Receptor
PDB id Resolution Class Description Source Keywords
3fcq 1.75 Å EC: 3.4.24.27 THERMOLYSIN INHIBITION BACILLUS THERMOPROTEOLYTICUS PROTEIN FRAGMENT COMPLEX CALCIUM HYDROLASE METAL-BINDINGMETALLOPROTEASE PROTEASE SECRETED ZINC ZYMOGEN
Ref.: FRAGMENT-BASED LEAD DISCOVERY: SCREENING AND OPTIMI FRAGMENTS FOR THERMOLYSIN INHIBITION. CHEMMEDCHEM V. 5 930 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:323;
A:324;
A:325;
A:326;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
40.078 Ca [Ca+2...
M3S A:600;
 Valid;
 none;
 Ki = 1.7 mM
194.184 C10 H10 O4 Cc1cc...
ZN A:322;
 Part of Protein;
 none;
 submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4TMN 1.7 Å EC: 3.4.24.27 SLOW-AND FAST-BINDING INHIBITORS OF THERMOLYSIN DISPLAY DIFF MODES OF BINDING. CRYSTALLOGRAPHIC ANALYSIS OF EXTENDED P HOSPHONAMIDATE TRANSITION-STATE ANALOGUES BACILLUS THERMOPROTEOLYTICUS HYDROLASE-HYDROLASE INHIBITOR COMPLEX METALLOPROTEINASE
Ref.: SLOW- AND FAST-BINDING INHIBITORS OF THERMOLYSIN DI DIFFERENT MODES OF BINDING: CRYSTALLOGRAPHIC ANALYS EXTENDED PHOSPHONAMIDATE TRANSITION-STATE ANALOGUES BIOCHEMISTRY V. 26 8542 1987
Members (98)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1LNC - VAL LYS n/a n/a
2 4MXJ - 2G8 C18 H30 N3 O5 P CCCNC(=O)[....
3 5JT9 Kd = 0.233 uM 7AF C21 H36 N3 O5 P C[C@H](CNC....
4 2TMN Ki = 1.3 uM 0FA C6 H15 N2 O4 P CC(C)C[C@@....
5 5LIF Kd = 1.34 uM 6XO C24 H38 N3 O7 P CC(C)C[C@@....
6 1GXW - VAL LYS n/a n/a
7 1PE8 - BR5 LEU LEN n/a n/a
8 6D5T - VAL LYS n/a n/a
9 5N31 - 8LB C21 H35 N4 O7 P CC(C)C[C@@....
10 5N2X - 8KN C20 H33 N4 O7 P CC(C)C[C@@....
11 1LNE - VAL LYS n/a n/a
12 1Y3G Ki = 40 nM 3PL AMM LEU n/a n/a
13 1HYT - BZS C11 H12 O4 c1ccc(cc1)....
14 1LNB - VAL LYS n/a n/a
15 3MSA - B3R C6 H5 Br O c1cc(cc(c1....
16 5L41 Kd = 0.31 uM 6QC C21 H36 N3 O5 P C[C@@H](CN....
17 5WR2 - NX6 C12 H13 N O6 c1ccc(cc1)....
18 1KKK - PHQ ASP n/a n/a
19 5WR5 - NX6 C12 H13 N O6 c1ccc(cc1)....
20 6GHX - ILE ILE n/a n/a
21 1KR6 - PHQ DGL n/a n/a
22 2TLX - VAL LYS n/a n/a
23 1PE5 - BR3 LEU LEN n/a n/a
24 4N4E - 2G6 C21 H36 N3 O5 P CC(C)C[C@@....
25 5N34 - 8JQ C17 H29 N4 O5 P CC(C)C[C@@....
26 1LNA - VAL LYS n/a n/a
27 3ZI6 - VAL LYS n/a n/a
28 4TMN Ki = 0.068 nM 0PK C25 H34 N3 O7 P NULL
29 6D5R - VAL LYS n/a n/a
30 5TMN Ki = 9.1 nM 0PJ C21 H34 N3 O7 P NULL
31 3NN7 - BXA C2 H3 Br O2 C(C(=O)O)B....
32 1ZDP Ki = 1.8 uM TIO C12 H15 N O3 S c1ccc(cc1)....
33 1FJT - VAL LYS n/a n/a
34 6QF2 - LEU LYS n/a n/a
35 3MSN - NMU C2 H6 N2 O CNC(=O)N
36 4TLN Ki = 190 uM LNO C6 H14 N2 O2 CC(C)C[C@@....
37 4MWP - 2GC C23 H32 N3 O5 P CC(C)C[C@@....
38 1QF0 Ki = 42 nM TI2 C27 H28 N2 O5 S c1ccc(cc1)....
39 6D5S - VAL LYS n/a n/a
40 1KRO - PHQ DTH n/a n/a
41 1KJP - PHQ GLU n/a n/a
42 1KL6 - PHQ ALA n/a n/a
43 1Z9G Ki = 2.3 uM RRT C12 H15 N O3 S c1ccc(cc1)....
44 4MZN - 2G9 C20 H34 N3 O5 P CC[C@H](C)....
45 5WR6 - NX6 C12 H13 N O6 c1ccc(cc1)....
46 6FSM - VAL LYS n/a n/a
47 1QF2 Ki = 1200 nM TI3 C22 H24 N2 O4 S c1ccc(cc1)....
48 1KJO - PHQ THR n/a n/a
49 1KTO - PHQ DAL n/a n/a
50 1PE7 - 4BR LEU LEN n/a n/a
51 3TMN - VAL TRP n/a n/a
52 5N2Z - 8JH C19 H33 N4 O5 P CC(C)C[C@@....
53 5JVI Kd = 0.31 uM 6QC C21 H36 N3 O5 P C[C@@H](CN....
54 8TLN - VAL LYS n/a n/a
55 5M9W Kd = 5.7 mM 7GR C17 H26 N3 O7 P CC(C)C[C@@....
56 1LNF - VAL LYS n/a n/a
57 3F28 - S7B C12 H12 O4 Cc1cccc(c1....
58 5WR3 - NX6 C12 H13 N O6 c1ccc(cc1)....
59 4OI5 - 2G6 C21 H36 N3 O5 P CC(C)C[C@@....
60 1QF1 Ki = 48 nM TI1 C19 H28 N2 O4 S CCCCC[C@@H....
61 1TLP Ki = 28 nM RDF C23 H34 N3 O10 P C[C@H]1[C@....
62 5N2T - 8KK C18 H31 N4 O5 P CC(C)C[C@@....
63 3FCQ Ki = 1.7 mM M3S C10 H10 O4 Cc1cccc(c1....
64 5JS3 Kd = 0.185 uM 6MG C22 H38 N3 O5 P C[C@H](CNC....
65 5M5F Kd = 5.7 mM 7GR C17 H26 N3 O7 P CC(C)C[C@@....
66 5LVD Kd = 2.4 mM 79F C18 H28 N3 O8 P CC(C)C[C@@....
67 5MA7 Kd = 0.336 mM 7K0 C18 H29 N4 O7 P CC(C)C[C@@....
68 1TLX - VAL LYS n/a n/a
69 6D5Q - VAL LYS n/a n/a
70 5N3V - 8L5 C16 H30 N4 O5 P [H].[H].[H....
71 5TLN Ki = 0.43 uM BAN C21 H23 N5 O7 C[C@@H](C(....
72 5L8P Kd = 0.185 uM 6MG C22 H38 N3 O5 P C[C@H](CNC....
73 5L3U Kd = 0.354 uM 6NG C22 H38 N3 O5 P C[C@@H](CN....
74 6D5N - VAL LYS n/a n/a
75 5MNR - JC2 C19 H31 N4 O7 P CC(C)C[C@@....
76 6D5U - VAL LYS n/a n/a
77 1TMN Ki = 50 nM 0ZN C27 H33 N3 O5 CC(C)C[C@@....
78 3F2P - S3B C11 H12 O4 CCC(=O)Oc1....
79 1THL Ki = 0.38 uM 0DB C28 H32 N2 O5 NULL
80 1OS0 Ki = 0.93 uM 0PQ C27 H31 N2 O5 P c1ccc(cc1)....
81 5JXN Kd = 0.388 uM 6NN C20 H34 N3 O5 P CC[C@@H](C....
82 6FJ2 - VAL LYS n/a n/a
83 6TMN - 0PI C21 H33 N2 O8 P NULL
84 6D5O - VAL LYS n/a n/a
85 1KS7 - PHQ DAS n/a n/a
86 5DPE - 5H8 C21 H34 N3 O7 P CC(C)C[C@@....
87 5LWD Kd = 0.57 uM 79E C21 H35 N4 O6 P CC(C)C[C@@....
88 4N66 - 2GZ C20 H34 N3 O5 P CC(C)C[C@@....
89 1LND - VAL LYS n/a n/a
90 5DPF - 5H9 C22 H36 N3 O7 P CC(C)C[C@@....
91 6QF3 - ASP C4 H7 N O4 C([C@@H](C....
92 5FXN - VAL LYS n/a n/a
93 5N3Y - 8L2 C18 H29 N4 O7 P CC(C)C[C@@....
94 5M69 Kd = 5.7 mM 7GR C17 H26 N3 O7 P CC(C)C[C@@....
95 1KEI - VAL LYS n/a n/a
96 4N5P - 2H0 C20 H34 N3 O5 P CC(C)CCNC(....
97 4MTW - 2G7 C19 H32 N3 O5 P CC(C)C[C@@....
98 5JSS Kd = 0.354 uM 6NG C22 H38 N3 O5 P C[C@@H](CN....
70% Homology Family (98)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1LNC - VAL LYS n/a n/a
2 4MXJ - 2G8 C18 H30 N3 O5 P CCCNC(=O)[....
3 5JT9 Kd = 0.233 uM 7AF C21 H36 N3 O5 P C[C@H](CNC....
4 2TMN Ki = 1.3 uM 0FA C6 H15 N2 O4 P CC(C)C[C@@....
5 5LIF Kd = 1.34 uM 6XO C24 H38 N3 O7 P CC(C)C[C@@....
6 1GXW - VAL LYS n/a n/a
7 1PE8 - BR5 LEU LEN n/a n/a
8 6D5T - VAL LYS n/a n/a
9 5N31 - 8LB C21 H35 N4 O7 P CC(C)C[C@@....
10 5N2X - 8KN C20 H33 N4 O7 P CC(C)C[C@@....
11 1LNE - VAL LYS n/a n/a
12 1Y3G Ki = 40 nM 3PL AMM LEU n/a n/a
13 1HYT - BZS C11 H12 O4 c1ccc(cc1)....
14 1LNB - VAL LYS n/a n/a
15 3MSA - B3R C6 H5 Br O c1cc(cc(c1....
16 5L41 Kd = 0.31 uM 6QC C21 H36 N3 O5 P C[C@@H](CN....
17 5WR2 - NX6 C12 H13 N O6 c1ccc(cc1)....
18 1KKK - PHQ ASP n/a n/a
19 5WR5 - NX6 C12 H13 N O6 c1ccc(cc1)....
20 6GHX - ILE ILE n/a n/a
21 1KR6 - PHQ DGL n/a n/a
22 2TLX - VAL LYS n/a n/a
23 1PE5 - BR3 LEU LEN n/a n/a
24 4N4E - 2G6 C21 H36 N3 O5 P CC(C)C[C@@....
25 5N34 - 8JQ C17 H29 N4 O5 P CC(C)C[C@@....
26 1LNA - VAL LYS n/a n/a
27 3ZI6 - VAL LYS n/a n/a
28 4TMN Ki = 0.068 nM 0PK C25 H34 N3 O7 P NULL
29 6D5R - VAL LYS n/a n/a
30 5TMN Ki = 9.1 nM 0PJ C21 H34 N3 O7 P NULL
31 3NN7 - BXA C2 H3 Br O2 C(C(=O)O)B....
32 1ZDP Ki = 1.8 uM TIO C12 H15 N O3 S c1ccc(cc1)....
33 1FJT - VAL LYS n/a n/a
34 6QF2 - LEU LYS n/a n/a
35 3MSN - NMU C2 H6 N2 O CNC(=O)N
36 4TLN Ki = 190 uM LNO C6 H14 N2 O2 CC(C)C[C@@....
37 4MWP - 2GC C23 H32 N3 O5 P CC(C)C[C@@....
38 1QF0 Ki = 42 nM TI2 C27 H28 N2 O5 S c1ccc(cc1)....
39 6D5S - VAL LYS n/a n/a
40 1KRO - PHQ DTH n/a n/a
41 1KJP - PHQ GLU n/a n/a
42 1KL6 - PHQ ALA n/a n/a
43 1Z9G Ki = 2.3 uM RRT C12 H15 N O3 S c1ccc(cc1)....
44 4MZN - 2G9 C20 H34 N3 O5 P CC[C@H](C)....
45 5WR6 - NX6 C12 H13 N O6 c1ccc(cc1)....
46 6FSM - VAL LYS n/a n/a
47 1QF2 Ki = 1200 nM TI3 C22 H24 N2 O4 S c1ccc(cc1)....
48 1KJO - PHQ THR n/a n/a
49 1KTO - PHQ DAL n/a n/a
50 1PE7 - 4BR LEU LEN n/a n/a
51 3TMN - VAL TRP n/a n/a
52 5N2Z - 8JH C19 H33 N4 O5 P CC(C)C[C@@....
53 5JVI Kd = 0.31 uM 6QC C21 H36 N3 O5 P C[C@@H](CN....
54 8TLN - VAL LYS n/a n/a
55 5M9W Kd = 5.7 mM 7GR C17 H26 N3 O7 P CC(C)C[C@@....
56 1LNF - VAL LYS n/a n/a
57 3F28 - S7B C12 H12 O4 Cc1cccc(c1....
58 5WR3 - NX6 C12 H13 N O6 c1ccc(cc1)....
59 4OI5 - 2G6 C21 H36 N3 O5 P CC(C)C[C@@....
60 1QF1 Ki = 48 nM TI1 C19 H28 N2 O4 S CCCCC[C@@H....
61 1TLP Ki = 28 nM RDF C23 H34 N3 O10 P C[C@H]1[C@....
62 5N2T - 8KK C18 H31 N4 O5 P CC(C)C[C@@....
63 3FCQ Ki = 1.7 mM M3S C10 H10 O4 Cc1cccc(c1....
64 5JS3 Kd = 0.185 uM 6MG C22 H38 N3 O5 P C[C@H](CNC....
65 5M5F Kd = 5.7 mM 7GR C17 H26 N3 O7 P CC(C)C[C@@....
66 5LVD Kd = 2.4 mM 79F C18 H28 N3 O8 P CC(C)C[C@@....
67 5MA7 Kd = 0.336 mM 7K0 C18 H29 N4 O7 P CC(C)C[C@@....
68 1TLX - VAL LYS n/a n/a
69 6D5Q - VAL LYS n/a n/a
70 5N3V - 8L5 C16 H30 N4 O5 P [H].[H].[H....
71 5TLN Ki = 0.43 uM BAN C21 H23 N5 O7 C[C@@H](C(....
72 5L8P Kd = 0.185 uM 6MG C22 H38 N3 O5 P C[C@H](CNC....
73 5L3U Kd = 0.354 uM 6NG C22 H38 N3 O5 P C[C@@H](CN....
74 6D5N - VAL LYS n/a n/a
75 5MNR - JC2 C19 H31 N4 O7 P CC(C)C[C@@....
76 6D5U - VAL LYS n/a n/a
77 1TMN Ki = 50 nM 0ZN C27 H33 N3 O5 CC(C)C[C@@....
78 3F2P - S3B C11 H12 O4 CCC(=O)Oc1....
79 1THL Ki = 0.38 uM 0DB C28 H32 N2 O5 NULL
80 1OS0 Ki = 0.93 uM 0PQ C27 H31 N2 O5 P c1ccc(cc1)....
81 5JXN Kd = 0.388 uM 6NN C20 H34 N3 O5 P CC[C@@H](C....
82 6FJ2 - VAL LYS n/a n/a
83 6TMN - 0PI C21 H33 N2 O8 P NULL
84 6D5O - VAL LYS n/a n/a
85 1KS7 - PHQ DAS n/a n/a
86 5DPE - 5H8 C21 H34 N3 O7 P CC(C)C[C@@....
87 5LWD Kd = 0.57 uM 79E C21 H35 N4 O6 P CC(C)C[C@@....
88 4N66 - 2GZ C20 H34 N3 O5 P CC(C)C[C@@....
89 1LND - VAL LYS n/a n/a
90 5DPF - 5H9 C22 H36 N3 O7 P CC(C)C[C@@....
91 6QF3 - ASP C4 H7 N O4 C([C@@H](C....
92 5FXN - VAL LYS n/a n/a
93 5N3Y - 8L2 C18 H29 N4 O7 P CC(C)C[C@@....
94 5M69 Kd = 5.7 mM 7GR C17 H26 N3 O7 P CC(C)C[C@@....
95 1KEI - VAL LYS n/a n/a
96 4N5P - 2H0 C20 H34 N3 O5 P CC(C)CCNC(....
97 4MTW - 2G7 C19 H32 N3 O5 P CC(C)C[C@@....
98 5JSS Kd = 0.354 uM 6NG C22 H38 N3 O5 P C[C@@H](CN....
50% Homology Family (100)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1LNC - VAL LYS n/a n/a
2 4MXJ - 2G8 C18 H30 N3 O5 P CCCNC(=O)[....
3 5JT9 Kd = 0.233 uM 7AF C21 H36 N3 O5 P C[C@H](CNC....
4 2TMN Ki = 1.3 uM 0FA C6 H15 N2 O4 P CC(C)C[C@@....
5 5LIF Kd = 1.34 uM 6XO C24 H38 N3 O7 P CC(C)C[C@@....
6 1GXW - VAL LYS n/a n/a
7 1PE8 - BR5 LEU LEN n/a n/a
8 6D5T - VAL LYS n/a n/a
9 5N31 - 8LB C21 H35 N4 O7 P CC(C)C[C@@....
10 5N2X - 8KN C20 H33 N4 O7 P CC(C)C[C@@....
11 1LNE - VAL LYS n/a n/a
12 1Y3G Ki = 40 nM 3PL AMM LEU n/a n/a
13 1HYT - BZS C11 H12 O4 c1ccc(cc1)....
14 1LNB - VAL LYS n/a n/a
15 3MSA - B3R C6 H5 Br O c1cc(cc(c1....
16 5L41 Kd = 0.31 uM 6QC C21 H36 N3 O5 P C[C@@H](CN....
17 5WR2 - NX6 C12 H13 N O6 c1ccc(cc1)....
18 1KKK - PHQ ASP n/a n/a
19 5WR5 - NX6 C12 H13 N O6 c1ccc(cc1)....
20 6GHX - ILE ILE n/a n/a
21 1KR6 - PHQ DGL n/a n/a
22 2TLX - VAL LYS n/a n/a
23 1PE5 - BR3 LEU LEN n/a n/a
24 4N4E - 2G6 C21 H36 N3 O5 P CC(C)C[C@@....
25 5N34 - 8JQ C17 H29 N4 O5 P CC(C)C[C@@....
26 1LNA - VAL LYS n/a n/a
27 3ZI6 - VAL LYS n/a n/a
28 4TMN Ki = 0.068 nM 0PK C25 H34 N3 O7 P NULL
29 6D5R - VAL LYS n/a n/a
30 5TMN Ki = 9.1 nM 0PJ C21 H34 N3 O7 P NULL
31 3NN7 - BXA C2 H3 Br O2 C(C(=O)O)B....
32 1ZDP Ki = 1.8 uM TIO C12 H15 N O3 S c1ccc(cc1)....
33 1FJT - VAL LYS n/a n/a
34 6QF2 - LEU LYS n/a n/a
35 3MSN - NMU C2 H6 N2 O CNC(=O)N
36 4TLN Ki = 190 uM LNO C6 H14 N2 O2 CC(C)C[C@@....
37 4MWP - 2GC C23 H32 N3 O5 P CC(C)C[C@@....
38 1QF0 Ki = 42 nM TI2 C27 H28 N2 O5 S c1ccc(cc1)....
39 6D5S - VAL LYS n/a n/a
40 1KRO - PHQ DTH n/a n/a
41 1KJP - PHQ GLU n/a n/a
42 1KL6 - PHQ ALA n/a n/a
43 1Z9G Ki = 2.3 uM RRT C12 H15 N O3 S c1ccc(cc1)....
44 4MZN - 2G9 C20 H34 N3 O5 P CC[C@H](C)....
45 5WR6 - NX6 C12 H13 N O6 c1ccc(cc1)....
46 6FSM - VAL LYS n/a n/a
47 1QF2 Ki = 1200 nM TI3 C22 H24 N2 O4 S c1ccc(cc1)....
48 1KJO - PHQ THR n/a n/a
49 1KTO - PHQ DAL n/a n/a
50 1PE7 - 4BR LEU LEN n/a n/a
51 3TMN - VAL TRP n/a n/a
52 5N2Z - 8JH C19 H33 N4 O5 P CC(C)C[C@@....
53 5JVI Kd = 0.31 uM 6QC C21 H36 N3 O5 P C[C@@H](CN....
54 8TLN - VAL LYS n/a n/a
55 5M9W Kd = 5.7 mM 7GR C17 H26 N3 O7 P CC(C)C[C@@....
56 1LNF - VAL LYS n/a n/a
57 3F28 - S7B C12 H12 O4 Cc1cccc(c1....
58 5WR3 - NX6 C12 H13 N O6 c1ccc(cc1)....
59 4OI5 - 2G6 C21 H36 N3 O5 P CC(C)C[C@@....
60 1QF1 Ki = 48 nM TI1 C19 H28 N2 O4 S CCCCC[C@@H....
61 1TLP Ki = 28 nM RDF C23 H34 N3 O10 P C[C@H]1[C@....
62 5N2T - 8KK C18 H31 N4 O5 P CC(C)C[C@@....
63 3FCQ Ki = 1.7 mM M3S C10 H10 O4 Cc1cccc(c1....
64 5JS3 Kd = 0.185 uM 6MG C22 H38 N3 O5 P C[C@H](CNC....
65 5M5F Kd = 5.7 mM 7GR C17 H26 N3 O7 P CC(C)C[C@@....
66 5LVD Kd = 2.4 mM 79F C18 H28 N3 O8 P CC(C)C[C@@....
67 5MA7 Kd = 0.336 mM 7K0 C18 H29 N4 O7 P CC(C)C[C@@....
68 1TLX - VAL LYS n/a n/a
69 6D5Q - VAL LYS n/a n/a
70 5N3V - 8L5 C16 H30 N4 O5 P [H].[H].[H....
71 5TLN Ki = 0.43 uM BAN C21 H23 N5 O7 C[C@@H](C(....
72 5L8P Kd = 0.185 uM 6MG C22 H38 N3 O5 P C[C@H](CNC....
73 5L3U Kd = 0.354 uM 6NG C22 H38 N3 O5 P C[C@@H](CN....
74 6D5N - VAL LYS n/a n/a
75 5MNR - JC2 C19 H31 N4 O7 P CC(C)C[C@@....
76 6D5U - VAL LYS n/a n/a
77 1TMN Ki = 50 nM 0ZN C27 H33 N3 O5 CC(C)C[C@@....
78 3F2P - S3B C11 H12 O4 CCC(=O)Oc1....
79 1THL Ki = 0.38 uM 0DB C28 H32 N2 O5 NULL
80 1OS0 Ki = 0.93 uM 0PQ C27 H31 N2 O5 P c1ccc(cc1)....
81 5JXN Kd = 0.388 uM 6NN C20 H34 N3 O5 P CC[C@@H](C....
82 6FJ2 - VAL LYS n/a n/a
83 6TMN - 0PI C21 H33 N2 O8 P NULL
84 6D5O - VAL LYS n/a n/a
85 1KS7 - PHQ DAS n/a n/a
86 5DPE - 5H8 C21 H34 N3 O7 P CC(C)C[C@@....
87 5LWD Kd = 0.57 uM 79E C21 H35 N4 O6 P CC(C)C[C@@....
88 4N66 - 2GZ C20 H34 N3 O5 P CC(C)C[C@@....
89 1LND - VAL LYS n/a n/a
90 5DPF - 5H9 C22 H36 N3 O7 P CC(C)C[C@@....
91 6QF3 - ASP C4 H7 N O4 C([C@@H](C....
92 5FXN - VAL LYS n/a n/a
93 5N3Y - 8L2 C18 H29 N4 O7 P CC(C)C[C@@....
94 5M69 Kd = 5.7 mM 7GR C17 H26 N3 O7 P CC(C)C[C@@....
95 1KEI - VAL LYS n/a n/a
96 4N5P - 2H0 C20 H34 N3 O5 P CC(C)CCNC(....
97 4MTW - 2G7 C19 H32 N3 O5 P CC(C)C[C@@....
98 5JSS Kd = 0.354 uM 6NG C22 H38 N3 O5 P C[C@@H](CN....
99 5A3Y - VAL LYS n/a n/a
100 4B52 - RDF C23 H34 N3 O10 P C[C@H]1[C@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: M3S; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 M3S 1 1
2 S3B 0.651163 0.884615
3 S7B 0.595745 0.88
4 AIN 0.413043 0.956522
Similar Ligands (3D)
Ligand no: 1; Ligand: M3S; Similar ligands found: 221
No: Ligand Similarity coefficient
1 QM1 0.9550
2 ZZ8 0.9468
3 K2P 0.9376
4 2CL 0.9320
5 PHT 0.9276
6 NTM 0.9275
7 PRZ 0.9231
8 BGC 0.9230
9 GT0 0.9227
10 IBM 0.9210
11 60Q 0.9180
12 MVL 0.9179
13 KLW 0.9165
14 2MN 0.9149
15 YQA 0.9145
16 5WX 0.9135
17 LSA 0.9109
18 QAS 0.9102
19 GZ8 0.9094
20 YSO 0.9093
21 HHT 0.9088
22 Q7A 0.9079
23 UEG 0.9074
24 GJS 0.9064
25 GOX 0.9056
26 GAL 0.9049
27 HA7 0.9048
28 GCW 0.9046
29 EJZ 0.9044
30 GIM 0.9040
31 BMA 0.9039
32 N8P 0.9035
33 NTZ 0.9029
34 LT8 0.9028
35 AEZ 0.9024
36 MIG 0.9010
37 GOG 0.9010
38 PFB 0.9009
39 GM7 0.9006
40 3MG 0.9005
41 OA3 0.9002
42 2ZQ 0.9001
43 CIP 0.9000
44 MFU 0.8995
45 GLC 0.8992
46 V6F 0.8983
47 LGC 0.8979
48 EVA 0.8978
49 SHG 0.8977
50 KIB 0.8971
51 HTP 0.8964
52 PXM 0.8962
53 7VJ 0.8958
54 G3F 0.8951
55 UAN 0.8951
56 NLA 0.8949
57 SRO 0.8948
58 M0Q 0.8940
59 PXL 0.8938
60 680 0.8938
61 MMA 0.8933
62 9KH 0.8927
63 HNQ 0.8925
64 5WU 0.8924
65 9FQ 0.8921
66 BDP 0.8919
67 GCV 0.8914
68 HLZ 0.8910
69 7VS 0.8909
70 NDM 0.8908
71 FSW 0.8904
72 MAN 0.8903
73 GCS 0.8902
74 NVU 0.8901
75 9MG 0.8900
76 Z5P 0.8899
77 7ZE 0.8896
78 8S0 0.8888
79 FXH 0.8887
80 4HC 0.8882
81 M0W 0.8879
82 SFU 0.8876
83 8VE 0.8872
84 D3M 0.8870
85 0LH 0.8867
86 57O 0.8865
87 R9S 0.8857
88 DBJ 0.8857
89 GCU 0.8857
90 XAN 0.8857
91 ICT 0.8854
92 B60 0.8853
93 QAT 0.8852
94 CKX 0.8851
95 TRC 0.8849
96 BK9 0.8848
97 KBG 0.8844
98 FBG 0.8839
99 GTZ 0.8839
100 IJZ 0.8836
101 9DG 0.8834
102 HJP 0.8827
103 GUN 0.8826
104 SXS 0.8826
105 KP6 0.8820
106 GCB 0.8820
107 LOG 0.8819
108 5WY 0.8819
109 091 0.8819
110 MAQ 0.8816
111 3WA 0.8812
112 ZWZ 0.8811
113 KIA 0.8808
114 D07 0.8801
115 M1Q 0.8798
116 J9W 0.8797
117 PE0 0.8793
118 512 0.8789
119 GLG 0.8788
120 0W8 0.8787
121 GTL 0.8787
122 948 0.8785
123 HXX 0.8784
124 MO8 0.8784
125 MAG 0.8783
126 BPS 0.8782
127 3GQ 0.8780
128 M1E 0.8777
129 M1H 0.8776
130 F69 0.8775
131 Q6T 0.8774
132 ENL 0.8770
133 12B 0.8768
134 06B 0.8766
135 TEP 0.8766
136 M5N 0.8766
137 AZ8 0.8765
138 FOT 0.8765
139 4KL 0.8756
140 AQO 0.8756
141 G5V 0.8755
142 GYP 0.8751
143 PRF 0.8751
144 CIT 0.8751
145 AKH 0.8750
146 ZVO 0.8750
147 AMG 0.8750
148 94B 0.8747
149 MEW 0.8745
150 61O 0.8743
151 VK3 0.8743
152 URC 0.8743
153 6F0 0.8742
154 4TE 0.8741
155 FBT 0.8740
156 M5K 0.8732
157 JXZ 0.8732
158 Q24 0.8726
159 MBG 0.8725
160 7B3 0.8725
161 DHQ 0.8724
162 AJ2 0.8719
163 KJY 0.8719
164 QX4 0.8716
165 8GK 0.8709
166 INE 0.8709
167 XQK 0.8701
168 6XI 0.8700
169 20J 0.8699
170 329 0.8698
171 MA3 0.8697
172 M3Q 0.8696
173 6VD 0.8688
174 J01 0.8688
175 RPQ 0.8688
176 2H5 0.8684
177 C2U 0.8684
178 B57 0.8684
179 TTY 0.8681
180 23J 0.8675
181 AZA 0.8666
182 F34 0.8662
183 B53 0.8662
184 ALL 0.8662
185 ZB1 0.8662
186 G2F 0.8661
187 GSY 0.8661
188 B62 0.8661
189 GRE 0.8657
190 UNC 0.8652
191 KIF 0.8650
192 DRL 0.8650
193 GLA 0.8650
194 5NE 0.8647
195 6M1 0.8646
196 H6B 0.8639
197 NTC 0.8635
198 TFU 0.8629
199 FDB 0.8620
200 15L 0.8614
201 K3Q 0.8613
202 260 0.8609
203 2FG 0.8605
204 32X 0.8605
205 Q77 0.8602
206 2KA 0.8588
207 49N 0.8582
208 44V 0.8576
209 B0D 0.8573
210 JZ4 0.8573
211 505 0.8573
212 3DO 0.8572
213 VOH 0.8562
214 BDF 0.8557
215 1GN 0.8547
216 SOE 0.8546
217 WOO 0.8541
218 DC5 0.8533
219 JUG 0.8530
220 261 0.8529
221 G1O 0.8520
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4TMN; Ligand: 0PK; 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: 4tmn.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
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