Receptor
PDB id Resolution Class Description Source Keywords
1GKY 2 Å EC: 2.7.4.8 REFINED STRUCTURE OF THE COMPLEX BETWEEN GUANYLATE KINASE AND ITS SUBSTRATE GMP AT 2.0 ANGSTROMS RESOLUTION SACCHAROMYCES CEREVISIAE TRANSFERASE
Ref.: REFINED STRUCTURE OF THE COMPLEX BETWEEN GUANYLATE KINASE AND ITS SUBSTRATE GMP AT 2.0 A RESOLUTION. J.MOL.BIOL. V. 224 1127 1992
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
5GP A:187;
Valid;
none;
submit data
363.221 C10 H14 N5 O8 P c1nc2...
SO4 A:188;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1EX7 1.9 Å EC: 2.7.4.8 CRYSTAL STRUCTURE OF YEAST GUANYLATE KINASE IN COMPLEX WITH GUANOSINE-5'-MONOPHOSPHATE SACCHAROMYCES CEREVISIAE GUANYLATE KINASE SUBSTRATE-INDUCED FIT DOMAIN MOVEMENT GMP ATP SUBSTRATE SPECIFICITY X-RAY DIFFRACTION TRANSFERASE
Ref.: CRYSTAL STRUCTURE OF UNLIGATED GUANYLATE KINASE FROM YEAST REVEALS GMP-INDUCED CONFORMATIONAL CHANGES. J.MOL.BIOL. V. 307 247 2001
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1EX7 - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
2 1GKY - 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 5 families.
1 1EX7 - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
2 1GKY - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1EX7 - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
2 1GKY - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
3 2F3R ic50 = 0.5 uM G5P C20 H29 N10 O23 P5 c1nc(c2c(n....
4 2AN9 - GMP C10 H13 N5 O5 c1nc2c(n1[....
5 1LVG - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
6 1ZNY - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
7 1ZNX - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
8 1ZNZ - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
9 4QRH Ki = 7 uM 0O2 C10 H18 N5 O20 P5 c1nc2c(n1[....
10 2J41 - 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 : 1EX7; Ligand: 5GP; Similar sites found: 53
This union binding pocket(no: 1) in the query (biounit: 1ex7.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4P6X HCY 0.0151 0.41354 None
2 2J9D ADP 0.005068 0.43966 1.68067
3 2HNK SAH 0.0237 0.40509 2.15054
4 3I7V ATP 0.009761 0.40374 2.23881
5 4CNK FAD 0.02722 0.42406 2.68817
6 4B2Z P5S 0.03544 0.41408 2.68817
7 3ESS 18N 0.00278 0.43646 3.22581
8 4G7A AZM 0.002309 0.42654 3.22581
9 5TV6 PML 0.01172 0.40165 3.22581
10 1DMY AZM 0.005143 0.42186 3.76344
11 1QRP HH0 0.02853 0.40678 3.76344
12 3Q9O NAD 0.02298 0.40579 3.76344
13 3MTX PGT 0.01713 0.4249 3.97351
14 3ML5 AZM 0.002235 0.42719 4.30108
15 3RG9 WRA 0.02857 0.42018 4.30108
16 3RG9 NDP 0.03756 0.41075 4.30108
17 4C3Y FAD 0.04979 0.40858 4.30108
18 3A7R LAQ 0.008 0.44727 4.83871
19 5J60 FAD 0.04063 0.41351 4.83871
20 5H9Y BGC BGC BGC BGC 0.01129 0.41222 4.83871
21 1XK9 P34 0.01841 0.40735 4.83871
22 5E9X 5LA 0.04614 0.40381 4.83871
23 4U0I 0LI 0.04648 0.40038 4.83871
24 2XIQ MLC 0.01675 0.42298 4.85564
25 2VDF OCT 0.001882 0.46555 5.91398
26 5C0C ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA 0.03696 0.41914 5.91398
27 3LLZ GAL NGA 0.009007 0.4159 6.01504
28 4COQ SAN 0.001261 0.45277 6.45161
29 5F3I 5UJ 0.0304 0.40791 6.45161
30 4QJP V1F 0.01363 0.42225 7.52688
31 1REQ DCA 0.03272 0.42047 7.52688
32 2G30 ALA ALA PHE 0.01263 0.41668 7.52688
33 5CJF 520 0.009622 0.41345 8.06452
34 5FL5 82E 0.004773 0.42859 8.60215
35 5A3T MMK 0.03082 0.41002 8.60215
36 4HY1 19X 0.01528 0.40343 8.60215
37 5T8U LPA 0.01047 0.41163 9.13978
38 1NCQ W11 0.02513 0.40042 9.13978
39 2GAG NAD 0.009291 0.44589 9.67742
40 1NFQ NAI 0.03665 0.40821 9.67742
41 2P1C GG3 0.03734 0.40435 10.2151
42 2QZ3 XYP XYP XYP 0.01382 0.41721 10.2703
43 3AD8 NAD 0.009974 0.44099 10.3448
44 1DKF BMS 0.008789 0.42904 10.7527
45 2JIG PD2 0.00948 0.40885 10.7527
46 1WUB OTP 0.0385 0.41568 11.236
47 4Q0L V14 0.01864 0.41512 13.9785
48 3O03 NAP 0.03205 0.40542 13.9785
49 3TAY MN0 0.01482 0.42317 15.9509
50 2FLI DX5 0.02948 0.40017 18.2796
51 1ZK4 NAP 0.03017 0.41696 19.3548
52 4X5S AZM 0.002125 0.41715 26.3441
53 1UGY GLA GLC 0.001624 0.45813 45
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