Receptor
PDB id Resolution Class Description Source Keywords
5GWE 2 Å NON-ENZYME: OTHER CYTOCHROME P450 CREJ CORYNEBACTERIUM GLUTAMICUM (STRAIN ATCDSM 20300 / JCM 1318 / LMG 3730 / NCIMB 10025) CYTOCHROME P450 COMPLEX ELECTRON TRANSPORT
Ref.: SELECTIVE OXIDATION OF ALIPHATIC C-H BONDS IN ALKYL BY A CHEMOMIMETIC BIOCATALYTIC SYSTEM PROC. NATL. ACAD. SCI. V. 114 E5129 2017 U.S.A.
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GWM D:502;
C:502;
A:502;
B:502;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Kd = 62 uM
188.118 C7 H9 O4 P Cc1cc...
HEM A:501;
B:501;
D:501;
C: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...
SO4 A:503;
C:504;
C:503;
D:503;
B:503;
B:504;
A:504;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5GWE 2 Å NON-ENZYME: OTHER CYTOCHROME P450 CREJ CORYNEBACTERIUM GLUTAMICUM (STRAIN ATCDSM 20300 / JCM 1318 / LMG 3730 / NCIMB 10025) CYTOCHROME P450 COMPLEX ELECTRON TRANSPORT
Ref.: SELECTIVE OXIDATION OF ALIPHATIC C-H BONDS IN ALKYL BY A CHEMOMIMETIC BIOCATALYTIC SYSTEM PROC. NATL. ACAD. SCI. V. 114 E5129 2017 U.S.A.
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 5GWE Kd = 62 uM GWM C7 H9 O4 P Cc1ccc(cc1....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 5GWE Kd = 62 uM GWM C7 H9 O4 P Cc1ccc(cc1....
2 5XJN - 88L C8 H11 O4 P CCc1ccc(cc....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 5GWE Kd = 62 uM GWM C7 H9 O4 P Cc1ccc(cc1....
2 5XJN - 88L C8 H11 O4 P CCc1ccc(cc....
3 5L1T Kd = 115 uM 7PF C15 H18 O5 CC1(C[C@H]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GWM; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 GWM 1 1
2 4NP 0.527778 0.619048
3 88L 0.527778 0.931035
4 BPM 0.5 0.83871
5 HPS 0.470588 0.962963
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5GWE; Ligand: GWM; Similar sites found: 29
This union binding pocket(no: 1) in the query (biounit: 5gwe.bio3) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2C29 NAP 0.01536 0.42057 1.48368
2 4HA6 FAD 0.04834 0.40804 1.7284
3 4WHZ 3NL 0.03428 0.41782 1.81818
4 3Q9T FAY 0.03412 0.41104 1.97531
5 1NJJ ORX 0.02432 0.40036 1.97531
6 2Z5F A3P 0.01993 0.40307 3.02013
7 1TMO 2MD 0.04043 0.40707 3.20988
8 5T8U LPA 0.008485 0.41141 3.61111
9 2OHH FMN 0.01354 0.4164 4.45545
10 2GJ3 FAD 0.0147 0.40792 5
11 5HSA FAS 0.03914 0.41141 6.66667
12 5L9O GOP 0.008613 0.42306 7.46269
13 3F3E LEU 0.04065 0.40694 7.51445
14 3EYA TDP 0.02996 0.40162 7.90123
15 1ZGD NAP 0.03453 0.40223 9.61539
16 3MDV CL6 0.01729 0.4215 20.2469
17 2FDW D3G 0.005999 0.41363 20.4938
18 4J6C STR 0.005898 0.41398 36.5432
19 1RE9 DSO 0.01317 0.41997 40.7407
20 4L77 CNL 0.01057 0.40189 43.9698
21 2X5W K2B 0.005032 0.44131 44.4444
22 2Z3U CRR 0.004432 0.44982 45.1852
23 2XFH CL6 0.02478 0.40851 45.1852
24 4DNJ ANN 0.0001965 0.43697 46.1728
25 3A51 VDY 0.009091 0.41434 46.4198
26 3ABA FLI 0.002232 0.4666 46.6501
27 4B7S QLE 0.002645 0.45054 46.9136
28 2WH8 II2 0.006187 0.41299 47.6543
29 2WM4 VGJ 0.01075 0.41278 48.8889
Pocket No.: 2; Query (leader) PDB : 5GWE; Ligand: GWM; Similar sites found: 26
This union binding pocket(no: 2) in the query (biounit: 5gwe.bio4) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4EUE NAI 0.03108 0.40809 1.48148
2 5KOR GDP 0.01878 0.40436 1.48148
3 4H8N NDP 0.03489 0.40544 1.6129
4 5K53 STE 0.02207 0.40084 1.9084
5 3VC3 C6P 0.02303 0.40612 2.32558
6 3G58 988 0.01487 0.40581 2.88714
7 4C2X NHW 0.04256 0.40769 2.96296
8 1XON PIL 0.0327 0.40225 3.15186
9 1IYK MYA 0.02697 0.41022 3.31633
10 1D6S MET PLP 0.02246 0.40521 3.41615
11 2ZCQ B65 0.03956 0.412 3.45679
12 3GDN FAD 0.01637 0.43279 4.44444
13 2CVQ NDP 0.02331 0.41115 6.11621
14 4RC8 STE 0.02217 0.40398 6.30631
15 4L3L 5FI 0.02889 0.40629 6.90789
16 1FFU CDP 0.03417 0.41195 8.36237
17 2BO4 FLC 0.02827 0.40154 10.0756
18 5ECP ATP 0.0439 0.40696 10.3139
19 5ECP MET 0.04226 0.40696 10.3139
20 5ECP JAA 0.04226 0.40696 10.3139
21 3RNM FAD 0.04934 0.40755 12.069
22 5LWY OLA 0.01246 0.41148 15.126
23 4RQL SNE 0.01141 0.40032 15.3086
24 4NKW PLO 0.02021 0.40102 18.7654
25 2DYR PGV 0.04685 0.40267 21.1765
26 2DYS PGV 0.04554 0.40137 21.1765
Pocket No.: 3; Query (leader) PDB : 5GWE; Ligand: GWM; Similar sites found: 5
This union binding pocket(no: 3) in the query (biounit: 5gwe.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4PVD NDP 0.0321 0.40538 1.75439
2 4R1S NAP 0.03685 0.40218 2.37389
3 1SG4 CO8 0.0295 0.40733 2.69231
4 2DHC DCE 0.002336 0.40452 4.19355
5 3ZM6 2GN 0.03334 0.40182 4.19753
Pocket No.: 4; Query (leader) PDB : 5GWE; Ligand: GWM; Similar sites found: 6
This union binding pocket(no: 4) in the query (biounit: 5gwe.bio2) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2C29 DQH 0.03508 0.41568 1.48368
2 3H11 ALA ILE GLU THR ASA 0.007292 0.41459 3.32103
3 5G5G MCN 0.03823 0.40743 4.40252
4 3SXF BK5 0.038 0.40454 9.1358
5 4KM2 TOP 0.03712 0.41 11.1732
6 3UA1 08Y 0.02339 0.42354 18.7654
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