Receptor
PDB id Resolution Class Description Source Keywords
1ZO9 1.7 Å EC: 1.14.14.1 CRYSTAL STRUCTURE OF THE WILD TYPE HEME DOMAIN OF P450BM-3 W PALMITOYLMETHIONINE BACILLUS MEGATERIUM CYTOCHROME P-450 WILD TYPE HEME PROTEIN OXIDOREDUCTASE
Ref.: INTERACTIONS OF SUBSTRATES AT THE SURFACE OF P450S GREATLY ENHANCE SUBSTRATE POTENCY. BIOCHEMISTRY V. 46 14010 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EPM A:1470;
B:1471;
 Valid;
Valid;
 none;
none;
 submit data
387.62 C21 H41 N O3 S CCCCC...
GOL A:1472;
A:1473;
A:1475;
A:1476;
A:1478;
A:1480;
A:1481;
A:1482;
A:1483;
A:1484;
A:1485;
B:1474;
B:1477;
B:1479;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
HEM A:471;
B:471;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
MES B:1490;
B:1491;
 Invalid;
Invalid;
 none;
none;
 submit data
195.237 C6 H13 N O4 S C1COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1ZOA 1.74 Å EC: 1.14.14.1 CRYSTAL STRUCTURE OF A328V MUTANT OF THE HEME DOMAIN OF P450 N-PALMITOYLGLYCINE BACILLUS MEGATERIUM CYTOCHROME P-450 HEMEPROTEIN A328V OXIDOREDUCTASE
Ref.: A SINGLE ACTIVE-SITE MUTATION OF P450BM-3 DRAMATICA ENHANCES SUBSTRATE BINDING AND RATE OF PRODUCT FORM BIOCHEMISTRY V. 50 8333 2011
Members (38)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 6H1L Kd = 24.5 uM FJQ C16 H13 Cl3 N2 O S c1cc(c(cc1....
2 1JPZ Kd = 262 nM 140 C18 H35 N O3 CCCCCCCCCC....
3 6JZS - WAA C31 H40 N2 O3 CC(C)C1=CC....
4 3EKD Kd = 7.4 uM PAM C16 H30 O2 CCCCCCC=C/....
5 6K24 - WAA C31 H40 N2 O3 CC(C)C1=CC....
6 4KEW Kd = 1.67 uM 1C6 C17 H19 N3 O2 S Cc1cnc(c(c....
7 4HGG - SYN C8 H8 C=Cc1ccccc....
8 5XA3 - PRO PHQ PHE n/a n/a
9 4DTW Kd = 80 uM SRO C10 H12 N2 O c1cc2c(cc1....
10 6H1O - VOR C16 H14 F3 N5 O C[C@@H](c1....
11 4KEY Kd = 0.212 uM 1C6 C17 H19 N3 O2 S Cc1cnc(c(c....
12 4O4P - 1C6 C17 H19 N3 O2 S Cc1cnc(c(c....
13 6JS8 - C5R C31 H38 N2 O3 CC(C)c1ccc....
14 4HGH - SYN C8 H8 C=Cc1ccccc....
15 4DTZ Kd = 8.9 uM LDP C8 H11 N O2 c1cc(c(cc1....
16 5DYZ Kd = 0.54 uM 140 C18 H35 N O3 CCCCCCCCCC....
17 4DUB Kd = 1.3 uM LDP C8 H11 N O2 c1cc(c(cc1....
18 3BEN Kd = 0.32 uM LEH C21 H37 N3 O3 CC(C)C[C@@....
19 5JQ2 - 140 C18 H35 N O3 CCCCCCCCCC....
20 6LY4 - TES C19 H28 O2 C[C@]12CC[....
21 4HGI - SYN C8 H8 C=Cc1ccccc....
22 4DUF Kd = 3.3 uM SRO C10 H12 N2 O c1cc2c(cc1....
23 3KX3 - 140 C18 H35 N O3 CCCCCCCCCC....
24 6JLV - WAA C31 H40 N2 O3 CC(C)C1=CC....
25 4KPA Kd = 0.37 uM 140 C18 H35 N O3 CCCCCCCCCC....
26 6H1T Kd = 32.8 uM CL6 C22 H17 Cl N2 c1ccc(cc1)....
27 4HGF - SYN C8 H8 C=Cc1ccccc....
28 6K58 - D0L C21 H32 N2 O3 CCCCCCCN1C....
29 1ZO9 - EPM C21 H41 N O3 S CCCCCCCCCC....
30 4DU2 Kd = 3.3 uM LDP C8 H11 N O2 c1cc(c(cc1....
31 6JVC - WAA C31 H40 N2 O3 CC(C)C1=CC....
32 6JMH - WAA C31 H40 N2 O3 CC(C)C1=CC....
33 6K9S - WAA C31 H40 N2 O3 CC(C)C1=CC....
34 6H1S - TPF C13 H12 F2 N6 O c1cc(c(cc1....
35 4DUE Kd = 0.7 uM SRO C10 H12 N2 O c1cc2c(cc1....
36 6JO1 - BWX C22 H27 N O3 C[C@@H](c1....
37 6JMW - WAA C31 H40 N2 O3 CC(C)C1=CC....
38 1ZOA Kd = 45 nM 140 C18 H35 N O3 CCCCCCCCCC....
70% Homology Family (38)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 6H1L Kd = 24.5 uM FJQ C16 H13 Cl3 N2 O S c1cc(c(cc1....
2 1JPZ Kd = 262 nM 140 C18 H35 N O3 CCCCCCCCCC....
3 6JZS - WAA C31 H40 N2 O3 CC(C)C1=CC....
4 3EKD Kd = 7.4 uM PAM C16 H30 O2 CCCCCCC=C/....
5 6K24 - WAA C31 H40 N2 O3 CC(C)C1=CC....
6 4KEW Kd = 1.67 uM 1C6 C17 H19 N3 O2 S Cc1cnc(c(c....
7 4HGG - SYN C8 H8 C=Cc1ccccc....
8 5XA3 - PRO PHQ PHE n/a n/a
9 4DTW Kd = 80 uM SRO C10 H12 N2 O c1cc2c(cc1....
10 6H1O - VOR C16 H14 F3 N5 O C[C@@H](c1....
11 4KEY Kd = 0.212 uM 1C6 C17 H19 N3 O2 S Cc1cnc(c(c....
12 4O4P - 1C6 C17 H19 N3 O2 S Cc1cnc(c(c....
13 6JS8 - C5R C31 H38 N2 O3 CC(C)c1ccc....
14 4HGH - SYN C8 H8 C=Cc1ccccc....
15 4DTZ Kd = 8.9 uM LDP C8 H11 N O2 c1cc(c(cc1....
16 5DYZ Kd = 0.54 uM 140 C18 H35 N O3 CCCCCCCCCC....
17 4DUB Kd = 1.3 uM LDP C8 H11 N O2 c1cc(c(cc1....
18 3BEN Kd = 0.32 uM LEH C21 H37 N3 O3 CC(C)C[C@@....
19 5JQ2 - 140 C18 H35 N O3 CCCCCCCCCC....
20 6LY4 - TES C19 H28 O2 C[C@]12CC[....
21 4HGI - SYN C8 H8 C=Cc1ccccc....
22 4DUF Kd = 3.3 uM SRO C10 H12 N2 O c1cc2c(cc1....
23 3KX3 - 140 C18 H35 N O3 CCCCCCCCCC....
24 6JLV - WAA C31 H40 N2 O3 CC(C)C1=CC....
25 4KPA Kd = 0.37 uM 140 C18 H35 N O3 CCCCCCCCCC....
26 6H1T Kd = 32.8 uM CL6 C22 H17 Cl N2 c1ccc(cc1)....
27 4HGF - SYN C8 H8 C=Cc1ccccc....
28 6K58 - D0L C21 H32 N2 O3 CCCCCCCN1C....
29 1ZO9 - EPM C21 H41 N O3 S CCCCCCCCCC....
30 4DU2 Kd = 3.3 uM LDP C8 H11 N O2 c1cc(c(cc1....
31 6JVC - WAA C31 H40 N2 O3 CC(C)C1=CC....
32 6JMH - WAA C31 H40 N2 O3 CC(C)C1=CC....
33 6K9S - WAA C31 H40 N2 O3 CC(C)C1=CC....
34 6H1S - TPF C13 H12 F2 N6 O c1cc(c(cc1....
35 4DUE Kd = 0.7 uM SRO C10 H12 N2 O c1cc2c(cc1....
36 6JO1 - BWX C22 H27 N O3 C[C@@H](c1....
37 6JMW - WAA C31 H40 N2 O3 CC(C)C1=CC....
38 1ZOA Kd = 45 nM 140 C18 H35 N O3 CCCCCCCCCC....
50% Homology Family (38)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 6H1L Kd = 24.5 uM FJQ C16 H13 Cl3 N2 O S c1cc(c(cc1....
2 1JPZ Kd = 262 nM 140 C18 H35 N O3 CCCCCCCCCC....
3 6JZS - WAA C31 H40 N2 O3 CC(C)C1=CC....
4 3EKD Kd = 7.4 uM PAM C16 H30 O2 CCCCCCC=C/....
5 6K24 - WAA C31 H40 N2 O3 CC(C)C1=CC....
6 4KEW Kd = 1.67 uM 1C6 C17 H19 N3 O2 S Cc1cnc(c(c....
7 4HGG - SYN C8 H8 C=Cc1ccccc....
8 5XA3 - PRO PHQ PHE n/a n/a
9 4DTW Kd = 80 uM SRO C10 H12 N2 O c1cc2c(cc1....
10 6H1O - VOR C16 H14 F3 N5 O C[C@@H](c1....
11 4KEY Kd = 0.212 uM 1C6 C17 H19 N3 O2 S Cc1cnc(c(c....
12 4O4P - 1C6 C17 H19 N3 O2 S Cc1cnc(c(c....
13 6JS8 - C5R C31 H38 N2 O3 CC(C)c1ccc....
14 4HGH - SYN C8 H8 C=Cc1ccccc....
15 4DTZ Kd = 8.9 uM LDP C8 H11 N O2 c1cc(c(cc1....
16 5DYZ Kd = 0.54 uM 140 C18 H35 N O3 CCCCCCCCCC....
17 4DUB Kd = 1.3 uM LDP C8 H11 N O2 c1cc(c(cc1....
18 3BEN Kd = 0.32 uM LEH C21 H37 N3 O3 CC(C)C[C@@....
19 5JQ2 - 140 C18 H35 N O3 CCCCCCCCCC....
20 6LY4 - TES C19 H28 O2 C[C@]12CC[....
21 4HGI - SYN C8 H8 C=Cc1ccccc....
22 4DUF Kd = 3.3 uM SRO C10 H12 N2 O c1cc2c(cc1....
23 3KX3 - 140 C18 H35 N O3 CCCCCCCCCC....
24 6JLV - WAA C31 H40 N2 O3 CC(C)C1=CC....
25 4KPA Kd = 0.37 uM 140 C18 H35 N O3 CCCCCCCCCC....
26 6H1T Kd = 32.8 uM CL6 C22 H17 Cl N2 c1ccc(cc1)....
27 4HGF - SYN C8 H8 C=Cc1ccccc....
28 6K58 - D0L C21 H32 N2 O3 CCCCCCCN1C....
29 1ZO9 - EPM C21 H41 N O3 S CCCCCCCCCC....
30 4DU2 Kd = 3.3 uM LDP C8 H11 N O2 c1cc(c(cc1....
31 6JVC - WAA C31 H40 N2 O3 CC(C)C1=CC....
32 6JMH - WAA C31 H40 N2 O3 CC(C)C1=CC....
33 6K9S - WAA C31 H40 N2 O3 CC(C)C1=CC....
34 6H1S - TPF C13 H12 F2 N6 O c1cc(c(cc1....
35 4DUE Kd = 0.7 uM SRO C10 H12 N2 O c1cc2c(cc1....
36 6JO1 - BWX C22 H27 N O3 C[C@@H](c1....
37 6JMW - WAA C31 H40 N2 O3 CC(C)C1=CC....
38 1ZOA Kd = 45 nM 140 C18 H35 N O3 CCCCCCCCCC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: EPM; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 EPM 1 1
2 1K4 0.686275 0.777778
3 SMG 0.576923 0.853659
4 C6L 0.54717 0.755556
5 16E 0.537037 0.707317
6 CYK 0.537037 0.833333
7 CDT 0.470588 0.673913
8 AME 0.470588 0.85
9 M8F 0.469697 0.744681
10 A9M 0.425926 0.767442
11 140 0.418182 0.833333
12 C4L 0.4 0.688889
Similar Ligands (3D)
Ligand no: 1; Ligand: EPM; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1ZOA; Ligand: 140; 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: 1zoa.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1ZOA; Ligand: 140; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1zoa.bio2) has 37 residues
No: Leader PDB Ligand Sequence Similarity
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