Receptor
PDB id Resolution Class Description Source Keywords
2ENB 2.05 Å EC: 3.1.31.1 CRYSTAL STRUCTURES OF THE BINARY CA2+ AND PDTP COMPLEXES AND TERNARY COMPLEX OF THE ASP 21->GLU MUTANT OF STAPHYLOCOCCALI MPLICATIONS FOR CATALYSIS AND LIGAND BINDING STAPHYLOCOCCUS AUREUS HYDROLASE(PHOSPHORIC DIESTER)
Ref.: CRYSTAL STRUCTURES OF THE BINARY CA2+ AND PDTP COMP THE TERNARY COMPLEX OF THE ASP21-->GLU MUTANT OF STAPHYLOCOCCAL NUCLEASE. IMPLICATIONS FOR CATALYSIS LIGAND BINDING. BIOCHEMISTRY V. 33 8007 1994
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
THP A:142;
Valid;
none;
submit data
402.188 C10 H16 N2 O11 P2 CC1=C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3MEH 1.5 Å EC: 3.1.31.1 CRYSTAL STRUCTURE OF STAPHYLOCOCCAL NUCLEASE VARIANT DELTA+P CRYOGENIC TEMPERATURE STAPHYLOCOCCUS AUREUS HYPERSTABLE VARIANT HYDROLASE PDTP CAVITY PRESSURE
Ref.: CAVITIES DETERMINE THE PRESSURE UNFOLDING OF PROTEI PROC.NATL.ACAD.SCI.USA V. 109 6945 2012
Members (43)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5NUC - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
2 1A3U - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
3 4WOR - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
4 1STH - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
5 1ENC - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
6 3NQT - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
7 1STA - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
8 3PMF - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
9 1STY - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
10 3MEH - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
11 1STB - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
12 1TR5 - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
13 1A2U - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
14 3R3O - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
15 3BDC - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
16 1NUC - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
17 3MXP - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
18 1A2T - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
19 1SYB - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
20 2NUC - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
21 3MVV - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
22 3OSO - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
23 3MZ5 - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
24 1A3T - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
25 2SNM - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
26 3MHB - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
27 1SYF - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
28 3D8G - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
29 2ENB - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
30 1SNC - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
31 1TT2 - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
32 3NUC - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
33 3NXW - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
34 1SNM - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
35 1STG - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
36 1AEX - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
37 3NP8 - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
38 3D6C - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
39 2OXP - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
40 3DHQ - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
41 1SYD - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
42 3NK9 - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
43 1A3V - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
70% Homology Family (43)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5NUC - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
2 1A3U - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
3 4WOR - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
4 1STH - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
5 1ENC - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
6 3NQT - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
7 1STA - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
8 3PMF - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
9 1STY - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
10 3MEH - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
11 1STB - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
12 1TR5 - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
13 1A2U - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
14 3R3O - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
15 3BDC - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
16 1NUC - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
17 3MXP - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
18 1A2T - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
19 1SYB - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
20 2NUC - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
21 3MVV - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
22 3OSO - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
23 3MZ5 - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
24 1A3T - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
25 2SNM - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
26 3MHB - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
27 1SYF - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
28 3D8G - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
29 2ENB - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
30 1SNC - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
31 1TT2 - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
32 3NUC - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
33 3NXW - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
34 1SNM - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
35 1STG - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
36 1AEX - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
37 3NP8 - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
38 3D6C - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
39 2OXP - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
40 3DHQ - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
41 1SYD - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
42 3NK9 - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
43 1A3V - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
50% Homology Family (43)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5NUC - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
2 1A3U - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
3 4WOR - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
4 1STH - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
5 1ENC - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
6 3NQT - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
7 1STA - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
8 3PMF - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
9 1STY - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
10 3MEH - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
11 1STB - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
12 1TR5 - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
13 1A2U - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
14 3R3O - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
15 3BDC - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
16 1NUC - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
17 3MXP - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
18 1A2T - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
19 1SYB - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
20 2NUC - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
21 3MVV - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
22 3OSO - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
23 3MZ5 - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
24 1A3T - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
25 2SNM - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
26 3MHB - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
27 1SYF - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
28 3D8G - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
29 2ENB - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
30 1SNC - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
31 1TT2 - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
32 3NUC - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
33 3NXW - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
34 1SNM - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
35 1STG - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
36 1AEX - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
37 3NP8 - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
38 3D6C - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
39 2OXP - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
40 3DHQ - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
41 1SYD - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
42 3NK9 - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
43 1A3V - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: THP; Similar ligands found: 60
No: Ligand ECFP6 Tc MDL keys Tc
1 THP 1 1
2 T3P 0.753846 0.971014
3 TMP 0.661972 0.985507
4 NYM 0.652778 0.957747
5 FDM 0.652778 0.944444
6 ATM 0.602564 0.918919
7 ATY 0.592593 0.944444
8 DT DT DT 0.581395 0.916667
9 TYD 0.556962 0.971429
10 DT DT DT DT DT 0.549451 0.944444
11 2DT 0.540541 0.985507
12 DT DT PST 0.537634 0.868421
13 TTP 0.53012 0.971429
14 THM 0.528571 0.84507
15 LLT 0.528571 0.84507
16 TBD 0.506024 0.931507
17 AZD 0.505747 0.906667
18 DC DC DT DG 0.505155 0.864865
19 TPE 0.5 0.893333
20 PAX 0.5 0.85
21 0DN 0.493151 0.830986
22 18T 0.473684 0.905405
23 TRH 0.473684 0.905405
24 1JB 0.473684 0.905405
25 ABT 0.473118 0.883117
26 DT ME6 DT 0.471698 0.868421
27 DAU 0.46875 0.905405
28 AZZ 0.468354 0.8
29 T3Q 0.463918 0.881579
30 T3F 0.463918 0.881579
31 UFP 0.4625 0.90411
32 TLO 0.462366 0.917808
33 0N2 0.459184 0.87013
34 TDX 0.458333 0.917808
35 3R2 0.458333 0.893333
36 5HU 0.45679 0.943662
37 BRU 0.45679 0.90411
38 ADS THS THS THS 0.45614 0.755814
39 MMF 0.454545 0.881579
40 5IU 0.451219 0.90411
41 D4M 0.45 0.941176
42 DWN 0.44898 0.881579
43 3YN 0.44898 0.905405
44 QDM 0.445545 0.87013
45 TXS 0.444444 0.786667
46 T46 0.444444 0.905405
47 DT DC 0.443396 0.855263
48 FNF 0.441176 0.893333
49 1YF 0.441176 0.893333
50 AKM 0.441176 0.860759
51 0FX 0.44 0.881579
52 D3T 0.436782 0.971429
53 T3S 0.433735 0.786667
54 DA DT DA DA 0.433333 0.814815
55 UM3 0.43038 0.927536
56 JHZ 0.427184 0.858974
57 4TG 0.423077 0.893333
58 BVP 0.420455 0.943662
59 QUH 0.409091 0.881579
60 FUH 0.409091 0.881579
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3MEH; Ligand: THP; 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: 3meh.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
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