41118 9.95261
116 2J4D FAD 0.03242 0.40244 9.95261
117 5HSA FAS 0.02743 0.41979 10.9005
118 4B4D FAD 0.01928 0.40546 10.9005
119 1LH0 PRP 0.000317 0.51204 11.3744
120 1LH0 ORO 0.0001681 0.49909 11.3744
121 3LU1 NAD 0.01928 0.41667 11.3744
122 2PS1 PRP 0.000007383 0.57379 11.8483
123 2PS1 ORO 0.000004275 0.56313 11.8483
124 1WG8 SAM 0.01333 0.41824 11.8483
125 3S1S SAH 0.003123 0.44863 12.3223
126 1ZN7 PRP 0.00000009737 0.66403 12.7778
127 1ZN7 HSX 0.00000004682 0.66074 12.7778
128 1ZN7 ADE 0.00000004682 0.66074 12.7778
129 1P4A PCP 0.00007715 0.44646 12.7962
130 1N62 FAD 0.005213 0.45555 13.7441
131 3KO8 NAD 0.02954 0.40926 14.218
132 1XTT U5P 0.000006499 0.5681 14.6919
133 4OYA 1VE 0.02256 0.43764 14.6919
134 1FIQ FAD 0.01161 0.43284 14.6919
135 1Q0S SAH 0.01909 0.41028 16.5877
136 3NRZ FAD 0.004188 0.45729 18.9024
137 1UPF URF 0.00001541 0.56272 21.327
138 3HRD FAD 0.002477 0.47587 21.875
139 4P83 U5P 0.0000003503 0.61891 32.967
140 4JLS 3ZE 0.00000014 0.60241 45.3947
Pocket No.: 2; Query (leader) PDB : 1PZM; Ligand: 5GP; 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: 1pzm.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Feedback