Receptor
PDB id Resolution Class Description Source Keywords
1RQ2 1.86 Å NON-ENZYME: CELL_CYCLE MYCOBACTERIUM TUBERCULOSIS FTSZ IN COMPLEX WITH CITRATE MYCOBACTERIUM TUBERCULOSIS CELL CYCLE TUBULIN GTPASE SIGNALING PROTEIN
Ref.: STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS FTSZ REVEALS UNEXPECTED, G PROTEIN-LIKE CONFORMATIONAL SWITCHES. J.MOL.BIOL. V. 342 953 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CIT A:380;
Valid;
none;
ic50 = 3 mM
192.124 C6 H8 O7 C(C(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1RQ2 1.86 Å NON-ENZYME: CELL_CYCLE MYCOBACTERIUM TUBERCULOSIS FTSZ IN COMPLEX WITH CITRATE MYCOBACTERIUM TUBERCULOSIS CELL CYCLE TUBULIN GTPASE SIGNALING PROTEIN
Ref.: STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS FTSZ REVEALS UNEXPECTED, G PROTEIN-LIKE CONFORMATIONAL SWITCHES. J.MOL.BIOL. V. 342 953 2004
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 24 families.
1 1RQ2 ic50 = 3 mM CIT C6 H8 O7 C(C(=O)O)C....
2 1RLU - GSP C10 H16 N5 O13 P3 S 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 18 families.
1 1RQ2 ic50 = 3 mM CIT C6 H8 O7 C(C(=O)O)C....
2 1RLU - GSP C10 H16 N5 O13 P3 S c1nc2c(n1[....
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: CIT; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 CIT 1 1
2 HCA 0.576923 0.884615
3 MAH 0.44 0.807692
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1RQ2; Ligand: CIT; Similar sites found: 34
This union binding pocket(no: 1) in the query (biounit: 1rq2.bio1) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1N4W FAD 0.00935 0.41475 1.57068
2 2P9H IPT 0.02188 0.40033 2.23048
3 4MXP DB4 0.008248 0.41306 2.35602
4 3M89 GSP 0.000003297 0.57944 3.14136
5 2CHT TSA 0.01852 0.41224 3.14961
6 1FL2 FAD 0.009477 0.41074 3.22581
7 4D86 ADP 0.001889 0.42661 3.66492
8 3PNA CMP 0.01011 0.42122 3.66492
9 1KOL NAD 0.006564 0.41465 3.66492
10 1BZL FAD 0.04263 0.40967 3.66492
11 1P77 ATR 0.02597 0.4046 4.41176
12 3ITJ CIT 0.01306 0.42052 4.43787
13 4EI7 GDP 0.00000002938 0.60464 6.02094
14 1W62 PYC 0.02202 0.40834 6.02094
15 2CJU PHX 0.03675 0.40155 6.61157
16 5EYP GDP 0.00000003918 0.6253 7.06806
17 5EYP GTP 0.0000001953 0.59354 7.06806
18 3RYC GTP 0.00000004363 0.63023 7.69231
19 3RYC GDP 0.0000003016 0.58078 7.69231
20 5ITZ GDP 0.0000003694 0.57459 8.11518
21 5ITZ GTP 0.0000007375 0.56931 8.11518
22 5EIB GTP 0.0000005242 0.52893 8.11518
23 2GAG NAD 0.0131 0.40254 8.11518
24 4JBL MET 0.03139 0.4003 8.55457
25 3F8D FAD 0.03124 0.40645 8.66873
26 2GN3 MAN 0.04457 0.40043 9.12698
27 3ZBQ GDP 0.000000643 0.57499 9.42408
28 4LNU GTP 0.0000004603 0.57791 9.53846
29 4LNU GDP 0.0000003697 0.57193 9.53846
30 3AD8 NAD 0.01162 0.40164 10.3448
31 2OUA AES 0.02139 0.40585 10.6383
32 1WHT BZS 0.02653 0.4001 12.8906
33 2BTO GTP 0.00000006909 0.60738 13.8889
34 3CB2 GDP 0.0000001971 0.54836 15.9686
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