Receptor
PDB id Resolution Class Description Source Keywords
1HYT 1.7 Å EC: 3.4.24.27 RE-DETERMINATION AND REFINEMENT OF THE COMPLEX OF BENZYLSUCC WITH THERMOLYSIN AND ITS RELATION TO THE COMPLEX WITH C ARBOXYPEPTIDASE A BACILLUS THERMOPROTEOLYTICUS HYDROLASE(METALLOPROTEINASE)
Ref.: REDETERMINATION AND REFINEMENT OF THE COMPLEX OF BENZYLSUCCINIC ACID WITH THERMOLYSIN AND ITS RELATI COMPLEX WITH CARBOXYPEPTIDASE A. J.BIOL.CHEM. V. 269 18839 1994
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BZS A:807;
 Valid;
 none;
 submit data
208.211 C11 H12 O4 c1ccc...
CA A:801;
A:802;
A:803;
A:804;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
40.078 Ca [Ca+2...
DMS A:806;
 Invalid;
 none;
 submit data
78.133 C2 H6 O S CS(=O...
ZN A:805;
 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: BZS; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 BZS 1 1
2 HF2 0.512195 0.727273
3 HFA 0.512195 0.727273
4 PAC 0.425 0.684211
Similar Ligands (3D)
Ligand no: 1; Ligand: BZS; Similar ligands found: 154
No: Ligand Similarity coefficient
1 23N 0.9826
2 ING 0.9700
3 CPM 0.9540
4 CXA 0.9452
5 ACE PHE 0.9376
6 LHY 0.9372
7 7QD 0.9345
8 3NF 0.9309
9 AVJ 0.9308
10 7ZL 0.9287
11 C53 0.9269
12 ALA PHE 0.9248
13 DY8 0.9236
14 AVO 0.9231
15 GLY TYR 0.9227
16 JGM 0.9210
17 2B4 0.9196
18 RIS 0.9185
19 TZM 0.9155
20 AVI 0.9148
21 848 0.9067
22 1BY 0.9048
23 INF 0.9046
24 7UZ 0.9037
25 GLY PHE 0.9029
26 NI9 0.9015
27 3CR 0.9015
28 ZOL 0.9014
29 GTC 0.9013
30 T2D 0.8993
31 MJ5 0.8992
32 FPL 0.8990
33 BZM 0.8982
34 NLG 0.8979
35 9W5 0.8971
36 2E5 0.8970
37 L69 0.8962
38 0OP 0.8961
39 CH8 0.8940
40 IC9 0.8934
41 SLY 0.8933
42 HCA 0.8933
43 0OO 0.8930
44 AOZ 0.8929
45 EXG 0.8919
46 3IP 0.8917
47 ID8 0.8908
48 B2Y 0.8906
49 0A9 0.8903
50 3B4 0.8896
51 TRP 0.8895
52 5DL 0.8894
53 TRC 0.8894
54 Q06 0.8894
55 NZ2 0.8892
56 HLP 0.8889
57 C6J 0.8886
58 JJQ 0.8880
59 1PS 0.8879
60 F16 0.8869
61 3GV 0.8868
62 DHZ 0.8867
63 OSB 0.8867
64 5E4 0.8843
65 BPS 0.8836
66 E9P 0.8830
67 KPV 0.8828
68 PHE 0.8812
69 61O 0.8810
70 TH4 0.8798
71 VAL VAL 0.8797
72 LL2 0.8784
73 9B3 0.8778
74 LVP 0.8777
75 3YQ 0.8773
76 CLT 0.8770
77 2LX 0.8761
78 D1G 0.8759
79 R9J 0.8758
80 TYR 0.8756
81 PA5 0.8753
82 VJJ 0.8753
83 MS8 0.8752
84 7Q1 0.8745
85 PIR 0.8745
86 QUS 0.8743
87 9VQ 0.8739
88 CIT 0.8734
89 EBP 0.8732
90 G88 0.8727
91 BDJ 0.8724
92 ENO 0.8723
93 7VY 0.8722
94 HHV 0.8717
95 DTR 0.8717
96 DG2 0.8715
97 PF1 0.8715
98 IPO 0.8713
99 87L 0.8712
100 NQM 0.8712
101 CBQ 0.8710
102 RLG 0.8710
103 SQP 0.8709
104 7QS 0.8706
105 R9V 0.8693
106 HWD 0.8690
107 DCZ 0.8687
108 N1Y 0.8687
109 6C5 0.8681
110 PTU 0.8680
111 TIA 0.8680
112 PW1 0.8678
113 PPY 0.8676
114 D2G 0.8669
115 CU0 0.8669
116 8OB 0.8667
117 DE3 0.8665
118 8OE 0.8664
119 C6Z 0.8657
120 OIA 0.8655
121 DNB 0.8654
122 JA3 0.8651
123 XI7 0.8649
124 BSA 0.8644
125 FLC 0.8638
126 SX2 0.8634
127 S7A 0.8634
128 DPN 0.8630
129 PRE 0.8628
130 GNW 0.8621
131 HX8 0.8619
132 6FR 0.8619
133 JGB 0.8618
134 RK4 0.8618
135 2ED 0.8616
136 AKD 0.8613
137 ICT 0.8612
138 KYN 0.8607
139 EVO 0.8606
140 DCN 0.8596
141 GLY NIY 0.8594
142 TOH 0.8591
143 5XW 0.8589
144 AJD 0.8573
145 8V0 0.8560
146 NK5 0.8554
147 ISC 0.8549
148 HJH 0.8546
149 OA1 0.8544
150 A6H 0.8543
151 TCL 0.8542
152 3QO 0.8526
153 CHQ 0.8517
154 SB7 0.8514
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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