Receptor
PDB id Resolution Class Description Source Keywords
1STB 2 Å EC: 3.1.31.1 ACCOMMODATION OF INSERTION MUTATIONS ON THE SURFACE AND IN T INTERIOR OF STAPHYLOCOCCAL NUCLEASE STAPHYLOCOCCUS AUREUS HYDROLASE(PHOSPHORIC DIESTER)
Ref.: ACCOMMODATION OF INSERTION MUTATIONS ON THE SURFACE THE INTERIOR OF STAPHYLOCOCCAL NUCLEASE. PROTEIN SCI. V. 3 391 1994
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:150;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
THP A:151;
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 (44)
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 6OK8 - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
10 1STY - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
11 3MEH - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
12 1STB - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
13 1TR5 - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
14 1A2U - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
15 3R3O - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
16 3BDC - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
17 1NUC - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
18 3MXP - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
19 1A2T - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
20 1SYB - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
21 2NUC - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
22 3MVV - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
23 3OSO - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
24 3MZ5 - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
25 1A3T - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
26 2SNM - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
27 3MHB - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
28 1SYF - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
29 3D8G - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
30 2ENB - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
31 1SNC - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
32 1TT2 - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
33 3NUC - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
34 3NXW - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
35 1SNM - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
36 1STG - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
37 1AEX - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
38 3NP8 - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
39 3D6C - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
40 2OXP - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
41 3DHQ - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
42 1SYD - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
43 3NK9 - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
44 1A3V - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
70% Homology Family (44)
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 6OK8 - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
10 1STY - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
11 3MEH - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
12 1STB - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
13 1TR5 - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
14 1A2U - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
15 3R3O - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
16 3BDC - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
17 1NUC - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
18 3MXP - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
19 1A2T - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
20 1SYB - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
21 2NUC - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
22 3MVV - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
23 3OSO - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
24 3MZ5 - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
25 1A3T - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
26 2SNM - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
27 3MHB - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
28 1SYF - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
29 3D8G - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
30 2ENB - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
31 1SNC - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
32 1TT2 - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
33 3NUC - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
34 3NXW - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
35 1SNM - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
36 1STG - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
37 1AEX - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
38 3NP8 - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
39 3D6C - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
40 2OXP - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
41 3DHQ - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
42 1SYD - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
43 3NK9 - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
44 1A3V - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
50% Homology Family (44)
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 6OK8 - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
10 1STY - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
11 3MEH - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
12 1STB - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
13 1TR5 - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
14 1A2U - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
15 3R3O - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
16 3BDC - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
17 1NUC - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
18 3MXP - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
19 1A2T - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
20 1SYB - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
21 2NUC - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
22 3MVV - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
23 3OSO - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
24 3MZ5 - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
25 1A3T - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
26 2SNM - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
27 3MHB - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
28 1SYF - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
29 3D8G - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
30 2ENB - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
31 1SNC - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
32 1TT2 - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
33 3NUC - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
34 3NXW - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
35 1SNM - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
36 1STG - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
37 1AEX - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
38 3NP8 - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
39 3D6C - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
40 2OXP - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
41 3DHQ - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
42 1SYD - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
43 3NK9 - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
44 1A3V - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: THP; Similar ligands found: 57
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 TYD 0.556962 0.971429
9 2DT 0.540541 0.985507
10 TTP 0.53012 0.971429
11 THM 0.528571 0.84507
12 LLT 0.528571 0.84507
13 3DR DT DT DT DT DT 0.525773 0.90411
14 TBD 0.506024 0.931507
15 AZD 0.505747 0.906667
16 TPE 0.5 0.893333
17 PAX 0.5 0.85
18 0DN 0.493151 0.830986
19 TTP MG 0.488372 0.942857
20 18T 0.473684 0.905405
21 TRH 0.473684 0.905405
22 1JB 0.473684 0.905405
23 ABT 0.473118 0.883117
24 9RC 0.473118 0.82716
25 DT ME6 DT 0.471698 0.868421
26 DAU 0.46875 0.905405
27 AZZ 0.468354 0.8
28 T3Q 0.463918 0.881579
29 T3F 0.463918 0.881579
30 UFP 0.4625 0.90411
31 TLO 0.462366 0.917808
32 0N2 0.459184 0.87013
33 3R2 0.458333 0.893333
34 TDX 0.458333 0.917808
35 5HU 0.45679 0.943662
36 BRU 0.45679 0.90411
37 ADS THS THS THS 0.45614 0.755814
38 MMF 0.454545 0.881579
39 5IU 0.451219 0.90411
40 D4M 0.45 0.941176
41 DWN 0.44898 0.881579
42 3YN 0.44898 0.905405
43 QDM 0.445545 0.87013
44 T46 0.444444 0.905405
45 TXS 0.444444 0.786667
46 FNF 0.441176 0.893333
47 1YF 0.441176 0.893333
48 AKM 0.441176 0.860759
49 0FX 0.44 0.881579
50 D3T 0.436782 0.971429
51 T3S 0.433735 0.786667
52 UM3 0.43038 0.927536
53 JHZ 0.427184 0.858974
54 4TG 0.423077 0.893333
55 BVP 0.420455 0.943662
56 FUH 0.409091 0.881579
57 QUH 0.409091 0.881579
Similar Ligands (3D)
Ligand no: 1; Ligand: THP; Similar ligands found: 4
No: Ligand Similarity coefficient
1 A3P 0.9261
2 L5Y 0.8889
3 5FU 0.8662
4 UMP 0.8570
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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