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 1610 families.
1 3NV6 Kd = 3.1 uM CAM C10 H16 O CC1([C@@H]....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 3NV6 Kd = 3.1 uM CAM C10 H16 O CC1([C@@H]....
2 4C9O - CAM C10 H16 O CC1([C@@H]....
3 6WGW - CAH C10 H16 O2 CC1([C@H]2....
4 4C9N - CAM C10 H16 O CC1([C@@H]....
5 3LXI Kd = 9.1 uM CAM C10 H16 O CC1([C@@H]....
6 4C9P - CAM C10 H16 O CC1([C@@H]....
7 4C9K - CAM C10 H16 O CC1([C@@H]....
8 4C9L - CAM C10 H16 O CC1([C@@H]....
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: CAM; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 CAM 1 1
2 TCM 0.566667 0.678571
Similar Ligands (3D)
Ligand no: 1; Ligand: CAM; Similar ligands found: 117
No: Ligand Similarity coefficient
1 CAH 0.9826
2 CAE 0.9750
3 2BN 0.9750
4 PAV 0.9418
5 ADO 0.9417
6 IFL 0.9332
7 CNL 0.9324
8 TLA 0.9315
9 ADM 0.9315
10 TNE 0.9285
11 PTO 0.9283
12 BDR 0.9270
13 SVJ 0.9268
14 FUB 0.9262
15 4PW 0.9240
16 TAR 0.9206
17 AHR 0.9195
18 3DY 0.9186
19 TMH 0.9183
20 LRH 0.9172
21 EDG 0.9161
22 308 0.9154
23 QFH 0.9152
24 34V 0.9137
25 WTZ 0.9134
26 23B 0.9123
27 CGB 0.9096
28 1AB 0.9082
29 ARA 0.9076
30 OEM 0.9070
31 PBE 0.9057
32 R2B 0.9054
33 IFM 0.9046
34 XYS 0.9031
35 SRT 0.9030
36 BMA 0.9026
37 DAS 0.9018
38 OFQ 0.9010
39 YHO 0.9010
40 FRU 0.9009
41 RAM 0.8997
42 RUU 0.8984
43 PAF 0.8984
44 GLC 0.8978
45 0MK 0.8978
46 FAC 0.8968
47 XYP 0.8960
48 LDU 0.8960
49 BFM 0.8957
50 BDF 0.8956
51 DMJ 0.8951
52 8EZ 0.8950
53 64K 0.8942
54 32O 0.8933
55 NCM 0.8930
56 RIP 0.8927
57 FUF 0.8921
58 KPL 0.8919
59 AC5 0.8917
60 3SY 0.8916
61 ASP 0.8896
62 6HQ 0.8895
63 R1X 0.8893
64 ABE 0.8884
65 HZP 0.8884
66 LMR 0.8876
67 SOE 0.8876
68 IMR 0.8876
69 AI2 0.8873
70 FUL 0.8855
71 FUC 0.8848
72 MLT 0.8844
73 DGJ 0.8843
74 OAF 0.8840
75 YTB 0.8838
76 RIB 0.8833
77 DZX 0.8822
78 SEJ 0.8814
79 GCS 0.8798
80 Z6J 0.8795
81 192 0.8782
82 FCA 0.8779
83 5DI 0.8779
84 XXR 0.8776
85 ARB 0.8776
86 2XX 0.8761
87 UYA 0.8752
88 ASN 0.8749
89 4DX 0.8747
90 3ZQ 0.8736
91 ROR 0.8736
92 3V4 0.8720
93 MAN 0.8718
94 FLA 0.8696
95 OAA 0.8695
96 GLA 0.8688
97 RNS 0.8688
98 SNE 0.8683
99 RM4 0.8663
100 PCA 0.8662
101 FCB 0.8646
102 CIT 0.8644
103 ICN 0.8622
104 1U5 0.8620
105 ARW 0.8618
106 GLU 0.8612
107 HYP 0.8605
108 DPF 0.8599
109 CAX 0.8579
110 N8P 0.8574
111 THR 0.8572
112 BGC 0.8564
113 RIM 0.8551
114 AKB 0.8549
115 IT9 0.8543
116 FPY 0.8542
117 PRO 0.8528
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3NV6; Ligand: CAM; 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: 3nv6.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
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