-->
Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:151;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
THP A:150;
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: 87
This union binding pocket(no: 1) in the query (biounit: 3meh.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 1LR8 IHS None
2 1Z0N BCD None
3 4MGA 27L None
4 4TV1 36M None
5 4G9N NGA None
6 4YEF 4CQ None
7 4WP9 ZDA None
8 5KK4 44E None
9 3NBC LAT None
10 5C9P FUC None
11 6FMC DUE None
12 2P4Y C03 None
13 4CQK PIO None
14 3UU7 2OH None
15 3FUR Z12 None
16 2D6M LBT None
17 4ZU3 4SD None
18 3E9I XAH 2.7972
19 6F5W KG1 2.7972
20 3KDU NKS 2.7972
21 4M1U A2G MBG 3.4965
22 2QV6 GTP 3.4965
23 4MJ0 BGC SIA SIA GAL 3.4965
24 4MJ0 SIA SIA GAL 3.4965
25 4MJ0 SIA SIA 3.4965
26 5K4W THR 3.4965
27 3NEM AMO 3.4965
28 5K4W NAI 3.4965
29 3HXU A5A 3.4965
30 4CS4 AXZ 3.4965
31 4CS4 ANP 3.4965
32 4UXU MLK 4.1958
33 5Y1G AKB 4.1958
34 6AU6 GDP 4.1958
35 5ZFJ 9BF 4.1958
36 4ZGR NGA GAL 4.5977
37 5YJS SAL 4.8951
38 1J78 OLA 4.8951
39 4DO1 ANN 4.8951
40 4DNJ ANN 4.8951
41 4Z87 GDP 4.8951
42 1KNM LAT 5.38462
43 3LJU IP9 5.59441
44 1CS4 FOK 5.59441
45 1CS4 101 5.59441
46 5V59 8X1 5.59441
47 6F7L FAD 5.59441
48 1Y7P RIP 5.59441
49 4UYG 73B 5.59441
50 3WXL ADP 6.29371
51 4MOB ADP 6.29371
52 1RPN GDP 6.29371
53 5WS9 OXL 6.29371
54 4LO2 GAL BGC 6.99301
55 4V15 PLP 6.99301
56 5AXH GLC GLC GLC GLC 8.39161
57 5AXH GLC GLC GLC GLC GLC BGC 8.39161
58 2VYT MLZ 8.39161
59 3F70 MLZ 9.09091
60 2BW7 ECS 9.09091
61 2BW7 APC 9.09091
62 3A4V NAD 9.09091
63 3A4V PYR 9.09091
64 2ZQO NGA 9.23077
65 2F5Z FAD 9.375
66 3EKK GS2 10.4895
67 1JGT APC 10.4895
68 4WQQ MAN 10.6383
69 1M5B BN1 11.1888
70 1T0S BML 11.1888
71 3E5P PPI 11.8881
72 2D24 XYS XYS 12.5874
73 3AJ6 NGA 12.5874
74 5MUA GAL 12.5874
75 1NJJ GET 13.2867
76 3UDG TMP 13.986
77 2NU8 COA 14.6853
78 4C2V YJA 15.9091
79 4OUJ LBT 17.4825
80 3PJU C2E 17.4825
81 4CSD MFU 19.5804
82 1FIW PBZ 20.979
83 4OWK NGA 22.4638
84 6F7X MFU 24.4444
85 2BS5 BGC GAL FUC 25.5556
86 3RMK BML 32.1678
87 3A5Z KAA 32.1678
APoc FAQ
Feedback