Receptor
PDB id Resolution Class Description Source Keywords
4JX1 2.09 Å EC: 1.14.15.1 CRYSTAL STRUCTURE OF REDUCED CYTOCHROME P450CAM-PUTIDAREDOXI BOUND TO CAMPHOR AND 5-EXO-HYDROXYCAMPHOR PSEUDOMONAS PUTIDA REDUCED P450CAM-PDX COMPLEX REDOX PARTNERS OXIDOREDUCTASE-TRANSPORT COMPLEX
Ref.: STRUCTURAL BASIS FOR EFFECTOR CONTROL AND REDOX PAR RECOGNITION IN CYTOCHROME P450. SCIENCE V. 340 1227 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA F:504;
B:503;
E:505;
A:504;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
HEM E:501;
B:501;
A:501;
F:501;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
CAM A:502;
B:502;
F:502;
E:502;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
152.233 C10 H16 O CC1([...
FES H:201;
D:201;
G:201;
C:201;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
175.82 Fe2 S2 S1[Fe...
1N0 E:504;
Invalid;
none;
submit data
280.32 C14 H20 N2 O4 C1CC(...
CAH F:503;
A:503;
E:503;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
168.233 C10 H16 O2 CC1([...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4JX1 2.09 Å EC: 1.14.15.1 CRYSTAL STRUCTURE OF REDUCED CYTOCHROME P450CAM-PUTIDAREDOXI BOUND TO CAMPHOR AND 5-EXO-HYDROXYCAMPHOR PSEUDOMONAS PUTIDA REDUCED P450CAM-PDX COMPLEX REDOX PARTNERS OXIDOREDUCTASE-TRANSPORT COMPLEX
Ref.: STRUCTURAL BASIS FOR EFFECTOR CONTROL AND REDOX PAR RECOGNITION IN CYTOCHROME P450. SCIENCE V. 340 1227 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4JX1 - 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 2 families.
1 4JX1 - CAM C10 H16 O CC1([C@@H]....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4JX1 - 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
Ligand no: 2; Ligand: CAH; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 CAH 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4JX1; Ligand: CAH; Similar sites found: 27
This union binding pocket(no: 1) in the query (biounit: 4jx1.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1M15 ARG 0.04112 0.40034 1.96078
2 1M15 ADP 0.04112 0.40034 1.96078
3 4REP FAD 0.02691 0.41466 2.65487
4 2JFZ 003 0.03331 0.42541 2.7451
5 1ZEI CRS 0.007543 0.41767 3.77358
6 3W6C NAG NAG 0.02112 0.40798 4.42478
7 4A34 FUL 0.01103 0.40141 4.7619
8 4BTI 7R9 0.01526 0.40978 5.20833
9 3G9E RO7 0.04056 0.40859 5.30973
10 3T03 3T0 0.01857 0.40144 5.30973
11 4X6X S74 0.02737 0.40605 5.35714
12 3GGO ENO 0.009586 0.43828 5.54217
13 4NKW PLO 0.006222 0.41139 6.50602
14 5GM9 CBI 0.007029 0.42166 7.04225
15 1W6S PQQ 0.0158 0.40943 7.07965
16 2I0G I0G 0.02287 0.41769 7.9646
17 2PIA FMN 0.02131 0.40438 9.96885
18 4CVC PQQ 0.004328 0.43656 10.6195
19 4TUZ 36J 0.005563 0.41017 11.5044
20 5L8N 6RQ 0.003521 0.42175 11.7188
21 5FAL SKT 0.03357 0.41625 13.2743
22 5FAL COA 0.03357 0.41625 13.2743
23 5DX3 EST 0.008196 0.40311 14.1593
24 1CT9 AMP 0.01272 0.41389 20.354
25 5L92 C0R 0.00348 0.44444 38.0488
26 5L92 MLA 0.002575 0.44444 38.0488
27 4L77 CNL 0.00001907 0.4701 43.7186
Pocket No.: 2; Query (leader) PDB : 4JX1; Ligand: CAM; Similar sites found: 7
This union binding pocket(no: 2) in the query (biounit: 4jx1.bio1) has 8 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5L4S NAP 0.04428 0.4109 2.20126
2 5L4S 6KX 0.04428 0.4109 2.20126
3 5BZ4 COA 0.01989 0.42369 4.42478
4 1F4F TP3 0.03241 0.40429 5.30973
5 5UR1 YY9 0.0329 0.41076 10.6109
6 4RPL FAD 0.02307 0.40697 11.5044
7 4ZEI LAO 0.04603 0.4018 21.2389
Pocket No.: 3; Query (leader) PDB : 4JX1; Ligand: CAM; Similar sites found: 25
This union binding pocket(no: 3) in the query (biounit: 4jx1.bio2) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4REP FAD 0.01789 0.41661 2.65487
2 2JFZ 003 0.03935 0.42198 2.7451
3 1ZEI CRS 0.009455 0.41224 3.77358
4 3CH6 NAP 0.01125 0.4457 4.1958
5 2AE2 NAP 0.04375 0.41113 4.42478
6 2AE2 PTO 0.04375 0.41113 4.42478
7 4J7U NAP 0.02213 0.41675 5.90278
8 4J7U YTZ 0.02213 0.41675 5.90278
9 3LDW ZOL 0.02651 0.41278 6.19469
10 4NKW PLO 0.001653 0.44947 6.50602
11 5IVE 6E8 0.0453 0.40242 6.9697
12 5GM9 CBK 0.0131 0.42487 7.04225
13 4X6F 3XU 0.04781 0.40156 7.82918
14 2I0G I0G 0.02647 0.41262 7.9646
15 3NW7 LGV 0.02379 0.42773 8.14332
16 4CVC PQQ 0.002203 0.45788 10.6195
17 4TUZ 36J 0.00622 0.40721 11.5044
18 5L8N 6RQ 0.003149 0.4257 11.7188
19 3QCJ NX4 0.02199 0.40356 13.2743
20 5DX3 EST 0.00894 0.40003 14.1593
21 1CT9 AMP 0.01609 0.4068 20.354
22 5L92 C0R 0.002874 0.44618 38.0488
23 5L92 MLA 0.002119 0.44618 38.0488
24 4L77 CNL 0.00001858 0.47044 43.7186
25 3N9Y CLR 0.01025 0.40672 45.614
Pocket No.: 4; Query (leader) PDB : 4JX1; Ligand: CAH; Similar sites found: 16
This union binding pocket(no: 4) in the query (biounit: 4jx1.bio4) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2FGQ MLT 0.007696 0.40039 2.71084
2 5BU3 4W9 0.03977 0.40158 3.26087
3 3ET3 ET1 0.01001 0.43353 5.30973
4 4EIP K2C 0.02098 0.42745 5.30973
5 4EIP FAD 0.02098 0.42745 5.30973
6 5BX3 NOJ 0.0164 0.4088 5.30973
7 4RHP PEF 0.009097 0.40258 5.53191
8 3OV6 MK0 0.04466 0.40383 6.19469
9 4CSS CWX 0.02305 0.40204 6.74847
10 1PL6 NAD 0.02752 0.4081 7.07965
11 4OGN 2U5 0.01348 0.40214 7.61905
12 2D5Z L35 0.0417 0.42025 8.84956
13 1P9B HDA 0.0342 0.40981 13.253
14 5DXG EST 0.01487 0.40749 14.1593
15 5DXE EST 0.02078 0.40002 14.1593
16 3E8T UQ8 0.04801 0.40535 27.4336
Pocket No.: 5; Query (leader) PDB : 4JX1; Ligand: CAM; Similar sites found: 1
This union binding pocket(no: 5) in the query (biounit: 4jx1.bio4) has 8 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5N7O 69Y 0.01275 0.40066 12.2172
Pocket No.: 6; Query (leader) PDB : 4JX1; Ligand: CAM; Similar sites found: 2
This union binding pocket(no: 6) in the query (biounit: 4jx1.bio3) has 7 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1U2Z SAH 0.007865 0.41429 9.73451
2 5ECP ATP 0.04227 0.40758 28.3186
Pocket No.: 7; Query (leader) PDB : 4JX1; Ligand: CAH; Similar sites found: 32
This union binding pocket(no: 7) in the query (biounit: 4jx1.bio3) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5LGA 6VH 0.03702 0.40008 4
2 4M73 SAH 0.02535 0.42492 4.1543
3 4P6X HCY 0.0365 0.40084 4.31373
4 4D7E FAD 0.01722 0.42225 4.42478
5 1QY1 PRZ 0.008266 0.42007 4.5977
6 4IDC 1XX 0.01186 0.44176 5.30973
7 4IDC NDP 0.01186 0.44176 5.30973
8 3DX5 DHB 0.04645 0.40426 5.94406
9 1GHE ACO 0.01496 0.41464 6.77966
10 5APK 76E 0.02525 0.4014 6.79245
11 3EYA FAD 0.03605 0.42362 7.10383
12 1JDC GLC GLC GLC GLC 0.02991 0.40617 7.9646
13 4DHY S41 0.04552 0.40097 7.9646
14 5BSR COA 0.04135 0.41118 8.84956
15 5T2Z 017 0.02559 0.40115 9.09091
16 1RV1 IMZ 0.006532 0.41846 9.41177
17 5JXZ ISJ 0.01357 0.40336 10.6195
18 5JXZ ISC 0.01357 0.40336 10.6195
19 5EFQ ADP 0.007497 0.40402 13.2743
20 4RQL SNE 0.004696 0.41025 14.1593
21 4DVQ 1CA 0.001404 0.40195 14.2169
22 3T3Z 9PL 0.005534 0.4045 14.4578
23 2FDW D3G 0.0005321 0.40764 14.6988
24 2NNJ 225 0.00003881 0.44701 18.3133
25 4UHL VFV 0.02126 0.40325 22.1687
26 5K7K 6RJ 0.01213 0.41467 27.7108
27 5ECP JAA 0.04353 0.40328 28.3186
28 5ECP MET 0.04353 0.40328 28.3186
29 3P3Z P3Z 0.0103 0.40866 34.9398
30 4OQR 2UO 0.00007129 0.4218 35.9036
31 2D09 FLV 0.005381 0.41224 39.312
32 3N9Y CLR 0.008539 0.40705 45.614
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