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 29 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 20 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 (31)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 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 6RVQ - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
8 6SI9 Kd = 18.2 nM GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
9 6RVP - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
10 5H5G - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
11 6RVN Kd = 18.2 nM GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
12 6KVP - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
13 5H5H - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
14 5H5I - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
15 6KVQ Kd = 0.88 uM DVX C33 H25 B Br F7 N4 O5 [B-]1(n2c(....
16 5XDW - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
17 5MN4 - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
18 5XDU - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
19 1W5F - G2P C11 H18 N5 O13 P3 c1nc2c(n1[....
20 1RQ2 ic50 = 3 mM CIT C6 H8 O7 C(C(=O)O)C....
21 1RLU - GSP C10 H16 N5 O13 P3 S c1nc2c(n1[....
22 1W5B - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
23 1W5A - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
24 1W58 - G2P C11 H18 N5 O13 P3 c1nc2c(n1[....
25 2VAP - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
26 6LL5 - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
27 6LL6 - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
28 6UMK - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
29 6UNX - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
30 2R6R - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
31 2R75 Kd = 714 nM 01G C14 H23 N6 O15 P3 C1COCCN1c2....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 01G; Similar ligands found: 34
No: Ligand ECFP6 Tc MDL keys Tc
1 01G 1 1
2 GTP 0.518868 0.902439
3 QBQ 0.5 0.890244
4 MGP 0.495327 0.870588
5 6G0 0.490741 0.870588
6 GP3 0.46729 0.903614
7 GDP 0.462963 0.902439
8 GSP 0.442478 0.860465
9 G1R 0.433628 0.891566
10 MGT 0.433628 0.791209
11 DGT 0.433628 0.903614
12 0O2 0.432203 0.890244
13 8GT 0.423423 0.795455
14 GAV 0.422414 0.870588
15 GNH 0.419643 0.891566
16 GNP 0.417391 0.880952
17 9GM 0.417391 0.880952
18 GTG 0.414634 0.872093
19 GH3 0.413793 0.879518
20 GPD 0.412698 0.883721
21 G2R 0.411765 0.915663
22 GCP 0.408696 0.880952
23 G5P 0.408 0.903614
24 CAG 0.407407 0.824176
25 GDC 0.406504 0.892857
26 GDD 0.406504 0.892857
27 GKE 0.406504 0.892857
28 GDR 0.403226 0.892857
29 GFB 0.403226 0.892857
30 JSQ 0.401786 0.793103
31 HFD 0.401786 0.793103
32 G3A 0.4 0.903614
33 MGO 0.4 0.786517
34 6CK 0.4 0.872093
Similar Ligands (3D)
Ligand no: 1; Ligand: 01G; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2R75; Ligand: 01G; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2r75.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
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