Receptor
PDB id Resolution Class Description Source Keywords
3EKD 2.5 Å EC: 1.14.14.1 CRYSTAL STRUCTURE OF THE A264M HEME DOMAIN OF CYTOCHROME P450 BM3 BACILLUS MEGATERIUM HEME LIGATION CYTOCHROME P450 CYTOPLASM ELECTRON TRANSPORT FAD FLAVOPROTEIN FMN HEME IRON METAL- BINDING MONOOXYGENASE MULTIFUNCTIONAL ENZYME NADP OXIDOREDUCTASE TRANSPORT
Ref.: NOVEL HAEM CO-ORDINATION VARIANTS OF FLAVOCYTOCHROME P450BM3. BIOCHEM.J. V. 417 65 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HEM A:472;
B:471;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
PAM A:471;
 Valid;
 none;
 Kd = 7.4 uM
254.408 C16 H30 O2 CCCCC...
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: PAM; Similar ligands found: 55
No: Ligand ECFP6 Tc MDL keys Tc
1 PAM 1 1
2 VCA 1 1
3 ELA 0.939394 1
4 NER 0.939394 1
5 OLA 0.939394 1
6 MYZ 0.852941 0.954545
7 EIC 0.725 0.956522
8 ODD 0.675 0.956522
9 DAO 0.666667 0.954545
10 F23 0.666667 0.954545
11 MYR 0.666667 0.954545
12 TDA 0.666667 0.954545
13 11A 0.666667 0.954545
14 PLM 0.666667 0.954545
15 STE 0.666667 0.954545
16 X90 0.666667 0.954545
17 KNA 0.666667 0.954545
18 DCR 0.666667 0.954545
19 F15 0.666667 0.954545
20 DKA 0.666667 0.954545
21 EW8 0.666667 0.954545
22 OCA 0.636364 0.954545
23 RCL 0.625 0.88
24 LNL 0.613636 0.869565
25 SHV 0.606061 0.909091
26 KTC 0.564103 0.84
27 ODT 0.555556 0.826087
28 T25 0.54717 0.709677
29 AZ1 0.53125 0.615385
30 10Y 0.529412 0.645161
31 6NA 0.529412 0.863636
32 10X 0.529412 0.645161
33 3X1 0.525 0.863636
34 MVC 0.519231 0.617647
35 243 0.519231 0.846154
36 VA 0.511111 0.692308
37 OLC 0.490566 0.617647
38 OLB 0.490566 0.617647
39 ACD 0.488889 0.956522
40 EOD 0.468085 0.677419
41 1WV 0.45283 0.617647
42 78M 0.444444 0.617647
43 78N 0.444444 0.617647
44 3LA 0.44186 0.769231
45 LEA 0.441176 0.772727
46 T24 0.438596 0.769231
47 BRC 0.435897 0.64
48 M12 0.428571 0.833333
49 MPG 0.425926 0.617647
50 9OD 0.422222 0.72
51 14V 0.413043 0.714286
52 BMJ 0.4 0.913043
53 D0G 0.4 0.913043
54 14U 0.4 0.678571
55 BNV 0.4 0.913043
Similar Ligands (3D)
Ligand no: 1; Ligand: PAM; Similar ligands found: 1
No: Ligand Similarity coefficient
1 SP5 0.8715
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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