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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 REVEAL 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(=...
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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 REVEAL 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 17 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: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 CIT 1 1
2 7QD 0.653846 0.958333
3 HCA 0.576923 0.884615
4 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 with APoc: 93
This union binding pocket(no: 1) in the query (biounit: 1rq2.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 4WG0 CHD None
2 5O0Z 9GB None
3 4Z7X 3CX 0.840336
4 3HDY FAD 2.09424
5 3HDY GDU 2.09424
6 2P9H IPT 2.23048
7 3UYW TAU 2.33645
8 4MXP DB4 2.35602
9 4Y9D NAI 2.35602
10 5KGS 6SR 2.35602
11 4GKV NAD 2.38095
12 3THR C2F 2.38908
13 1CT9 AMP 2.6178
14 4IA6 EIC 2.87958
15 2BHZ MAL 2.87958
16 3M89 GSP 3.14136
17 2CHT TSA 3.14961
18 1XG5 NAP 3.22581
19 1FL2 FAD 3.22581
20 2RI1 GLP 3.40426
21 5TCI MLI 3.62319
22 1M0S CIT 3.65297
23 3PNA CMP 3.66492
24 1KOL NAD 3.66492
25 4D86 ADP 3.66492
26 4YAC NAI 3.66492
27 2EW5 Y12 3.8674
28 2P3V SRT 3.90625
29 4GN8 ASO 3.9267
30 1PIG GLC GLC 3.9267
31 2HZL PYR 4.10959
32 4A59 AMP 4.18848
33 5OLK DTP 4.18848
34 5IM3 DTP 4.18848
35 1LOP SIN ALA PRO ALA NIT 4.26829
36 1P77 ATR 4.41176
37 3ITJ CIT 4.43787
38 3ITJ FAD 4.43787
39 4MRP GSH 4.45026
40 4EXO PYR 4.79452
41 3WW2 SF9 4.97382
42 2CUN 3PG 4.97382
43 4V15 PLP 4.97382
44 5XJD 87L 5
45 5A1S FLC 5.13393
46 1NU4 MLA 5.15464
47 4PB2 5UD 5.2356
48 3UCJ AZM 5.72687
49 3V0H I3P 5.8997
50 3KP6 SAL 5.96026
51 4EI7 GDP 6.02094
52 1W62 PYC 6.02094
53 3WUR O4B 6.43275
54 5XNA SHV 6.52174
55 2CJU PHX 6.61157
56 1ZBQ NAD 6.72783
57 5EYP GDP 7.06806
58 5EYP GTP 7.06806
59 2I5F 5IP 7.33945
60 5NC1 NAG 7.59494
61 5LXT GTP 7.69231
62 5LXT 7AK 7.69231
63 5LXT GDP 7.69231
64 3RYC GDP 7.69231
65 3RYC GTP 7.69231
66 2BQP GLC 7.69231
67 3B8I OXL 8.01394
68 5EIB GTP 8.11518
69 5ITZ GDP 8.11518
70 5ITZ GTP 8.11518
71 2GAG NAD 8.11518
72 4JBL MET 8.55457
73 3LJU IP9 8.63874
74 1ONI BEZ 8.69565
75 2GN3 MAN 9.12698
76 2YVJ NAI 9.1623
77 3ZBQ GDP 9.42408
78 4LNU GTP 9.53846
79 4LNU GDP 9.53846
80 1OFS SUC 9.62567
81 1O5Q PYR 9.94764
82 3AD8 NAD 10.3448
83 2OUA AES 10.6383
84 4JZ8 CIT 10.9948
85 3KIH GDL 11.3402
86 1C3X 8IG 12.8272
87 1WHT BZS 12.8906
88 6GMN F4E 13.5802
89 2BTO GTP 13.8889
90 3CB2 GDP 15.9686
91 5ZCO PGV 22.0183
92 5Z84 CHD 22.0183
93 5ZCO CHD 22.0183
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