Receptor
PDB id Resolution Class Description Source Keywords
3ABA 1.8 Å EC: 1.14.13.- CRYSTAL STRUCTURE OF CYP105P1 IN COMPLEX WITH FILIPIN I STREPTOMYCES AVERMITILIS P450 OXIDOREDUCTASE HEME MONOOXYGENASE MACROLIDE FILIPIMETAL-BINDING OXIDOREDUCTASE-ANTIBIOTIC COMPLEX
Ref.: REGIO- AND STEREOSPECIFICITY OF FILIPIN HYDROXYLATI REVEALED BY CRYSTAL STRUCTURES OF CYTOCHROME P450 1 105D6 FROM STREPTOMYCES AVERMITILIS J.BIOL.CHEM. V. 285 16844 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FLI A:404;
Valid;
none;
submit data
622.83 C35 H58 O9 CCCCC...
HEM A:1408;
Part of Protein;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
SO4 A:405;
A:406;
A:407;
Invalid;
Invalid;
Invalid;
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
3ABA 1.8 Å EC: 1.14.13.- CRYSTAL STRUCTURE OF CYP105P1 IN COMPLEX WITH FILIPIN I STREPTOMYCES AVERMITILIS P450 OXIDOREDUCTASE HEME MONOOXYGENASE MACROLIDE FILIPIMETAL-BINDING OXIDOREDUCTASE-ANTIBIOTIC COMPLEX
Ref.: REGIO- AND STEREOSPECIFICITY OF FILIPIN HYDROXYLATI REVEALED BY CRYSTAL STRUCTURES OF CYTOCHROME P450 1 105D6 FROM STREPTOMYCES AVERMITILIS J.BIOL.CHEM. V. 285 16844 2010
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 3ABA - FLI C35 H58 O9 CCCCCC[C@@....
2 5IT1 - 2OH C15 H16 O2 CC(C)(c1cc....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 3ABA - FLI C35 H58 O9 CCCCCC[C@@....
2 5IT1 - 2OH C15 H16 O2 CC(C)(c1cc....
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: FLI; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 FLI 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3ABA; Ligand: FLI; Similar sites found: 19
This union binding pocket(no: 1) in the query (biounit: 3aba.bio1) has 32 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4BS0 6NT 0.009538 0.43382 1.88679
2 2OBM ADP 0.04728 0.40445 2.01729
3 1MRH FMC 0.03889 0.4057 2.6616
4 5AHS COA 0.01369 0.41378 2.74314
5 3MAN BMA BMA MAN 0.02645 0.41568 2.98013
6 1M2Z BOG 0.0004797 0.5308 3.50195
7 5LX9 OLB 0.009829 0.42078 3.58306
8 3B6C SDN 0.02844 0.41306 4.70085
9 2X1L MET 0.01642 0.42344 5.21092
10 1NQ7 HIS LYS ILE LEU HIS ARG LEU LEU GLN GLU 0.01761 0.41992 9.42623
11 4RW3 SHV 0.01348 0.41358 13.245
12 4NKW PLO 0.0002304 0.40188 21.8362
13 2FDW D3G 0.003711 0.45514 28.0397
14 4XRZ SI6 0.0001052 0.41761 33.2506
15 2YOO K2B 0.002429 0.43792 41.2776
16 5D3U TRP 0.002996 0.46533 41.6873
17 2X5W K2B 0.0002699 0.4244 46.1538
18 5XJN 88L 0.0001106 0.52107 46.6501
19 5GWE GWM 0.002232 0.4666 46.6501
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