Receptor
PDB id Resolution Class Description Source Keywords
1A3T 2.1 Å EC: 3.1.31.1 STAPHYLOCOCCAL NUCLEASE, V23C VARIANT, COMPLEX WITH 2- FLUOROETHANE THIOL AND 3',5'-THYMIDINE DIPHOSPHATE STAPHYLOCOCCUS AUREUS NUCLEASE UNNATURAL AMINO ACID HYDROLASE ENDONUCLEASE
Ref.: COMPARISON OF STRAIGHT CHAIN AND CYCLIC UNNATURAL AMINO ACIDS EMBEDDED IN THE CORE OF STAPHYLOCOCCAL NUCLEASE. PROTEIN SCI. V. 6 1621 1997
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 (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 3MZ5 - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
8 1STA - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
9 3PMF - 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 1A3T - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
13 2SNM - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
14 3MHB - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
15 1STB - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
16 1SYF - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
17 1TR5 - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
18 3D8G - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
19 2ENB - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
20 1A2U - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
21 3R3O - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
22 1SNC - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
23 3BDC - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
24 1NUC - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
25 1TT2 - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
26 3MXP - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
27 3NUC - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
28 3NXW - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
29 1SNM - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
30 1A2T - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
31 1STG - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
32 1AEX - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
33 1SYB - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
34 3NP8 - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
35 2NUC - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
36 3D6C - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
37 2OXP - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
38 3DHQ - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
39 1SYD - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
40 3MVV - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
41 3NK9 - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
42 1A3V - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
43 3OSO - 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 3MZ5 - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
8 1STA - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
9 3PMF - 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 1A3T - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
13 2SNM - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
14 3MHB - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
15 1STB - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
16 1SYF - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
17 1TR5 - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
18 3D8G - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
19 2ENB - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
20 1A2U - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
21 3R3O - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
22 1SNC - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
23 3BDC - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
24 1NUC - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
25 1TT2 - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
26 3MXP - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
27 3NUC - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
28 3NXW - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
29 1SNM - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
30 1A2T - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
31 1STG - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
32 1AEX - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
33 1SYB - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
34 3NP8 - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
35 2NUC - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
36 3D6C - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
37 2OXP - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
38 3DHQ - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
39 1SYD - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
40 3MVV - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
41 3NK9 - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
42 1A3V - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
43 3OSO - 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 3MZ5 - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
8 1STA - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
9 3PMF - 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 1A3T - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
13 2SNM - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
14 3MHB - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
15 1STB - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
16 1SYF - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
17 1TR5 - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
18 3D8G - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
19 2ENB - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
20 1A2U - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
21 3R3O - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
22 1SNC - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
23 3BDC - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
24 1NUC - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
25 1TT2 - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
26 3MXP - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
27 3NUC - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
28 3NXW - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
29 1SNM - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
30 1A2T - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
31 1STG - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
32 1AEX - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
33 1SYB - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
34 3NP8 - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
35 2NUC - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
36 3D6C - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
37 2OXP - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
38 3DHQ - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
39 1SYD - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
40 3MVV - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
41 3NK9 - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
42 1A3V - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
43 3OSO - THP C10 H16 N2 O11 P2 CC1=CN(C(=....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: THP; Similar ligands found: 56
No: Ligand ECFP6 Tc MDL keys Tc
1 THP 1 1
2 T3P 0.753846 0.971014
3 TMP 0.661972 0.985507
4 FDM 0.652778 0.944444
5 NYM 0.652778 0.957747
6 DT DT DT 0.64557 0.902778
7 ATM 0.602564 0.918919
8 ATY 0.592593 0.944444
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 0.531915 0.88
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 TRH 0.473684 0.905405
23 1JB 0.473684 0.905405
24 18T 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 T3F 0.463918 0.881579
30 T3Q 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 5HU 0.45679 0.943662
36 BRU 0.45679 0.90411
37 MMF 0.454545 0.881579
38 5IU 0.451219 0.90411
39 D4M 0.45 0.941176
40 DWN 0.44898 0.881579
41 QDM 0.445545 0.87013
42 T46 0.444444 0.905405
43 TXS 0.444444 0.786667
44 DT DC 0.443396 0.855263
45 AKM 0.441176 0.860759
46 1YF 0.441176 0.893333
47 FNF 0.441176 0.893333
48 0FX 0.44 0.881579
49 D3T 0.436782 0.971429
50 T3S 0.433735 0.786667
51 DA DT DA DA 0.433333 0.814815
52 UM3 0.43038 0.927536
53 JHZ 0.427184 0.858974
54 DG DT DC 0.425 0.77907
55 4TG 0.423077 0.893333
56 BVP 0.420455 0.943662
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3MEH; Ligand: THP; Similar sites found: 28
This union binding pocket(no: 1) in the query (biounit: 3meh.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 4LO2 GAL BGC 0.0007779 0.47762
2 4LO2 GAL BGC 0.001065 0.46599
3 2BW7 APC 0.002656 0.46231
4 2BW7 APC 0.006107 0.45376
5 2BW7 ECS 0.009273 0.44188
6 3E9I XAH 0.0141 0.41438
7 3IX8 TX3 0.01192 0.4139
8 1WMZ NGA 0.00719 0.41233
9 1WMZ NGA 0.007773 0.41091
10 1WMZ NGA 0.007773 0.41091
11 1WMZ A2G 0.007275 0.41071
12 1WMZ A2G 0.007275 0.41071
13 3KDU NKS 0.02795 0.40831
14 1J78 OLA 0.008772 0.40819
15 3NEM AMO 0.01574 0.40801
16 2P4Y C03 0.04588 0.40552
17 3HXU A5A 0.01487 0.40472
18 3PJU C2E 0.01974 0.40457
19 3UU7 2OH 0.01503 0.4038
20 3UU7 2OH 0.01503 0.4038
21 4IPH 1FJ 0.01801 0.40374
22 4CS4 ANP 0.03493 0.40335
23 4CS4 AXZ 0.04408 0.40335
24 4UYG 73B 0.01691 0.40288
25 2F5Z FAD 0.04687 0.40195
26 3A5Z KAA 0.02522 0.40188
27 1JGT APC 0.02848 0.40162
28 4C2V YJA 0.02664 0.4007
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