Receptor
PDB id Resolution Class Description Source Keywords
3NV6 2.2 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF CAMPHOR-BOUND CYP101D2 NOVOSPHINGOBIUM AROMATICIVORANS CYTOCHROME P450 FOLD OXIDIZING CAMPHOR OXIDOREDUCTASE
Ref.: THE STRUCTURE OF CYP101D2 UNVEILS A POTENTIAL PATH SUBSTRATE ENTRY INTO THE ACTIVE SITE BIOCHEM.J. V. 433 85 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CAM A:422;
Valid;
none;
Kd = 3.1 uM
152.233 C10 H16 O CC1([...
HEM A:418;
Part of Protein;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
PEG A:747;
Invalid;
none;
submit data
106.12 C4 H10 O3 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3NV6 2.2 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF CAMPHOR-BOUND CYP101D2 NOVOSPHINGOBIUM AROMATICIVORANS CYTOCHROME P450 FOLD OXIDIZING CAMPHOR OXIDOREDUCTASE
Ref.: THE STRUCTURE OF CYP101D2 UNVEILS A POTENTIAL PATH SUBSTRATE ENTRY INTO THE ACTIVE SITE BIOCHEM.J. V. 433 85 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 3NV6 Kd = 3.1 uM CAM C10 H16 O CC1([C@@H]....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 3NV6 Kd = 3.1 uM CAM C10 H16 O CC1([C@@H]....
50% Homology Family (75)
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 1UYU - CAM C10 H16 O CC1([C@@H]....
69 3NV6 Kd = 3.1 uM CAM C10 H16 O CC1([C@@H]....
70 4C9O - CAM C10 H16 O CC1([C@@H]....
71 4C9N - CAM C10 H16 O CC1([C@@H]....
72 3LXI Kd = 9.1 uM CAM C10 H16 O CC1([C@@H]....
73 4C9P - CAM C10 H16 O CC1([C@@H]....
74 4C9K - CAM C10 H16 O CC1([C@@H]....
75 4C9L - CAM C10 H16 O CC1([C@@H]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CAM; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 CAM 1 1
2 TCM 0.566667 0.678571
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3NV6; Ligand: CAM; Similar sites found: 52
This union binding pocket(no: 1) in the query (biounit: 3nv6.bio1) has 8 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1ZEI CRS 0.009718 0.40689 None
2 5XDT ZI7 0.002801 0.42693 1.62338
3 2D4V FLC 0.01088 0.40459 1.8648
4 1D8C GLV 0.00446 0.40135 1.99115
5 1P7T PYR 0.003832 0.40033 1.99115
6 1VJT NAD 0.03291 0.41323 2.43363
7 1GVE CIT 0.008016 0.41914 2.44648
8 1OJ4 ANP 0.04704 0.40174 2.4735
9 2V77 PAY 0.02213 0.40274 2.91262
10 3EKK GS2 0.01483 0.41026 2.9316
11 4O4K 2PK 0.02236 0.41085 3.27381
12 4XVX P33 FDA 0.02031 0.43157 3.3419
13 3FSM 2NC 0.04211 0.40178 3.44828
14 4V24 GYR 0.01961 0.40163 3.50404
15 5M67 ADE 0.02917 0.41672 3.53982
16 1YYE 196 0.009518 0.40728 3.73134
17 2QZZ NAP 0.04718 0.41073 3.76106
18 2QZZ EMF 0.04869 0.41073 3.76106
19 4OTH DRN 0.0361 0.40958 3.9823
20 4ORM 2V6 0.008908 0.43822 3.99003
21 4ORM ORO 0.008908 0.43822 3.99003
22 4ORM FMN 0.008908 0.43822 3.99003
23 1G3M A3P 0.04718 0.40147 4.08163
24 1G3M PCQ 0.04718 0.40147 4.08163
25 3OLL EST 0.007603 0.41173 4.16667
26 4I42 1HA 0.001396 0.44875 4.21053
27 5DXG EST 0.004043 0.43372 4.21456
28 5DXE EST 0.004485 0.43295 4.21456
29 4TUZ 36J 0.005423 0.42074 4.31373
30 3UUD EST 0.005561 0.42446 4.38247
31 2PSJ CEI 0.01483 0.41002 4.38871
32 3QCP FAD 0.01019 0.40335 4.64602
33 2R5E QLP 0.004242 0.4462 4.8951
34 2R5C C6P 0.00604 0.43112 4.8951
35 1W96 S1A 0.005573 0.41049 5.0885
36 2E2R 2OH 0.02686 0.40118 5.32787
37 4KIB SAH 0.02646 0.40293 5.60224
38 5GT9 NAP 0.004718 0.43272 6.08365
39 4DV8 0LX 0.0249 0.40331 6.41593
40 1U0A BGC BGC BGC BGC 0.004587 0.4178 6.63717
41 3GGO ENO 0.03544 0.40108 6.6879
42 3GGO NAI 0.03544 0.40108 6.6879
43 5DX3 EST 0.004575 0.42692 7.66284
44 5HYR EST 0.005872 0.42055 7.75194
45 1XAP TTB 0.005438 0.43023 8.61423
46 1OQC FAD 0.02007 0.4052 9.6
47 1LSS NAD 0.02186 0.40826 13.5714
48 3MZS HC9 0.008706 0.40195 14.6018
49 3NA0 2DC 0.0102 0.41001 15.4867
50 2NNJ 225 0.01018 0.40399 15.9292
51 2WM4 VGJ 0.01175 0.41316 37.7011
52 4L77 CNL 0.000001022 0.59335 41.7085
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