Receptor
PDB id Resolution Class Description Source Keywords
1re9 1.45 Å EC: 1.14.15.1 CRYSTAL STRUCTURE OF CYTOCHROME P450-CAM WITH A FLUORESCENT PROBE D-8-AD (ADAMANTANE-1-CARBOXYLIC ACID-5-DIMETHYLAMINO-N APHTHALENE-1-SULFONYLAMINO-OCTYL-AMIDE) PSEUDOMONAS PUTIDA MONOOXYGENASE CONFORMATIONAL STATES SUBSTRATE-LINKED SENSITIZERS SUBSTRATE-BINDING DANSYL ADAMANTANE ADAMANTANE-1-CARBOXYLIC ACID 4-(5-DIMETHYLAMINO- NAPHTHALENE-1-SULFONYLAMINO)-OCTYL]-AMIDE CHANNEL OXIDOREDUCTASE
Ref.: CONFORMATIONAL STATES OF CYTOCHROME P450CAM REVEALED BY TRAPPING OF SYNTHETIC MOLECULAR WIRES. J.MOL.BIOL. V. 344 455 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DSO A:601;
Valid;
none;
Kd ~ 0.02 uM
539.772 C31 H45 N3 O3 S CN(C)...
EDO A:701;
A:702;
A:704;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
HEM A:501;
Part of Protein;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
K A:801;
Part of Protein;
none;
submit data
39.098 K [K+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1RE9 1.45 Å EC: 1.14.15.1 CRYSTAL STRUCTURE OF CYTOCHROME P450-CAM WITH A FLUORESCENT PROBE D-8-AD (ADAMANTANE-1-CARBOXYLIC ACID-5-DIMETHYLAMINO-N APHTHALENE-1-SULFONYLAMINO-OCTYL-AMIDE) PSEUDOMONAS PUTIDA MONOOXYGENASE CONFORMATIONAL STATES SUBSTRATE-LINKED SENSITIZERS SUBSTRATE-BINDING DANSYL ADAMANTANE ADAMANTANE-1-CARBOXYLIC ACID 4-(5-DIMETHYLAMINO- NAPHTHALENE-1-SULFONYLAMINO)-OCTYL]-AMIDE CHANNEL OXIDOREDUCTASE
Ref.: CONFORMATIONAL STATES OF CYTOCHROME P450CAM REVEALED BY TRAPPING OF SYNTHETIC MOLECULAR WIRES. J.MOL.BIOL. V. 344 455 2004
Members (70)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4L4D - CAM C10 H16 O CC1([C@@H]....
2 2QBL - CAM C10 H16 O CC1([C@@H]....
3 1RE9 Kd ~ 0.02 uM DSO C31 H45 N3 O3 S CN(C)c1ccc....
4 3FWG - CAM C10 H16 O CC1([C@@H]....
5 5IK1 - CAM C10 H16 O CC1([C@@H]....
6 2QBO - CAM C10 H16 O CC1([C@@H]....
7 3FWJ - CAM C10 H16 O CC1([C@@H]....
8 2CP4 - CAM C10 H16 O CC1([C@@H]....
9 1DZ6 - CAM C10 H16 O CC1([C@@H]....
10 4L4G - CAM C10 H16 O CC1([C@@H]....
11 2Z97 Kd ~ 3 mM CAM C10 H16 O CC1([C@@H]....
12 1DZ9 - CAM C10 H16 O CC1([C@@H]....
13 1NOO - CAH C10 H16 O2 CC1([C@H]2....
14 1IWI Kd = 22 uM CAM C10 H16 O CC1([C@@H]....
15 3FWI - CAM C10 H16 O CC1([C@@H]....
16 4CP4 - CAM C10 H16 O CC1([C@@H]....
17 2A1O - CAM C10 H16 O CC1([C@@H]....
18 1K2O - RFA C54 H75 F8 N7 Ru CC1=CC2C3C....
19 4L4F - CAM C10 H16 O CC1([C@@H]....
20 1O76 - CAM C10 H16 O CC1([C@@H]....
21 4L4A - CAM C10 H16 O CC1([C@@H]....
22 1LWL Kd ~ 0.02 uM DSO C31 H45 N3 O3 S CN(C)c1ccc....
23 2CPP - CAM C10 H16 O CC1([C@@H]....
24 6CPP - CAE C10 H18 CC1(C2CCC1....
25 5WK9 Kd = 32.2 uM CAM C10 H16 O CC1([C@@H]....
26 1YRC - CAM C10 H16 O CC1([C@@H]....
27 2ZAX - CAM C10 H16 O CC1([C@@H]....
28 1T87 - CAM C10 H16 O CC1([C@@H]....
29 2ZWU - CAM C10 H16 O CC1([C@@H]....
30 2H7R Kd = 55.9 uM 1MZ C4 H7 N2 Cn1cc[nH+]....
31 2A1M - CAM C10 H16 O CC1([C@@H]....
32 8CPP - TCM C10 H16 S CC1([C@@H]....
33 4G3R - CAM C10 H16 O CC1([C@@H]....
34 1DZ8 - CAM C10 H16 O CC1([C@@H]....
35 3CPP - CAM C10 H16 O CC1([C@@H]....
36 4L4C - CAM C10 H16 O CC1([C@@H]....
37 3CP4 - ADM C10 H16 C1C2CC3CC1....
38 2FEU - CAM C10 H16 O CC1([C@@H]....
39 2GQX Kd = 1.71 uM 5CL C6 H Cl5 c1c(c(c(c(....
40 2ZAW - CAM C10 H16 O CC1([C@@H]....
41 1AKD - CAM C10 H16 O CC1([C@@H]....
42 5CPP - ADO C10 H14 O C1C2CC3CC1....
43 1T88 - CAM C10 H16 O CC1([C@@H]....
44 3FWF - CAM C10 H16 O CC1([C@@H]....
45 4L49 - CAM C10 H16 O CC1([C@@H]....
46 2QBN - CAM C10 H16 O CC1([C@@H]....
47 1GEB - CAM C10 H16 O CC1([C@@H]....
48 5CP4 - CAM C10 H16 O CC1([C@@H]....
49 1T85 - CAM C10 H16 O CC1([C@@H]....
50 4L4B - CAM C10 H16 O CC1([C@@H]....
51 1PHE - PIY C9 H8 N2 c1ccc(cc1)....
52 3L63 - CAM C10 H16 O CC1([C@@H]....
53 7CPP - NCM C7 H10 O C1C[C@@H]2....
54 1J51 - TCZ C6 H3 Cl3 c1c(cc(cc1....
55 1T86 - CAM C10 H16 O CC1([C@@H]....
56 1YRD - CAM C10 H16 O CC1([C@@H]....
57 2ZWT - CAM C10 H16 O CC1([C@@H]....
58 1MPW Kd = 1.1 uM TMH C10 H16 CC1=CC[C@@....
59 1DZ4 - CAM C10 H16 O CC1([C@@H]....
60 5WK7 - CAH C10 H16 O2 CC1([C@H]2....
61 2QBM - CAM C10 H16 O CC1([C@@H]....
62 4EK1 - CAM C10 H16 O CC1([C@@H]....
63 1IWJ Kd = 79 uM CAM C10 H16 O CC1([C@@H]....
64 6CP4 - CAM C10 H16 O CC1([C@@H]....
65 4L4E - CAM C10 H16 O CC1([C@@H]....
66 2A1N - CAM C10 H16 O CC1([C@@H]....
67 4CPP - ADM C10 H16 C1C2CC3CC1....
68 6WE6 - CAM C10 H16 O CC1([C@@H]....
69 1UYU - CAM C10 H16 O CC1([C@@H]....
70 6WFL - CAH C10 H16 O2 CC1([C@H]2....
70% Homology Family (71)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4L4D - CAM C10 H16 O CC1([C@@H]....
2 2QBL - CAM C10 H16 O CC1([C@@H]....
3 1RE9 Kd ~ 0.02 uM DSO C31 H45 N3 O3 S CN(C)c1ccc....
4 3FWG - CAM C10 H16 O CC1([C@@H]....
5 5IK1 - CAM C10 H16 O CC1([C@@H]....
6 2QBO - CAM C10 H16 O CC1([C@@H]....
7 3FWJ - CAM C10 H16 O CC1([C@@H]....
8 2CP4 - CAM C10 H16 O CC1([C@@H]....
9 1DZ6 - CAM C10 H16 O CC1([C@@H]....
10 4L4G - CAM C10 H16 O CC1([C@@H]....
11 2Z97 Kd ~ 3 mM CAM C10 H16 O CC1([C@@H]....
12 1DZ9 - CAM C10 H16 O CC1([C@@H]....
13 1NOO - CAH C10 H16 O2 CC1([C@H]2....
14 1IWI Kd = 22 uM CAM C10 H16 O CC1([C@@H]....
15 3FWI - CAM C10 H16 O CC1([C@@H]....
16 4CP4 - CAM C10 H16 O CC1([C@@H]....
17 2A1O - CAM C10 H16 O CC1([C@@H]....
18 1K2O - RFA C54 H75 F8 N7 Ru CC1=CC2C3C....
19 4L4F - CAM C10 H16 O CC1([C@@H]....
20 1O76 - CAM C10 H16 O CC1([C@@H]....
21 4L4A - CAM C10 H16 O CC1([C@@H]....
22 1LWL Kd ~ 0.02 uM DSO C31 H45 N3 O3 S CN(C)c1ccc....
23 2CPP - CAM C10 H16 O CC1([C@@H]....
24 6CPP - CAE C10 H18 CC1(C2CCC1....
25 5WK9 Kd = 32.2 uM CAM C10 H16 O CC1([C@@H]....
26 1YRC - CAM C10 H16 O CC1([C@@H]....
27 2ZAX - CAM C10 H16 O CC1([C@@H]....
28 1T87 - CAM C10 H16 O CC1([C@@H]....
29 2ZWU - CAM C10 H16 O CC1([C@@H]....
30 2H7R Kd = 55.9 uM 1MZ C4 H7 N2 Cn1cc[nH+]....
31 2A1M - CAM C10 H16 O CC1([C@@H]....
32 8CPP - TCM C10 H16 S CC1([C@@H]....
33 4G3R - CAM C10 H16 O CC1([C@@H]....
34 1DZ8 - CAM C10 H16 O CC1([C@@H]....
35 3CPP - CAM C10 H16 O CC1([C@@H]....
36 4L4C - CAM C10 H16 O CC1([C@@H]....
37 3CP4 - ADM C10 H16 C1C2CC3CC1....
38 2FEU - CAM C10 H16 O CC1([C@@H]....
39 2GQX Kd = 1.71 uM 5CL C6 H Cl5 c1c(c(c(c(....
40 2ZAW - CAM C10 H16 O CC1([C@@H]....
41 1AKD - CAM C10 H16 O CC1([C@@H]....
42 5CPP - ADO C10 H14 O C1C2CC3CC1....
43 1T88 - CAM C10 H16 O CC1([C@@H]....
44 3FWF - CAM C10 H16 O CC1([C@@H]....
45 4L49 - CAM C10 H16 O CC1([C@@H]....
46 2QBN - CAM C10 H16 O CC1([C@@H]....
47 1GEB - CAM C10 H16 O CC1([C@@H]....
48 5CP4 - CAM C10 H16 O CC1([C@@H]....
49 1T85 - CAM C10 H16 O CC1([C@@H]....
50 4L4B - CAM C10 H16 O CC1([C@@H]....
51 1PHE - PIY C9 H8 N2 c1ccc(cc1)....
52 3L63 - CAM C10 H16 O CC1([C@@H]....
53 7CPP - NCM C7 H10 O C1C[C@@H]2....
54 1J51 - TCZ C6 H3 Cl3 c1c(cc(cc1....
55 1T86 - CAM C10 H16 O CC1([C@@H]....
56 1YRD - CAM C10 H16 O CC1([C@@H]....
57 2ZWT - CAM C10 H16 O CC1([C@@H]....
58 1MPW Kd = 1.1 uM TMH C10 H16 CC1=CC[C@@....
59 1DZ4 - CAM C10 H16 O CC1([C@@H]....
60 5WK7 - CAH C10 H16 O2 CC1([C@H]2....
61 2QBM - CAM C10 H16 O CC1([C@@H]....
62 4EK1 - CAM C10 H16 O CC1([C@@H]....
63 1IWJ Kd = 79 uM CAM C10 H16 O CC1([C@@H]....
64 6CP4 - CAM C10 H16 O CC1([C@@H]....
65 4L4E - CAM C10 H16 O CC1([C@@H]....
66 2A1N - CAM C10 H16 O CC1([C@@H]....
67 4CPP - ADM C10 H16 C1C2CC3CC1....
68 6WE6 - CAM C10 H16 O CC1([C@@H]....
69 1UYU - CAM C10 H16 O CC1([C@@H]....
70 6WFL - CAH C10 H16 O2 CC1([C@H]2....
71 6WPL Kd = 0.702 uM CAH C10 H16 O2 CC1([C@H]2....
50% Homology Family (79)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4L4D - CAM C10 H16 O CC1([C@@H]....
2 2QBL - CAM C10 H16 O CC1([C@@H]....
3 1RE9 Kd ~ 0.02 uM DSO C31 H45 N3 O3 S CN(C)c1ccc....
4 3FWG - CAM C10 H16 O CC1([C@@H]....
5 5IK1 - CAM C10 H16 O CC1([C@@H]....
6 2QBO - CAM C10 H16 O CC1([C@@H]....
7 3FWJ - CAM C10 H16 O CC1([C@@H]....
8 2CP4 - CAM C10 H16 O CC1([C@@H]....
9 1DZ6 - CAM C10 H16 O CC1([C@@H]....
10 4L4G - CAM C10 H16 O CC1([C@@H]....
11 2Z97 Kd ~ 3 mM CAM C10 H16 O CC1([C@@H]....
12 1DZ9 - CAM C10 H16 O CC1([C@@H]....
13 1NOO - CAH C10 H16 O2 CC1([C@H]2....
14 1IWI Kd = 22 uM CAM C10 H16 O CC1([C@@H]....
15 3FWI - CAM C10 H16 O CC1([C@@H]....
16 4CP4 - CAM C10 H16 O CC1([C@@H]....
17 2A1O - CAM C10 H16 O CC1([C@@H]....
18 1K2O - RFA C54 H75 F8 N7 Ru CC1=CC2C3C....
19 4L4F - CAM C10 H16 O CC1([C@@H]....
20 1O76 - CAM C10 H16 O CC1([C@@H]....
21 4L4A - CAM C10 H16 O CC1([C@@H]....
22 1LWL Kd ~ 0.02 uM DSO C31 H45 N3 O3 S CN(C)c1ccc....
23 2CPP - CAM C10 H16 O CC1([C@@H]....
24 6CPP - CAE C10 H18 CC1(C2CCC1....
25 5WK9 Kd = 32.2 uM CAM C10 H16 O CC1([C@@H]....
26 1YRC - CAM C10 H16 O CC1([C@@H]....
27 2ZAX - CAM C10 H16 O CC1([C@@H]....
28 1T87 - CAM C10 H16 O CC1([C@@H]....
29 2ZWU - CAM C10 H16 O CC1([C@@H]....
30 2H7R Kd = 55.9 uM 1MZ C4 H7 N2 Cn1cc[nH+]....
31 2A1M - CAM C10 H16 O CC1([C@@H]....
32 8CPP - TCM C10 H16 S CC1([C@@H]....
33 4G3R - CAM C10 H16 O CC1([C@@H]....
34 1DZ8 - CAM C10 H16 O CC1([C@@H]....
35 3CPP - CAM C10 H16 O CC1([C@@H]....
36 4L4C - CAM C10 H16 O CC1([C@@H]....
37 3CP4 - ADM C10 H16 C1C2CC3CC1....
38 2FEU - CAM C10 H16 O CC1([C@@H]....
39 2GQX Kd = 1.71 uM 5CL C6 H Cl5 c1c(c(c(c(....
40 2ZAW - CAM C10 H16 O CC1([C@@H]....
41 1AKD - CAM C10 H16 O CC1([C@@H]....
42 5CPP - ADO C10 H14 O C1C2CC3CC1....
43 1T88 - CAM C10 H16 O CC1([C@@H]....
44 3FWF - CAM C10 H16 O CC1([C@@H]....
45 4L49 - CAM C10 H16 O CC1([C@@H]....
46 2QBN - CAM C10 H16 O CC1([C@@H]....
47 1GEB - CAM C10 H16 O CC1([C@@H]....
48 5CP4 - CAM C10 H16 O CC1([C@@H]....
49 1T85 - CAM C10 H16 O CC1([C@@H]....
50 4L4B - CAM C10 H16 O CC1([C@@H]....
51 1PHE - PIY C9 H8 N2 c1ccc(cc1)....
52 3L63 - CAM C10 H16 O CC1([C@@H]....
53 7CPP - NCM C7 H10 O C1C[C@@H]2....
54 1J51 - TCZ C6 H3 Cl3 c1c(cc(cc1....
55 1T86 - CAM C10 H16 O CC1([C@@H]....
56 1YRD - CAM C10 H16 O CC1([C@@H]....
57 2ZWT - CAM C10 H16 O CC1([C@@H]....
58 1MPW Kd = 1.1 uM TMH C10 H16 CC1=CC[C@@....
59 1DZ4 - CAM C10 H16 O CC1([C@@H]....
60 5WK7 - CAH C10 H16 O2 CC1([C@H]2....
61 2QBM - CAM C10 H16 O CC1([C@@H]....
62 4EK1 - CAM C10 H16 O CC1([C@@H]....
63 1IWJ Kd = 79 uM CAM C10 H16 O CC1([C@@H]....
64 6CP4 - CAM C10 H16 O CC1([C@@H]....
65 4L4E - CAM C10 H16 O CC1([C@@H]....
66 2A1N - CAM C10 H16 O CC1([C@@H]....
67 4CPP - ADM C10 H16 C1C2CC3CC1....
68 6WE6 - CAM C10 H16 O CC1([C@@H]....
69 1UYU - CAM C10 H16 O CC1([C@@H]....
70 6WFL - CAH C10 H16 O2 CC1([C@H]2....
71 3NV6 Kd = 3.1 uM CAM C10 H16 O CC1([C@@H]....
72 4C9O - CAM C10 H16 O CC1([C@@H]....
73 6WGW - CAH C10 H16 O2 CC1([C@H]2....
74 4C9N - CAM C10 H16 O CC1([C@@H]....
75 3LXI Kd = 9.1 uM CAM C10 H16 O CC1([C@@H]....
76 4C9P - CAM C10 H16 O CC1([C@@H]....
77 4C9K - CAM C10 H16 O CC1([C@@H]....
78 4C9L - CAM C10 H16 O CC1([C@@H]....
79 6WPL Kd = 0.702 uM CAH C10 H16 O2 CC1([C@H]2....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: DSO; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 DSO 1 1
2 11D 0.614458 0.890411
3 C4H 0.556818 0.929577
4 DNS 0.52809 0.84
5 420 0.5 0.851351
Similar Ligands (3D)
Ligand no: 1; Ligand: DSO; 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 : 1RE9; Ligand: DSO; 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: 1re9.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
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