Receptor
PDB id Resolution Class Description Source Keywords
2R75 1.4 Å NON-ENZYME: CELL_CYCLE AQUIFEX AEOLICUS FTSZ WITH 8-MORPHOLINO-GTP AQUIFEX AEOLICUS GTPASE TUBULIN-LIKE INHIBITOR CELL CYCLE
Ref.: PROBING FTSZ AND TUBULIN WITH C8-SUBSTITUTED GTP ANALOGS REVEALS DIFFERENCES IN THEIR NUCLEOTIDE BINDING SITES CHEM.BIOL. V. 15 189 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
01G 1:614;
Valid;
none;
Kd = 714 nM
608.285 C14 H23 N6 O15 P3 C1COC...
MG 1:615;
Invalid;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2R75 1.4 Å NON-ENZYME: CELL_CYCLE AQUIFEX AEOLICUS FTSZ WITH 8-MORPHOLINO-GTP AQUIFEX AEOLICUS GTPASE TUBULIN-LIKE INHIBITOR CELL CYCLE
Ref.: PROBING FTSZ AND TUBULIN WITH C8-SUBSTITUTED GTP ANALOGS REVEALS DIFFERENCES IN THEIR NUCLEOTIDE BINDING SITES CHEM.BIOL. V. 15 189 2008
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 24 families.
1 2R6R - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
2 2R75 Kd = 714 nM 01G C14 H23 N6 O15 P3 C1COCCN1c2....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 2R6R - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
2 2R75 Kd = 714 nM 01G C14 H23 N6 O15 P3 C1COCCN1c2....
50% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 4DXD - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
2 3WGM - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
3 2RHL - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
4 2RHO - GSP C10 H16 N5 O13 P3 S c1nc2c(n1[....
5 5XDV - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
6 5XDT - MB3 C5 H9 N O CN1CCCC1=O
7 5H5G - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
8 5H5H - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
9 5H5I - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
10 5XDW - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
11 5MN4 - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
12 5XDU - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
13 1W5F - G2P C11 H18 N5 O13 P3 c1nc2c(n1[....
14 1RQ2 ic50 = 3 mM CIT C6 H8 O7 C(C(=O)O)C....
15 1RLU - GSP C10 H16 N5 O13 P3 S c1nc2c(n1[....
16 1W5B - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
17 1W5A - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
18 1W58 - G2P C11 H18 N5 O13 P3 c1nc2c(n1[....
19 2VAP - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
20 2R6R - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
21 2R75 Kd = 714 nM 01G C14 H23 N6 O15 P3 C1COCCN1c2....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 01G; Similar ligands found: 30
No: Ligand ECFP6 Tc MDL keys Tc
1 01G 1 1
2 GTP 0.518868 0.902439
3 MGP 0.495327 0.870588
4 6G0 0.490741 0.870588
5 GP3 0.46729 0.903614
6 GDP 0.462963 0.902439
7 GSP 0.442478 0.860465
8 G1R 0.433628 0.891566
9 MGT 0.433628 0.791209
10 DGT 0.433628 0.903614
11 0O2 0.432203 0.890244
12 8GT 0.423423 0.795455
13 GAV 0.422414 0.870588
14 GNH 0.419643 0.891566
15 GNP 0.417391 0.880952
16 GTG 0.414634 0.872093
17 GH3 0.413793 0.879518
18 GPD 0.412698 0.883721
19 G2R 0.411765 0.915663
20 GCP 0.408696 0.880952
21 G5P 0.408 0.903614
22 CAG 0.407407 0.824176
23 GDD 0.406504 0.892857
24 GDC 0.406504 0.892857
25 GKE 0.406504 0.892857
26 GDR 0.403226 0.892857
27 GFB 0.403226 0.892857
28 MGO 0.4 0.786517
29 6CK 0.4 0.872093
30 G3A 0.4 0.903614
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2R75; Ligand: 01G; Similar sites found: 70
This union binding pocket(no: 1) in the query (biounit: 2r75.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4WG0 CHD 0.01214 0.4279 None
2 1UO5 PIH 0.03618 0.42663 None
3 3PQC GDP 0.019 0.40315 2.05128
4 3M89 GSP 0.0000003146 0.6405 2.07101
5 1XX4 BAM 0.03266 0.41457 2.29885
6 4XDZ 40E 0.0328 0.40306 2.66272
7 1M0S CIT 0.001592 0.46991 2.73973
8 2X1L ADN 0.01206 0.4247 2.95858
9 1TZJ A3B 0.0329 0.40755 2.95858
10 4LC1 GDP 0.0281 0.40188 2.95858
11 1UXX XYP XYP XYP XYP XYP 0.04011 0.40147 3.00752
12 5E4R 40E 0.02951 0.40594 3.25444
13 3DTU DXC 0.0205 0.4205 3.43511
14 1XZ3 ICF 0.04168 0.42274 3.44828
15 5UQW GDP 0.003484 0.41335 3.84615
16 4YNU FAD 0.008626 0.40417 3.84615
17 2X2T GAL NGA 0.01409 0.41631 3.92157
18 5TQZ GLC 0.03781 0.40709 4
19 1BZL FAD 0.02182 0.41248 4.14201
20 4XNV BUR 0.03715 0.40926 4.14201
21 3OQJ 3CX 0.03866 0.40232 4.14201
22 2H88 TEO 0.02403 0.40921 4.36508
23 4D86 ADP 0.001267 0.44243 4.43787
24 1N4W FAD 0.002667 0.4242 4.43787
25 1YRB GDP 0.006244 0.42249 4.58015
26 2GMP NAG MAN 0.04286 0.40126 4.7619
27 4UP4 NDG 0.01951 0.40071 5.02959
28 5X2N ALA 0.03846 0.40425 5.52995
29 1R6N 434 0.02114 0.42012 5.6872
30 2UVO NDG 0.02419 0.41423 5.84795
31 3CV2 COA 0.01936 0.42309 5.91716
32 5CPZ SIA SIA GAL NGA GAL 0.0346 0.40097 6.33803
33 2VOH CIT 0.03117 0.42155 6.36943
34 5IFK HPA 0.02069 0.41698 6.41026
35 1TUU AMP 0.02106 0.41217 6.76692
36 3GJ0 GDP 0.03024 0.40026 6.78733
37 4XDY HIO 0.0367 0.40013 6.80473
38 3KP6 SAL 0.01531 0.433 7.28477
39 1HE1 AF3 0.03837 0.40398 7.38636
40 5HTX ADP 0.004175 0.44357 7.39645
41 3F8D FAD 0.02149 0.40317 7.39645
42 3B6C SDN 0.02886 0.40912 7.69231
43 2R0D 4IP 0.02846 0.40944 7.78098
44 4JBL MET 0.01243 0.42856 7.98817
45 2YVF NAD 0.01722 0.40265 7.98817
46 2YVJ NAI 0.01345 0.40033 7.98817
47 5TVM PUT 0.0197 0.41927 8.61539
48 2Q8H TF4 0.03647 0.40674 9.1716
49 2WW4 ADP 0.01861 0.40716 9.89399
50 1L0I PSR 0.03145 0.41281 10.2564
51 1W62 PYC 0.02813 0.40971 10.6509
52 3ZBQ GDP 0.000001617 0.49664 10.9467
53 5M6N 7H9 0.004515 0.45179 12.7119
54 3CTY FAD 0.009226 0.40296 12.7219
55 2D24 XYS XYS 0.04707 0.40081 13.3136
56 3RYC GTP 0.0000000009448 0.66288 14.7929
57 5ITZ GTP 0.000000007859 0.6261 14.7929
58 5EIB GTP 0.0000000148 0.61532 14.7929
59 5EYP GDP 0.00000001335 0.61072 14.7929
60 5ITZ GDP 0.00000007192 0.60735 14.7929
61 5EYP GTP 0.00000001382 0.60369 14.7929
62 4LNU GTP 0.00000001919 0.59832 14.7929
63 3RYC GDP 0.00000007793 0.56333 14.7929
64 4LNU GDP 0.000000272 0.53043 14.7929
65 5LXT GTP 0.00000007452 0.40255 14.7929
66 1LOB MMA 0.01027 0.43446 15.3846
67 3CB2 GDP 0.00000007642 0.51878 15.9763
68 4EI7 GDP 0.000000001222 0.68062 19.5266
69 2BTO GTP 0.000000000151 0.66044 20.7101
70 4LBP 1WG 0.0336 0.40163 28
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