Receptor
PDB id Resolution Class Description Source Keywords
3D8G 1.99 Å EC: 3.1.31.1 CRYSTAL STRUCTURE OF STAPHYLOCOCCAL NUCLEASE VARIANT DELTA+P CRYOGENIC TEMPERATURE STAPHYLOCOCCUS AUREUS SUBSP. AUREUS MWORGANISM_TAXID: 196620 STAPHYLOCOCCAL NUCLEASE HYPERSTABLE VARIANT HYDROLASE INTARG ENDONUCLEASE METAL-BINDING NUCLEASE SECRETED ZYMOG
Ref.: ARGININE RESIDUES AT INTERNAL POSITIONS IN A PROTEI ALWAYS CHARGED. PROC.NATL.ACAD.SCI.USA V. 108 18954 2011
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
Ligand no: 1; Ligand: THP; Similar ligands found: 62
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 LLT 0.528571 0.84507
15 THM 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 PAX 0.5 0.85
20 TPE 0.5 0.893333
21 0DN 0.493151 0.830986
22 TTP MG 0.488372 0.942857
23 1JB 0.473684 0.905405
24 TRH 0.473684 0.905405
25 18T 0.473684 0.905405
26 ABT 0.473118 0.883117
27 9RC 0.473118 0.82716
28 DT ME6 DT 0.471698 0.868421
29 DAU 0.46875 0.905405
30 AZZ 0.468354 0.8
31 T3F 0.463918 0.881579
32 T3Q 0.463918 0.881579
33 UFP 0.4625 0.90411
34 TLO 0.462366 0.917808
35 0N2 0.459184 0.87013
36 3R2 0.458333 0.893333
37 TDX 0.458333 0.917808
38 BRU 0.45679 0.90411
39 5HU 0.45679 0.943662
40 ADS THS THS THS 0.45614 0.755814
41 MMF 0.454545 0.881579
42 5IU 0.451219 0.90411
43 D4M 0.45 0.941176
44 DWN 0.44898 0.881579
45 3YN 0.44898 0.905405
46 QDM 0.445545 0.87013
47 T46 0.444444 0.905405
48 TXS 0.444444 0.786667
49 DT DC 0.443396 0.855263
50 FNF 0.441176 0.893333
51 AKM 0.441176 0.860759
52 1YF 0.441176 0.893333
53 0FX 0.44 0.881579
54 D3T 0.436782 0.971429
55 T3S 0.433735 0.786667
56 DA DT DA DA 0.433333 0.814815
57 UM3 0.43038 0.927536
58 JHZ 0.427184 0.858974
59 4TG 0.423077 0.893333
60 BVP 0.420455 0.943662
61 FUH 0.409091 0.881579
62 QUH 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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