Receptor
PDB id Resolution Class Description Source Keywords
4TLN 2.3 Å EC: 3.4.24.27 BINDING OF HYDROXAMIC ACID INHIBITORS TO CRYSTALLINE THERMOL SUGGESTS A PENTACOORDINATE ZINC INTERMEDIATE IN CATALYSIS BACILLUS THERMOPROTEOLYTICUS HYDROLASE (METALLOPROTEINASE)
Ref.: BINDING OF HYDROXAMIC ACID INHIBITORS TO CRYSTALLIN THERMOLYSIN SUGGESTS A PENTACOORDINATE ZINC INTERME CATALYSIS. BIOCHEMISTRY V. 20 6912 1981
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:317;
A:318;
A:319;
A:320;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
LNO A:322;
Valid;
none;
Ki = 190 uM
146.188 C6 H14 N2 O2 CC(C)...
ZN A:321;
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: LNO; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 LNO 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: LNO; Similar ligands found: 394
No: Ligand Similarity coefficient
1 ASP 0.9606
2 ASN 0.9593
3 LMR 0.9587
4 LEU 0.9583
5 MLT 0.9445
6 ROR 0.9439
7 COI 0.9356
8 RBL 0.9354
9 OAA 0.9330
10 HSE 0.9319
11 GLL 0.9298
12 SIN 0.9294
13 13P 0.9292
14 HYP 0.9287
15 XLS 0.9280
16 98J 0.9279
17 6JN 0.9274
18 8EW 0.9273
19 GLN 0.9270
20 KMH 0.9253
21 AKG 0.9247
22 AMH 0.9245
23 GLU 0.9243
24 XYL 0.9230
25 QDK 0.9225
26 XUL 0.9220
27 3OC 0.9215
28 MUC 0.9214
29 AG2 0.9213
30 PEP 0.9213
31 R9M 0.9211
32 TAR 0.9207
33 EHM 0.9205
34 GUA 0.9205
35 PGH 0.9193
36 GJZ 0.9190
37 HL5 0.9186
38 3SL 0.9185
39 IOM 0.9184
40 HYA 0.9180
41 5FX 0.9177
42 SPV 0.9175
43 PAH 0.9175
44 OKG 0.9172
45 ILE 0.9158
46 MTL 0.9157
47 ORN 0.9155
48 VAL 0.9151
49 IXW 0.9151
50 FUD 0.9151
51 FOC 0.9150
52 DGL 0.9143
53 URO 0.9140
54 MEQ 0.9139
55 2AL 0.9138
56 JYD 0.9135
57 ACA 0.9134
58 3HG 0.9129
59 SNE 0.9127
60 7BC 0.9125
61 NVA 0.9121
62 1SA 0.9120
63 SD4 0.9114
64 ITN 0.9112
65 PRO 0.9112
66 KOJ 0.9112
67 DIR 0.9105
68 MET 0.9101
69 SOR 0.9100
70 HIO 0.9099
71 RB5 0.9091
72 DHS 0.9086
73 7A8 0.9082
74 0V5 0.9081
75 R67 0.9076
76 DAV 0.9075
77 MRZ 0.9075
78 FSG 0.9071
79 GLO 0.9070
80 TFB 0.9069
81 CCB 0.9069
82 9J3 0.9065
83 OEG 0.9064
84 ISD 0.9063
85 DGN 0.9061
86 C5A 0.9060
87 3BU 0.9060
88 HIS 0.9060
89 GP9 0.9060
90 VAH 0.9056
91 9X7 0.9055
92 TEO 0.9053
93 ASC 0.9052
94 AL0 0.9052
95 HDA 0.9048
96 2HG 0.9048
97 IQ0 0.9047
98 TLA 0.9044
99 3YP 0.9043
100 RB0 0.9043
101 2IT 0.9043
102 4MV 0.9040
103 CMS 0.9039
104 HZP 0.9034
105 5XB 0.9034
106 RMN 0.9033
107 MAE 0.9030
108 OOG 0.9026
109 7N0 0.9026
110 449 0.9026
111 URP 0.9025
112 GLY GLY 0.9022
113 CXF 0.9021
114 PO6 0.9021
115 GBN 0.9019
116 SRT 0.9013
117 AHB 0.9010
118 0OC 0.9001
119 0VT 0.8997
120 URQ 0.8996
121 129 0.8994
122 F9P 0.8993
123 DTL 0.8992
124 ONL 0.8991
125 4CS 0.8986
126 VKC 0.8984
127 RNS 0.8983
128 9ON 0.8980
129 GGL 0.8979
130 G3H 0.8979
131 HTX 0.8976
132 6NA 0.8974
133 THE 0.8972
134 BHH 0.8971
135 2TQ 0.8971
136 LPK 0.8967
137 ACH 0.8964
138 SHO 0.8964
139 AHR 0.8963
140 G3P 0.8961
141 MEV 0.8960
142 DAB 0.8958
143 TAG 0.8955
144 SDD 0.8953
145 DHI 0.8952
146 3PG 0.8952
147 BHO 0.8952
148 N6C 0.8950
149 NLE 0.8948
150 CRN 0.8948
151 DAS 0.8947
152 53C 0.8946
153 3S5 0.8945
154 HCS 0.8944
155 ISZ 0.8942
156 1GP 0.8942
157 XIZ 0.8940
158 GRO 0.8939
159 7WG 0.8936
160 B40 0.8935
161 PSJ 0.8933
162 THR 0.8930
163 PCA 0.8930
164 AEG 0.8929
165 MAH 0.8928
166 FK8 0.8925
167 6FZ 0.8924
168 4SD 0.8922
169 IZC 0.8919
170 5XA 0.8919
171 PPR 0.8918
172 KTA 0.8917
173 C2A 0.8916
174 GCO 0.8916
175 HIC 0.8915
176 MRY 0.8915
177 FUM 0.8914
178 UGC 0.8911
179 HCI 0.8910
180 268 0.8909
181 AT3 0.8908
182 PG0 0.8907
183 KMT 0.8907
184 2CO 0.8905
185 152 0.8902
186 49F 0.8899
187 LER 0.8897
188 YCP 0.8895
189 PGA 0.8893
190 3HP 0.8887
191 7UC 0.8885
192 RAT 0.8884
193 S2G 0.8883
194 1CO 0.8882
195 1DV 0.8879
196 2AS 0.8879
197 T2C 0.8879
198 DYT 0.8879
199 SOL 0.8879
200 HSO 0.8877
201 PZI 0.8877
202 NMG 0.8875
203 KPL 0.8875
204 A3M 0.8874
205 LYS 0.8873
206 5HY 0.8872
207 TPO 0.8871
208 LLQ 0.8870
209 DPF 0.8869
210 PPY 0.8867
211 LFC 0.8866
212 CCE 0.8865
213 MED 0.8865
214 PHE 0.8865
215 GZ3 0.8865
216 TZE 0.8864
217 FBJ 0.8864
218 FEH 0.8863
219 NXA 0.8863
220 PEQ 0.8863
221 HSM 0.8862
222 FRU 0.8862
223 AOS 0.8861
224 OHP 0.8861
225 J0Z 0.8860
226 BNF 0.8859
227 KDG 0.8858
228 PAC 0.8854
229 TIH 0.8851
230 N4B 0.8847
231 TZL 0.8847
232 PMF 0.8846
233 HPV 0.8844
234 FPK 0.8842
235 QY9 0.8840
236 DII 0.8840
237 DTU 0.8832
238 HFA 0.8831
239 PKU 0.8831
240 I4B 0.8830
241 PEA 0.8829
242 DZA 0.8828
243 OEM 0.8828
244 G2H 0.8827
245 4XR 0.8822
246 TMH 0.8820
247 XBT 0.8820
248 SEP 0.8817
249 IHG 0.8817
250 RNT 0.8816
251 SHF 0.8815
252 PRA 0.8813
253 M74 0.8812
254 HX2 0.8810
255 DAL DAL 0.8810
256 9X6 0.8809
257 H95 0.8808
258 QMP 0.8806
259 8GL 0.8804
260 UY7 0.8802
261 DPN 0.8801
262 2RH 0.8800
263 3MF 0.8799
264 TYR 0.8799
265 GOJ 0.8795
266 6LW 0.8794
267 271 0.8794
268 AC5 0.8791
269 MXN 0.8790
270 23W 0.8789
271 PBA 0.8789
272 HGA 0.8786
273 DLY 0.8785
274 HY1 0.8785
275 DHM 0.8784
276 3OL 0.8784
277 2XX 0.8781
278 PAF 0.8779
279 4HP 0.8779
280 DMV 0.8776
281 ALA ALA 0.8776
282 NIZ 0.8775
283 SYC 0.8772
284 HG3 0.8771
285 MD0 0.8771
286 4RW 0.8770
287 GPF 0.8769
288 GPJ 0.8769
289 CFI 0.8769
290 CP 0.8766
291 LT1 0.8766
292 LEA 0.8763
293 Q9Z 0.8760
294 1X4 0.8756
295 ZGL 0.8753
296 OMD 0.8752
297 9YL 0.8751
298 1SH 0.8750
299 56D 0.8750
300 16D 0.8748
301 3V4 0.8748
302 SPA 0.8747
303 OSE 0.8746
304 E4P 0.8745
305 1DQ 0.8741
306 SKJ 0.8740
307 ZBT 0.8739
308 GLY ALA 0.8737
309 HBU 0.8736
310 14J 0.8735
311 4LR 0.8732
312 SC2 0.8727
313 CLT 0.8720
314 K6H 0.8719
315 HHI 0.8719
316 I1E 0.8717
317 SMN 0.8717
318 JZ7 0.8716
319 PEL 0.8716
320 PRS 0.8712
321 1DU 0.8710
322 ALO 0.8709
323 AE3 0.8704
324 R2B 0.8702
325 SYM 0.8701
326 DIG 0.8701
327 269 0.8698
328 K6V 0.8698
329 FOM 0.8698
330 IT9 0.8696
331 APG 0.8693
332 KDF 0.8691
333 3AL 0.8691
334 MES 0.8690
335 4NG 0.8688
336 N9J 0.8688
337 8OZ 0.8686
338 MNN 0.8685
339 X1S 0.8684
340 AMC 0.8683
341 M1T 0.8682
342 SME 0.8681
343 GLY CYS 0.8680
344 H76 0.8679
345 DS0 0.8677
346 FIX 0.8672
347 REL 0.8672
348 IFL 0.8672
349 PPV 0.8671
350 6CS 0.8670
351 AHN 0.8670
352 9RW 0.8668
353 3PP 0.8666
354 TYE 0.8666
355 SSN 0.8664
356 69O 0.8664
357 PAE 0.8662
358 M44 0.8658
359 CDV 0.8657
360 1DJ 0.8655
361 RM1 0.8654
362 ICF 0.8653
363 BSX 0.8652
364 DPR 0.8651
365 BHL 0.8651
366 K7M 0.8645
367 NCD 0.8644
368 CXP 0.8637
369 I2M 0.8635
370 TPA 0.8632
371 CCD 0.8627
372 NYL 0.8623
373 7VD 0.8622
374 1P3 0.8621
375 NFA 0.8620
376 RIP 0.8619
377 DCL 0.8619
378 34V 0.8618
379 BCU 0.8608
380 51F 0.8607
381 RUJ 0.8606
382 4JT 0.8601
383 1LN 0.8598
384 PPT 0.8598
385 CHH 0.8584
386 XM0 0.8580
387 POP 0.8579
388 MHO 0.8569
389 P58 0.8564
390 41K 0.8562
391 9RH 0.8560
392 RLG 0.8556
393 LYN 0.8544
394 GVM 0.8543
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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