Receptor
PDB id Resolution Class Description Source Keywords
1TT2 1.85 Å EC: 3.1.31.1 CRYOGENIC CRYSTAL STRUCTURE OF STAPHYLOCOCCAL NUCLEASE VARIA TRUNCATED DELTA+PHS I92K STAPHYLOCOCCUS AUREUS HYDROLASE
Ref.: X-RAY AND THERMODYNAMIC STUDIES OF STAPHYLOCOCCAL N VARIANTS I92E AND I92K: INSIGHTS INTO POLARITY OF T PROTEIN INTERIOR J.MOL.BIOL. V. 341 565 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:502;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
DMS A:402;
A:403;
Invalid;
Invalid;
none;
none;
submit data
78.133 C2 H6 O S CS(=O...
GOL A:401;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
THP A:501;
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 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 PAX 0.5 0.85
20 TPE 0.5 0.893333
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 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 3R2 0.458333 0.893333
35 TDX 0.458333 0.917808
36 BRU 0.45679 0.90411
37 5HU 0.45679 0.943662
38 MMF 0.454545 0.881579
39 5IU 0.451219 0.90411
40 D4M 0.45 0.941176
41 3YN 0.44898 0.905405
42 DWN 0.44898 0.881579
43 QDM 0.445545 0.87013
44 TXS 0.444444 0.786667
45 T46 0.444444 0.905405
46 DT DC 0.443396 0.855263
47 AKM 0.441176 0.860759
48 FNF 0.441176 0.893333
49 1YF 0.441176 0.893333
50 0FX 0.44 0.881579
51 D3T 0.436782 0.971429
52 T3S 0.433735 0.786667
53 DA DT DA DA 0.433333 0.814815
54 UM3 0.43038 0.927536
55 JHZ 0.427184 0.858974
56 DG DT DC 0.425 0.77907
57 4TG 0.423077 0.893333
58 BVP 0.420455 0.943662
59 FUH 0.409091 0.881579
60 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: 25
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) Sequence Similarity
1 3UU7 2OH 0.01503 0.4038 None
2 3FUR Z12 0.04662 0.40287 None
3 3E9I XAH 0.0141 0.41438 2.7972
4 3KDU NKS 0.04856 0.40347 2.7972
5 3NEM AMO 0.01574 0.40801 3.4965
6 3HXU A5A 0.01487 0.40472 3.4965
7 4CS4 AXZ 0.04408 0.40335 3.4965
8 4CS4 ANP 0.03493 0.40335 3.4965
9 4ZGR NGA GAL 0.002771 0.44439 4.5977
10 3IX8 TX3 0.01192 0.4139 4.8951
11 1J78 OLA 0.008772 0.40819 4.8951
12 4UYG 73B 0.01691 0.40288 5.59441
13 4LO2 GAL BGC 0.0007779 0.47762 6.99301
14 5AXH GLC GLC GLC GLC 0.008392 0.41666 8.39161
15 5AXH GLC GLC GLC GLC GLC BGC 0.0191 0.40391 8.39161
16 2BW7 APC 0.006107 0.45376 9.09091
17 2BW7 ECS 0.009273 0.44188 9.09091
18 2F5Z FAD 0.04687 0.40195 9.375
19 1JGT APC 0.02848 0.40162 10.4895
20 1M5B BN1 0.03315 0.44581 11.1888
21 2D24 XYS XYS 0.001026 0.45776 12.5874
22 4C2V YJA 0.02664 0.4007 15.9091
23 4OUJ LBT 0.001144 0.46625 17.4825
24 3PJU C2E 0.01974 0.40457 17.4825
25 3A5Z KAA 0.02522 0.40188 32.1678
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