Receptor
PDB id Resolution Class Description Source Keywords
2JKY 2.3 Å EC: 2.4.2.8 SACCHAROMYCES CEREVISIAE HYPOXANTHINE-GUANINE PHOSPHORIBOSYLTRANSFERASE IN COMPLEX WITH GMP (GUANOSINE 5'- MONOPHOSPHATE) (TETRAGONAL CRYSTAL FORM) SACCHAROMYCES CEREVISIAE NUCLEUS MAGNESIUM GMP COMPLEX FLIP PEPTIDE-PLANE GLYCOSYLTRANSFERASE TRANSFERASE METAL-BINDING PURINE SAL
Ref.: FUNCTIONAL SIGNIFICANCE OF FOUR SUCCESSIVE GLYCINE IN THE PYROPHOSPHATE BINDING LOOP OF FUNGAL 6-OXOPU PHOSPHORIBOSYLTRANSFERASES. PROTEIN SCI. V. 21 1185 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
5GP A:300;
B:300;
Valid;
Valid;
none;
none;
submit data
363.221 C10 H14 N5 O8 P c1nc2...
MG A:302;
Invalid;
none;
submit data
24.305 Mg [Mg+2...
SO4 A:301;
B:301;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2JKY 2.3 Å EC: 2.4.2.8 SACCHAROMYCES CEREVISIAE HYPOXANTHINE-GUANINE PHOSPHORIBOSYLTRANSFERASE IN COMPLEX WITH GMP (GUANOSINE 5'- MONOPHOSPHATE) (TETRAGONAL CRYSTAL FORM) SACCHAROMYCES CEREVISIAE NUCLEUS MAGNESIUM GMP COMPLEX FLIP PEPTIDE-PLANE GLYCOSYLTRANSFERASE TRANSFERASE METAL-BINDING PURINE SAL
Ref.: FUNCTIONAL SIGNIFICANCE OF FOUR SUCCESSIVE GLYCINE IN THE PYROPHOSPHATE BINDING LOOP OF FUNGAL 6-OXOPU PHOSPHORIBOSYLTRANSFERASES. PROTEIN SCI. V. 21 1185 2012
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 2JKY - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
2 2XBU - 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 2JKY - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
2 2XBU - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2JKY - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
2 2XBU - 5GP C10 H14 N5 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 : 2JKY; Ligand: 5GP; 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: 2jky.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2JKY; Ligand: 5GP; Similar sites found: 49
This union binding pocket(no: 2) in the query (biounit: 2jky.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1J0D 5PA 0.007932 0.41999 2.34742
2 3ZEI AWH 0.009284 0.41944 2.34742
3 4I54 1C1 0.01096 0.41725 2.34742
4 1D1Q 4NP 0.01796 0.40573 2.48447
5 3VC3 C6P 0.007144 0.4207 2.8169
6 1D6S MET PLP 0.00924 0.41236 2.8169
7 1D6S PLP MET 0.009248 0.41073 2.8169
8 1LH0 ORO 0.0002657 0.45951 3.28639
9 3SSO SAH 0.01721 0.41832 3.28639
10 3W8X FAD 0.004675 0.45044 3.75587
11 1UPF URF 0.0003635 0.41537 3.75587
12 3WVR AMP 0.008449 0.40117 3.75587
13 3HVJ 705 0.005302 0.44079 4.22535
14 4MIG G3F 0.02177 0.41984 4.22535
15 1P1C SAH 0.008195 0.41481 4.52261
16 3MB5 SAM 0.008645 0.41372 4.69484
17 1L1Q 9DA 0.000006617 0.5526 4.83871
18 1FFU FAD 0.01917 0.41211 5.16432
19 2BES RES 0.008102 0.40596 5.23256
20 4JLS 3ZE 0.000000234 0.65217 5.26316
21 1O5O U5P 0.0001213 0.4757 5.6338
22 2ZYJ PGU 0.01168 0.41196 6.10329
23 1ZN7 PRP 0.000002092 0.57287 6.66667
24 1ZN7 ADE 0.0000004167 0.57159 6.66667
25 1ZN7 HSX 0.0000004167 0.57159 6.66667
26 1QB7 ADE 0.0000007259 0.56217 7.51174
27 5VZ0 ADP 0.00664 0.40807 7.98122
28 1PN0 IPH 0.04202 0.4051 7.98122
29 1PN0 FAD 0.04067 0.4051 7.98122
30 1MZV AMP 0.0000007451 0.60112 8.4507
31 1XTT U5P 0.00007184 0.48287 8.4507
32 3PC3 P1T 0.006865 0.41508 8.4507
33 3ZGJ RMN 0.01853 0.40141 8.4507
34 2FXV 5GP 0.0003844 0.47721 8.76289
35 3B9Q MLI 0.01819 0.40982 9.27152
36 3MBI HSX 0.00001002 0.55586 9.38967
37 3HRD FAD 0.02391 0.41204 9.38967
38 1ECC PCP 0.0002129 0.41522 11.2676
39 4RHY 3QG 0.0000009328 0.52557 11.9403
40 3TAY MN0 0.002809 0.43833 12.2699
41 1Z4O GL1 0.008816 0.40034 12.6697
42 2PS1 PRP 0.00001251 0.53983 12.6761
43 2PS1 ORO 0.000002567 0.53243 12.6761
44 4XQC NAD 0.02406 0.41362 13.1455
45 1N62 FAD 0.0345 0.4013 13.1455
46 1P4A PCP 0.0004362 0.44159 15.0235
47 4YGM URA 0.01174 0.42022 19.2308
48 4P83 U5P 0.000002409 0.57702 21.5962
49 3ICS FAD 0.02612 0.40737 21.5962
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