Receptor
PDB id Resolution Class Description Source Keywords
5FOI 2.21 Å EC: 1.14.-.- CRYSTAL STRUCTURE OF MYCINAMICIN VIII C21 METHYL HYDROXYLASE FROM MICROMONOSPORA GRISEORUBIDA BOUND TO MYCINAMICIN VIII MICROMONOSPORA GRISEORUBIDA OXIDOREDUCTASE
Ref.: BIOCHEMICAL AND STRUCTURAL CHARACTERIZATION OF MYCC VERSATILE P450 BIOCATALYST FROM THE MYCINAMICIN BIOSYNTHETIC PATHWAY. ACS CHEM.BIOL. V. 11 2642 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:1389;
A:1390;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
MY8 A:414;
B:414;
Valid;
Valid;
none;
none;
Kd = 1 nM
507.702 C29 H49 N O6 CC[C@...
SPD A:1391;
A:1393;
A:1392;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
145.246 C7 H19 N3 C(CCN...
HEM B:413;
A:413;
Part of Protein;
Part of Protein;
none;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5FOI 2.21 Å EC: 1.14.-.- CRYSTAL STRUCTURE OF MYCINAMICIN VIII C21 METHYL HYDROXYLASE FROM MICROMONOSPORA GRISEORUBIDA BOUND TO MYCINAMICIN VIII MICROMONOSPORA GRISEORUBIDA OXIDOREDUCTASE
Ref.: BIOCHEMICAL AND STRUCTURAL CHARACTERIZATION OF MYCC VERSATILE P450 BIOCATALYST FROM THE MYCINAMICIN BIOSYNTHETIC PATHWAY. ACS CHEM.BIOL. V. 11 2642 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 5FOI Kd = 1 nM MY8 C29 H49 N O6 CC[C@@H]1[....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 5FOI Kd = 1 nM MY8 C29 H49 N O6 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: MY8; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 MY8 1 1
2 MVI 0.525862 0.821429
3 ZM3 0.516949 0.851852
4 MIV 0.512605 0.867925
5 PXI 0.49505 0.918367
6 NRB 0.47619 0.918367
7 MYV 0.444444 0.821429
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5FOI; Ligand: MY8; Similar sites found: 9
This union binding pocket(no: 1) in the query (biounit: 5foi.bio2) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4REP FAD 0.0142 0.40295 1.47059
2 5HSA FAS 0.01779 0.40045 1.96078
3 1B4N GUA 0.005561 0.44157 3.43137
4 4OYA 1VE 0.01674 0.41516 4.41176
5 5ECP ATP 0.01812 0.40099 4.93274
6 4XRZ SI6 0.0002534 0.45103 16.1765
7 4NKW PLO 0.001596 0.40933 17.1569
8 2YOO K2B 0.002764 0.42317 38.8206
9 5D3U TRP 0.01272 0.42073 42.8922
Pocket No.: 2; Query (leader) PDB : 5FOI; Ligand: MY8; Similar sites found: 3
This union binding pocket(no: 2) in the query (biounit: 5foi.bio1) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5K7K 6RJ 0.0046 0.40541 19.6078
2 1RE9 DSO 0.002062 0.41971 38.7255
3 5XJN 88L 0.0002554 0.41125 44.8529
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