Receptor
PDB id Resolution Class Description Source Keywords
1LNB 1.8 Å EC: 3.4.24.27 A STRUCTURAL ANALYSIS OF METAL SUBSTITUTIONS IN THERMOLYSIN BACILLUS THERMOPROTEOLYTICUS HYDROLASE (METALLOPROTEASE)
Ref.: STRUCTURAL ANALYSIS OF ZINC SUBSTITUTIONS IN THE AC OF THERMOLYSIN. PROTEIN SCI. V. 4 1955 1995
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA E:901;
E:902;
E:903;
E:904;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
40.078 Ca [Ca+2...
DMS E:320;
 Invalid;
 none;
 submit data
78.133 C2 H6 O S CS(=O...
FE E:900;
 Part of Protein;
 none;
 submit data
55.845 Fe [Fe+3...
VAL LYS E:1321;
 Valid;
 none;
 submit data
245.323 n/a O=C([...
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: VAL LYS; Similar ligands found: 35
No: Ligand ECFP6 Tc MDL keys Tc
1 VAL LYS 1 1
2 ALA LYS 0.711111 0.944444
3 LEU LYS 0.627451 0.972973
4 LYS LYS 0.612245 0.868421
5 GLN LYS 0.596154 0.846154
6 LYS VAL LYS 0.54386 0.923077
7 LYS ALA LYS 0.535714 0.871795
8 LYS ALA THR LYS MLY 0.53125 0.692308
9 LYS ASN LYS 0.517241 0.767442
10 LYS ILE LYS 0.516667 0.853659
11 LYS LYS LYS 0.509091 0.846154
12 LYS LEU LYS 0.508475 0.9
13 LYS DPP LYS 0.5 0.785714
14 LYS NVA LYS 0.5 0.829268
15 LYS GLN LYS 0.5 0.825
16 LYS THR LYS 0.5 0.772727
17 LYS NLE LYS 0.491525 0.809524
18 LYS DAB LYS 0.491228 0.804878
19 LYS SER LYS 0.482759 0.75
20 LYS CYS LYS 0.482759 0.804878
21 LYS ASP LYS 0.474576 0.804878
22 DAS DLY 0.462963 0.72093
23 LYS MET LYS 0.460317 0.772727
24 LYS GLU LYS 0.459016 0.825
25 LYS GLY LYS 0.45 0.804878
26 LYS ORN LYS 0.4375 0.804878
27 LYS ARG LYS 0.432836 0.733333
28 CYS ASP PTR ALA ASN PHE LYS 0.432432 0.755556
29 LYS ALC LYS 0.42029 0.785714
30 LYS LYS LYS ALA 0.419355 0.871795
31 VAL VAL 0.416667 0.694444
32 LYS ASN LEU 0.415385 0.837209
33 VAL TYR 0.409836 0.622222
34 PRO LEU SER LYS 0.407895 0.705882
35 ALA GLN 0.403846 0.717949
Similar Ligands (3D)
Ligand no: 1; Ligand: VAL LYS; Similar ligands found: 5
No: Ligand Similarity coefficient
1 CIL 0.9151
2 ALA GLU 0.8841
3 ALA PHE 0.8631
4 AE5 0.8578
5 3ZA 0.8563
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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