Receptor
PDB id Resolution Class Description Source Keywords
2VZM 1.85 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF THE NARBOMYCIN-BOUND PIKC D50N MUTANT STREPTOMYCES VENEZUELAE OXIDOREDUCTASE PIKC IRON HEME CYP107L1 MONOOXYGENASE ANTIBIOTIC BIOSYNTHESIS MACROLIDE MONOOXYGENASE METAL-BINDING CYTOCHROME P450
Ref.: ANALYSIS OF TRANSIENT AND CATALYTIC DESOSAMINE BINDING POCKETS IN CYTOCHROME P450 PIKC FROM STREPTOMYCES VENEZUELAE. J.BIOL.CHEM. V. 284 5723 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HEM A:1407;
B:1407;
Part of Protein;
Part of Protein;
none;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
NRB A:1408;
B:1408;
Valid;
Valid;
none;
none;
Kd = 171.9 uM
509.675 C28 H47 N O7 CC[C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4B7S 1.84 Å EC: 1.-.-.- PIKC D50N MUTANT BOUND TO THE 10-DML ANALOG WITH THE 3-(N,N- DIMETHYLAMINO)PROPANOATE ANCHORING GROUP STREPTOMYCES VENEZUELAE OXIDOREDUCTASE MONOOXYGENASE PIKROMYCIN BIOSYNTHESIS INHI
Ref.: DIRECTING GROUP-CONTROLLED REGIOSELECTIVITY IN AN E C-H BOND OXYGENATION. J.AM.CHEM.SOC. V. 136 4901 2014
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 280 families.
1 2WHW Kd = 218 uM 1D4 C21 H41 N O3 C[C@@H]1C[....
2 2C7X - NRB C28 H47 N O7 CC[C@@H]1[....
3 2C6H - PXI C25 H43 N O6 CC[C@@H]1[....
4 2CD8 - PXI C25 H43 N O6 CC[C@@H]1[....
5 2WI9 Kd = 309 uM 1D2 C20 H39 N O3 C[C@@H]1C[....
6 2VZM Kd = 171.9 uM NRB C28 H47 N O7 CC[C@@H]1[....
7 4B7S Kd = 81 uM QLE C22 H37 N O5 CC[C@@H]1[....
8 3ZK5 Kd = 118 uM Z18 C21 H35 N O5 CC[C@@H]1[....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 247 families.
1 2WHW Kd = 218 uM 1D4 C21 H41 N O3 C[C@@H]1C[....
2 2C7X - NRB C28 H47 N O7 CC[C@@H]1[....
3 2C6H - PXI C25 H43 N O6 CC[C@@H]1[....
4 2CD8 - PXI C25 H43 N O6 CC[C@@H]1[....
5 2WI9 Kd = 309 uM 1D2 C20 H39 N O3 C[C@@H]1C[....
6 2VZM Kd = 171.9 uM NRB C28 H47 N O7 CC[C@@H]1[....
7 4B7S Kd = 81 uM QLE C22 H37 N O5 CC[C@@H]1[....
8 3ZK5 Kd = 118 uM Z18 C21 H35 N O5 CC[C@@H]1[....
50% Homology Family (53)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 3A50 - VD3 C27 H44 O CC(C)CCC[C....
2 3A51 - VDY C27 H44 O2 C[C@H](CCC....
3 5FOI Kd = 1 nM MY8 C29 H49 N O6 CC[C@@H]1[....
4 4J6C - STR C21 H30 O2 CC(=O)[C@H....
5 4JBT - ASD C19 H26 O2 C[C@]12CCC....
6 4J6B - PLO C21 H32 O2 CC(=O)[C@H....
7 4J6D - TES C19 H28 O2 C[C@]12CC[....
8 4UBS Kd = 65 uM DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
9 5L1W Kd = 31 uM 7PF C15 H18 O5 CC1(C[C@H]....
10 5L1O Kd = 7.2 uM 7PF C15 H18 O5 CC1(C[C@H]....
11 5L1U Kd = 340 uM 7PF C15 H18 O5 CC1(C[C@H]....
12 5L1S Kd = 160 uM 7PF C15 H18 O5 CC1(C[C@H]....
13 5L1V Kd = 43 uM 7PF C15 H18 O5 CC1(C[C@H]....
14 5L1Q Kd = 170 uM 7DF C15 H20 O5 CC1(C[C@H]....
15 5L1P - 7PT C15 H16 O5 C[C@H]1[C@....
16 2NZ5 Kd = 10.5 uM 226 C10 H8 O5 c1c(cc(c2c....
17 3ABA - FLI C35 H58 O9 CCCCCC[C@@....
18 5IT1 - 2OH C15 H16 O2 CC(C)(c1cc....
19 2C7X - NRB C28 H47 N O7 CC[C@@H]1[....
20 2C6H - PXI C25 H43 N O6 CC[C@@H]1[....
21 2CD8 - PXI C25 H43 N O6 CC[C@@H]1[....
22 2WI9 Kd = 309 uM 1D2 C20 H39 N O3 C[C@@H]1C[....
23 2VZM Kd = 171.9 uM NRB C28 H47 N O7 CC[C@@H]1[....
24 4B7S Kd = 81 uM QLE C22 H37 N O5 CC[C@@H]1[....
25 3ZK5 Kd = 118 uM Z18 C21 H35 N O5 CC[C@@H]1[....
26 5X7E - 7ZU C28 H44 O3 C[C@H](/C=....
27 2ZBZ - VDX C27 H44 O3 C[C@H](CCC....
28 3CV9 - VDX C27 H44 O3 C[C@H](CCC....
29 2XBK Kd = 4 uM XBK C33 H47 N O12 C[C@@H]1CC....
30 1EUP - ASD C19 H26 O2 C[C@]12CCC....
31 1EGY - 9AP C14 H11 N c1ccc2c(c1....
32 1JIP - KTN C26 H28 Cl2 N4 O4 CC(=O)N1CC....
33 1Z8Q - DEB C21 H38 O6 CC[C@@H]1[....
34 1Z8P - DEB C21 H38 O6 CC[C@@H]1[....
35 1JIN - KTN C26 H28 Cl2 N4 O4 CC(=O)N1CC....
36 1JIO - DEB C21 H38 O6 CC[C@@H]1[....
37 1Z8O - DEB C21 H38 O6 CC[C@@H]1[....
38 1S1F - PIM C9 H8 N2 c1ccc(cc1)....
39 2D09 Kd = 7.3 uM FLV C10 H6 O5 c1c(cc(c2c....
40 1T93 - FLV C10 H6 O5 c1c(cc(c2c....
41 2D0E Kd = 43 uM NQ C10 H6 O3 c1ccc2c(c1....
42 1XQD Kd = 0.07 mM DND C21 H27 N6 O15 P2 c1cc(c[n+]....
43 5L92 Kd = 91 uM C0R C21 H30 O4 C[C@]12CCC....
44 5L91 Kd = 91 uM C0R C21 H30 O4 C[C@]12CCC....
45 5L94 Kd = 105 uM TES C19 H28 O2 C[C@]12CC[....
46 4AW3 - MYV C37 H61 N O12 CC[C@@H]1[....
47 2Y5N - MYV C37 H61 N O12 CC[C@@H]1[....
48 3ZSN - MIV C37 H61 N O11 CC[C@@H]1[....
49 2Y98 - MIV C37 H61 N O11 CC[C@@H]1[....
50 2Y5Z - ZM3 C36 H59 N O11 CC[C@@H]1[....
51 2YCA - ZM3 C36 H59 N O11 CC[C@@H]1[....
52 2Y46 - MIV C37 H61 N O11 CC[C@@H]1[....
53 3WVS - RRM C32 H48 O7 CCCC[C@H]1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NRB; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 NRB 1 1
2 PXI 0.804878 1
3 MY8 0.47619 0.918367
4 MIV 0.45082 0.90566
5 MVI 0.45 0.857143
6 Z18 0.447917 0.74
7 ZM3 0.442623 0.888889
8 QLE 0.434343 0.764706
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4B7S; Ligand: QLE; Similar sites found: 16
This union binding pocket(no: 1) in the query (biounit: 4b7s.bio2) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3G6M CFF 0.009389 0.42976 4.18719
2 3WCA FPS 0.007785 0.40031 7.94521
3 4NKW PLO 0.0007034 0.42478 16.9725
4 1N6B DMZ 0.0001381 0.44191 17.4312
5 4XRZ SI6 0.001117 0.43255 18.3486
6 2FDW D3G 0.0001498 0.51314 18.8073
7 5E58 CPZ 0.003232 0.46223 20.4128
8 3MDV CL6 0.001668 0.43563 20.4128
9 4RQL SNE 0.01987 0.41146 20.4128
10 5K7K 6RJ 0.00009935 0.47806 21.789
11 2HI4 BHF 0.001161 0.44383 23.8532
12 2X5W K2B 0.0005047 0.42593 35.7798
13 3LXI CAM 0.01708 0.41373 42.5178
14 5D3U TRP 0.01199 0.42206 46.8384
15 5GWE GWM 0.002645 0.45054 46.9136
16 5XJN 88L 0.0007812 0.46599 48.3945
Pocket No.: 2; Query (leader) PDB : 4B7S; Ligand: QLE; Similar sites found: 13
This union binding pocket(no: 2) in the query (biounit: 4b7s.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5KOD IAC 0.01562 0.40579 2.06422
2 2HFU MEV 0.03075 0.40926 2.10843
3 3W25 XYP XYP 0.02489 0.40454 2.67857
4 1WDN GLN 0.0273 0.40633 3.09735
5 2W5F XYP XYP XYP 0.04151 0.40066 4.58716
6 5KOH HCA 0.02681 0.41461 4.81651
7 5FQ0 FLC 0.01195 0.42827 7.01754
8 4Z28 BTN 0.01854 0.41102 8.20895
9 4UCC ZKW 0.0219 0.4102 12.4464
10 5EFW FMN 0.01284 0.40124 15
11 2CI0 1CM 0.01623 0.41008 18.3486
12 2XFH CL6 0.001418 0.41705 44.5255
13 4OQR 2UO 0.01921 0.40647 47.9358
Feedback