Receptor
PDB id Resolution Class Description Source Keywords
1CY6 2.5 Å EC: 5.99.1.2 COMPLEX OF E.COLI DNA TOPOISOMERASE I WITH 3' THYMIDINE MONO ESCHERICHIA COLI DNA TOPOISOMERASE RELAXING ENZYME ISOMERASE
Ref.: PROTEIN-NUCLEOTIDE INTERACTIONS IN E. COLI DNA TOPO I. NAT.STRUCT.BIOL. V. 6 961 1999
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PO4 A:1001;
A:1002;
A:1003;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
94.971 O4 P [O-]P...
T3P A:600;
 Valid;
 none;
 submit data
322.208 C10 H15 N2 O8 P CC1=C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1CY2 2.3 Å EC: 5.99.1.2 COMPLEX OF E.COLI DNA TOPOISOMERASE I WITH TPTPTP3' ESCHERICHIA COLI DNA TOPOISOMERASE RELAXING ENZYME ISOMERASE
Ref.: PROTEIN-NUCLEOTIDE INTERACTIONS IN E. COLI DNA TOPO I. NAT.STRUCT.BIOL. V. 6 961 1999
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1CY0 - A3P C10 H15 N5 O10 P2 c1nc(c2c(n....
2 1CY6 - T3P C10 H15 N2 O8 P CC1=CN(C(=....
3 1CY1 - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
4 1CY8 - T3P C10 H15 N2 O8 P CC1=CN(C(=....
5 1CY7 - TMP C10 H15 N2 O8 P CC1=CN(C(=....
6 1CY2 - TMP C10 H15 N2 O8 P CC1=CN(C(=....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1CY0 - A3P C10 H15 N5 O10 P2 c1nc(c2c(n....
2 1CY6 - T3P C10 H15 N2 O8 P CC1=CN(C(=....
3 1CY1 - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
4 1CY8 - T3P C10 H15 N2 O8 P CC1=CN(C(=....
5 1CY7 - TMP C10 H15 N2 O8 P CC1=CN(C(=....
6 1CY2 - TMP C10 H15 N2 O8 P CC1=CN(C(=....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1CY0 - A3P C10 H15 N5 O10 P2 c1nc(c2c(n....
2 1CY6 - T3P C10 H15 N2 O8 P CC1=CN(C(=....
3 1CY1 - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
4 1CY8 - T3P C10 H15 N2 O8 P CC1=CN(C(=....
5 1CY7 - TMP C10 H15 N2 O8 P CC1=CN(C(=....
6 1CY2 - TMP C10 H15 N2 O8 P CC1=CN(C(=....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: T3P; Similar ligands found: 56
No: Ligand ECFP6 Tc MDL keys Tc
1 T3P 1 1
2 THP 0.753846 0.971014
3 LLT 0.629032 0.84507
4 THM 0.629032 0.84507
5 TMP 0.6 0.957143
6 UM3 0.573529 0.955882
7 FDM 0.569444 0.917808
8 NYM 0.569444 0.930556
9 0DN 0.560606 0.805556
10 TYD 0.56 0.943662
11 ATY 0.556962 0.917808
12 AZZ 0.549296 0.824324
13 TBD 0.545455 0.905405
14 TTP 0.531646 0.943662
15 ATM 0.525641 0.893333
16 AZD 0.506024 0.881579
17 2DT 0.5 0.957143
18 TXS 0.5 0.763158
19 TTP MG 0.487805 0.915493
20 T3S 0.486842 0.763158
21 DAU 0.483516 0.905405
22 TPE 0.483516 0.868421
23 3DR DT DT DT DT DT 0.479167 0.878378
24 TLO 0.477273 0.891892
25 9RC 0.47191 0.804878
26 3YN 0.462366 0.88
27 18T 0.456522 0.88
28 1JB 0.456522 0.88
29 TRH 0.456522 0.88
30 3R2 0.456522 0.868421
31 TDX 0.456522 0.891892
32 ABT 0.455556 0.858974
33 D3T 0.451219 0.943662
34 DWN 0.446809 0.857143
35 T3Q 0.446809 0.857143
36 T3F 0.446809 0.857143
37 0N2 0.442105 0.846154
38 T46 0.442105 0.88
39 0FX 0.4375 0.857143
40 MMF 0.4375 0.857143
41 DT ME6 DT 0.428571 0.844156
42 QDM 0.428571 0.846154
43 ADS THS THS THS 0.428571 0.755814
44 FNF 0.424242 0.868421
45 JHZ 0.424242 0.835443
46 AKM 0.424242 0.8375
47 1YF 0.424242 0.868421
48 DPB 0.423529 0.902778
49 PAX 0.422414 0.82716
50 4TG 0.42 0.868421
51 5HU 0.417722 0.943662
52 D4M 0.410256 0.913043
53 UFP 0.405063 0.878378
54 0BT 0.404494 0.855263
55 WMJ 0.402174 0.738095
56 BRU 0.4 0.878378
Similar Ligands (3D)
Ligand no: 1; Ligand: T3P; Similar ligands found: 67
No: Ligand Similarity coefficient
1 U3P 0.9522
2 101 0.9498
3 C3P 0.9417
4 UA3 0.9279
5 103 0.9245
6 3AM 0.9189
7 UMF 0.9161
8 A3G 0.9156
9 3GP 0.9095
10 ACK 0.9095
11 QQX 0.9039
12 U2P 0.9038
13 UVC 0.9003
14 C2P 0.8995
15 SGP 0.8971
16 2AM 0.8965
17 2GP 0.8927
18 M0Y 0.8890
19 OVE 0.8883
20 IGP 0.8869
21 VM7 0.8863
22 IAG 0.8855
23 1FL 0.8818
24 D5M 0.8813
25 UMP 0.8797
26 G 0.8746
27 XTS 0.8715
28 BK2 0.8703
29 0DJ 0.8698
30 1SF 0.8697
31 ADN 0.8697
32 AMP 0.8690
33 ZAS 0.8685
34 4OZ 0.8682
35 GMP 0.8675
36 RVC 0.8671
37 6MA 0.8656
38 XEV 0.8653
39 21E 0.8650
40 M0Z 0.8642
41 Q4G 0.8636
42 MTA 0.8635
43 5BX 0.8633
44 AQ1 0.8625
45 8OG 0.8617
46 Y3J 0.8617
47 PY1 0.8617
48 MCY 0.8607
49 FX5 0.8605
50 A3S 0.8601
51 EAE 0.8593
52 28B 0.8590
53 3AD 0.8589
54 6F3 0.8583
55 AV4 0.8569
56 U4J 0.8563
57 Q92 0.8561
58 C5P 0.8561
59 KWV 0.8559
60 AUV 0.8555
61 TVC 0.8549
62 ID2 0.8546
63 AGV 0.8542
64 JMQ 0.8542
65 7VF 0.8542
66 EZN 0.8542
67 MBY 0.8531
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1CY2; Ligand: TMP; 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: 1cy2.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1CY2; Ligand: TMP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1cy2.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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