Receptor
PDB id Resolution Class Description Source Keywords
3LXI 2.2 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF CAMPHOR-BOUND CYP101D1 NOVOSPHINGOBIUM AROMATICIVORANS CYTOCHROME P450 FOLD HEME IRON METAL-BINDING MONOOXYGENAOXIDOREDUCTASE
Ref.: MOLECULAR CHARACTERIZATION OF A CLASS I P450 ELECTR TRANSFER SYSTEM FROM NOVOSPHINGOBIUM AROMATICIVORAN DSM12444 J.BIOL.CHEM. V. 285 27372 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CAM A:423;
B:423;
Valid;
Valid;
none;
none;
Kd = 9.1 uM
152.233 C10 H16 O CC1([...
HEM A:422;
B:422;
Part of Protein;
Part of Protein;
none;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
PO4 A:424;
A:425;
A:426;
B:424;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
94.971 O4 P [O-]P...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3LXI 2.2 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF CAMPHOR-BOUND CYP101D1 NOVOSPHINGOBIUM AROMATICIVORANS CYTOCHROME P450 FOLD HEME IRON METAL-BINDING MONOOXYGENAOXIDOREDUCTASE
Ref.: MOLECULAR CHARACTERIZATION OF A CLASS I P450 ELECTR TRANSFER SYSTEM FROM NOVOSPHINGOBIUM AROMATICIVORAN DSM12444 J.BIOL.CHEM. V. 285 27372 2010
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 4C9O - CAM C10 H16 O CC1([C@@H]....
2 4C9N - CAM C10 H16 O CC1([C@@H]....
3 3LXI Kd = 9.1 uM CAM C10 H16 O CC1([C@@H]....
4 4C9P - CAM C10 H16 O CC1([C@@H]....
5 4C9K - CAM C10 H16 O CC1([C@@H]....
6 4C9L - CAM C10 H16 O CC1([C@@H]....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 4C9O - CAM C10 H16 O CC1([C@@H]....
2 4C9N - CAM C10 H16 O CC1([C@@H]....
3 3LXI Kd = 9.1 uM CAM C10 H16 O CC1([C@@H]....
4 4C9P - CAM C10 H16 O CC1([C@@H]....
5 4C9K - CAM C10 H16 O CC1([C@@H]....
6 4C9L - 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 : 3LXI; Ligand: CAM; Similar sites found: 106
This union binding pocket(no: 1) in the query (biounit: 3lxi.bio2) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5KD8 TNR 0.014 0.4 1.42518
2 4OUC 5ID 0.009778 0.41637 1.68067
3 2B9F ADP 0.01352 0.41284 1.69972
4 1YOK P6L 0.03658 0.41246 2.34375
5 1YUC EPH 0.01115 0.42866 2.35294
6 3W8X FTK 0.006691 0.42418 2.3753
7 5UV1 0FV 0.012 0.40991 2.3753
8 1U59 STU 0.01816 0.40647 2.43902
9 3UP3 XCA 0.02957 0.40432 2.46914
10 2RH1 CAU 0.01833 0.40764 2.61283
11 1OLM VTQ 0.03478 0.40319 2.72953
12 3KFC 61X 0.04773 0.40085 2.7668
13 3OV6 MK0 0.02179 0.41982 2.77078
14 2PJL 047 0.02084 0.41001 2.83401
15 1YP0 PEF 0.02831 0.40344 2.92887
16 4L3L 5FI 0.03319 0.40793 2.96053
17 4ITU NAI 0.04666 0.40382 2.97398
18 4M8E 29V 0.02601 0.40663 3.0303
19 1V8B NAD 0.03252 0.41659 3.08789
20 1KPH SAH 0.02446 0.4078 3.13589
21 2FLI DX5 0.01887 0.40923 3.18182
22 4GJ3 0XP 0.01272 0.43169 3.31126
23 3ET1 ET1 0.01788 0.40901 3.43643
24 3WSJ MK1 0.0329 0.4112 3.44828
25 1V0O INR 0.02487 0.40081 3.47222
26 4NBW NAD 0.03451 0.40658 3.50195
27 2JFZ DGL 0.02182 0.44113 3.52941
28 2JFZ 003 0.0489 0.4202 3.52941
29 4RQL SNE 0.006767 0.41271 3.56295
30 4R38 RBF 0.01555 0.41519 3.57143
31 4JD3 PLM 0.01673 0.43838 3.68272
32 4JD3 COA 0.01557 0.43838 3.68272
33 2E2R 2OH 0.01235 0.43631 3.68852
34 3KC1 2T6 0.02771 0.40023 3.85757
35 4P6X HCY 0.003217 0.45085 3.92157
36 3ANP DCC 0.01929 0.41416 3.92157
37 3GN8 DEX 0.0113 0.42174 4.01606
38 2X2M X2M 0.02977 0.40163 4.14013
39 4DR9 BB2 0.008381 0.4231 4.16667
40 2I0G I0G 0.008388 0.45983 4.28016
41 1RQJ RIS 0.03587 0.4006 4.34783
42 3OLL EST 0.002797 0.44663 4.58333
43 3KDU NKS 0.02699 0.42094 4.69314
44 1Z45 UPG 0.01579 0.412 4.75059
45 3FUR Z12 0.01281 0.44554 4.77941
46 5DX3 EST 0.001646 0.4546 4.98084
47 5DXG EST 0.001719 0.45369 4.98084
48 1H6W SER LEU ASN TYR ILE ILE LYS VAL LYS GLU 0.04288 0.40471 4.98812
49 1SR7 MOF 0.02408 0.41796 5.01931
50 5HYR EST 0.003098 0.4427 5.03876
51 2QZO KN1 0.008333 0.4263 5.03876
52 1GHE ACO 0.01456 0.41989 5.08475
53 4MG7 27H 0.009421 0.42113 5.09804
54 4MGD 27N 0.01856 0.40262 5.09804
55 2OCI TYC 0.008841 0.40739 5.11811
56 5A5W GUO 0.03368 0.41802 5.13834
57 3UUD EST 0.01388 0.40829 5.17928
58 4EKQ NPO 0.01418 0.40263 5.34759
59 2HQU DUP 0.02177 0.4064 5.4878
60 3OND NAD 0.03419 0.42416 5.70071
61 3OND ADN 0.03419 0.42416 5.70071
62 3SRV S19 0.01933 0.40422 5.77617
63 5LVP ATP 0.01241 0.41183 5.78778
64 5TO8 7FM 0.01903 0.42943 6.02837
65 1S17 GNR 0.002631 0.4527 6.11111
66 1M2Z DEX 0.006142 0.43602 6.22568
67 3BQD DAY 0.02108 0.40903 6.27451
68 3G08 FEE 0.03885 0.42258 7.01754
69 4NKW PLO 0.002737 0.45152 7.36342
70 4RFR RHN 0.02458 0.4017 7.38916
71 5EFQ ADP 0.003538 0.44284 7.83582
72 2GJ3 FAD 0.02355 0.40312 8.33333
73 4OGN 2U5 0.00987 0.42276 8.57143
74 3BU5 ATP 0.02168 0.40295 9.02613
75 2VBQ BSJ 0.01027 0.44075 9.09091
76 4BCN T9N 0.01309 0.40889 9.92366
77 5LMK 6ZK 0.008751 0.41953 10.0775
78 4DVQ 1CA 0.001051 0.45739 13.6646
79 2VE3 REA 0.001402 0.45566 13.7767
80 2EW5 Y12 0.003852 0.44358 13.8122
81 1ZOA 140 0.001477 0.48989 15.9145
82 3MZS HC9 0.003642 0.44325 17.3397
83 2FDW D3G 0.009218 0.41005 17.5772
84 3IDB ANP 0.02747 0.40427 17.7143
85 2NNJ 225 0.002407 0.44021 19.715
86 2Z6C FMN 0.02219 0.40524 20.155
87 3MDV CL6 0.008276 0.44505 20.4276
88 3CX5 SMA 0.03758 0.40153 21.5054
89 3TIK JKF 0.01193 0.41114 22.3278
90 3N9Y CLR 0.002945 0.44946 25.4386
91 3ET3 ET1 0.01405 0.41596 27.3973
92 3NA0 2DC 0.003043 0.44862 29.4118
93 4J6C STR 0.008153 0.4125 29.7561
94 2WH8 II2 0.004832 0.42542 29.7821
95 4UHL VFV 0.02872 0.40107 31.1164
96 2XFH CL6 0.03012 0.40843 32.3601
97 1Z8O DEB 0.0006776 0.49688 32.4257
98 2X5W K2B 0.0009022 0.4883 34.6793
99 3A51 VDY 0.0003563 0.49337 36.253
100 2D09 FLV 0.0004787 0.47522 36.6093
101 3WVS RRM 0.002762 0.45534 38.6534
102 2WM4 VGJ 0.0003329 0.49584 40.1425
103 2YOO K2B 0.000009681 0.57748 41.769
104 4L77 CNL 0.000001541 0.59637 42.4623
105 4B7S QLE 0.01708 0.41373 42.5178
106 2B9H ADP 0.0178 0.40896 42.8571
Pocket No.: 2; Query (leader) PDB : 3LXI; Ligand: CAM; Similar sites found: 27
This union binding pocket(no: 2) in the query (biounit: 3lxi.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2B9J ADP 0.01457 0.41007 1.69972
2 4GCZ FMN 0.02553 0.40202 1.81818
3 3EMY IVA VAL VAL STA ALA STA 0.01729 0.4101 1.82371
4 3IL6 B83 0.01912 0.41042 1.86916
5 5DQ8 FLF 0.04592 0.40181 2.08333
6 1DB1 VDX 0.04967 0.40035 2.3166
7 3W8X FAD 0.03437 0.42255 2.3753
8 1N46 PFA 0.02597 0.4101 2.71318
9 2WKV COA 0.04978 0.40384 2.80612
10 2ZB3 NDP 0.03028 0.41157 2.83286
11 3FAL REA 0.01332 0.41027 2.89256
12 4POJ 2VP 0.03269 0.40238 3.0303
13 1G2N EPH 0.02035 0.4137 3.40909
14 2R40 EPH 0.03103 0.40895 3.42205
15 1UGX GAL MGC 0.01321 0.40427 3.7594
16 5XDT MB3 0.04628 0.40399 4.038
17 4J24 EST 0.002562 0.44437 4.58333
18 4J26 EST 0.003283 0.43884 4.58333
19 4TUZ 36J 0.002933 0.44573 5.09804
20 3I54 CMP 0.0232 0.40003 6.0241
21 1SAY PYR 0.04278 0.40847 6.37119
22 3RSR N5P 0.03935 0.41244 6.65083
23 3R1V AZB 0.03497 0.40205 7.08661
24 4LWU 20U 0.0202 0.4022 8.23529
25 5JO1 6LM 0.02501 0.40348 9.72973
26 1KY8 NAP 0.02718 0.42599 9.97625
27 4NW6 2NS 0.02071 0.42231 10.5263
Feedback