Receptor
PDB id Resolution Class Description Source Keywords
8CPP 2.1 Å EC: 1.14.15.1 CRYSTAL STRUCTURES OF CYTOCHROME P450-CAM COMPLEXED WITH CAM THIOCAMPHOR, AND ADAMANTANE: FACTORS CONTROLLING P450 SUBSTH YDROXYLATION PSEUDOMONAS PUTIDA OXIDOREDUCTASE(OXYGENASE)
Ref.: CRYSTAL STRUCTURES OF CYTOCHROME P-450CAM COMPLEXED CAMPHANE, THIOCAMPHOR, AND ADAMANTANE: FACTORS CONT P-450 SUBSTRATE HYDROXYLATION. BIOCHEMISTRY V. 30 2674 1991
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HEM A:417;
 Part of Protein;
 none;
 submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
TCM A:422;
 Valid;
 none;
 submit data
168.299 C10 H16 S CC1([...
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: TCM; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 TCM 1 1
2 CAM 0.566667 0.678571
Similar Ligands (3D)
Ligand no: 1; Ligand: TCM; Similar ligands found: 63
No: Ligand Similarity coefficient
1 CAH 0.9759
2 2BN 0.9596
3 CAE 0.9520
4 PAV 0.9332
5 PTO 0.9272
6 ADO 0.9260
7 SVJ 0.9230
8 TAR 0.9223
9 AHR 0.9211
10 TNE 0.9202
11 23B 0.9121
12 CNL 0.9116
13 FUB 0.9093
14 BDR 0.9089
15 TLA 0.9081
16 4PW 0.9081
17 QFH 0.9043
18 3DY 0.9027
19 ADM 0.9026
20 IFL 0.9019
21 XYS 0.8998
22 DAS 0.8941
23 TMH 0.8909
24 308 0.8909
25 PBE 0.8905
26 WTZ 0.8880
27 SRT 0.8869
28 FRU 0.8864
29 OEM 0.8850
30 FUL 0.8850
31 BMA 0.8845
32 BDF 0.8845
33 RIP 0.8827
34 XYP 0.8823
35 PAF 0.8814
36 AI2 0.8796
37 3SY 0.8784
38 RUU 0.8783
39 1AB 0.8779
40 BFM 0.8771
41 0MK 0.8762
42 FAC 0.8733
43 OFQ 0.8728
44 KPL 0.8722
45 GLC 0.8720
46 NCM 0.8710
47 32O 0.8708
48 RAM 0.8703
49 2XX 0.8693
50 MLT 0.8687
51 DMJ 0.8684
52 DZX 0.8680
53 ROR 0.8675
54 UYA 0.8660
55 3V4 0.8658
56 6HQ 0.8656
57 CGB 0.8644
58 SEJ 0.8634
59 Z6J 0.8623
60 MAN 0.8615
61 SNE 0.8598
62 XXR 0.8565
63 AC5 0.8551
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
Feedback