Receptor
PDB id Resolution Class Description Source Keywords
1Z8O 1.7 Å EC: 1.-.-.- FERROUS DIOXYGEN COMPLEX OF THE WILD-TYPE CYTOCHROME P450ERYF SACCHAROPOLYSPORA ERYTHRAEA HEME CYP P450 ERYTHROMYCIN OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURES OF THE FERROUS DIOXYGEN COMPLEX OF WILD-TYPE CYTOCHROME P450ERYF AND ITS MUTANTS, A245S AND A245T: INVESTIGATION OF THE PROTON TRANSFER SYSTEM IN P450ERYF. J.BIOL.CHEM. V. 280 22102 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DEB A:420;
Valid;
none;
submit data
386.523 C21 H38 O6 CC[C@...
HEM A:410;
Part of Protein;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
OXY A:417;
Invalid;
none;
submit data
31.999 O2 O=O
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1Z8O 1.7 Å EC: 1.-.-.- FERROUS DIOXYGEN COMPLEX OF THE WILD-TYPE CYTOCHROME P450ERYF SACCHAROPOLYSPORA ERYTHRAEA HEME CYP P450 ERYTHROMYCIN OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURES OF THE FERROUS DIOXYGEN COMPLEX OF WILD-TYPE CYTOCHROME P450ERYF AND ITS MUTANTS, A245S AND A245T: INVESTIGATION OF THE PROTON TRANSFER SYSTEM IN P450ERYF. J.BIOL.CHEM. V. 280 22102 2005
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 383 families.
1 1EUP - ASD C19 H26 O2 C[C@]12CCC....
2 1EGY - 9AP C14 H11 N c1ccc2c(c1....
3 1JIP - KTN C26 H28 Cl2 N4 O4 CC(=O)N1CC....
4 1Z8Q - DEB C21 H38 O6 CC[C@@H]1[....
5 1Z8P - DEB C21 H38 O6 CC[C@@H]1[....
6 1JIN - KTN C26 H28 Cl2 N4 O4 CC(=O)N1CC....
7 1JIO - DEB C21 H38 O6 CC[C@@H]1[....
8 1Z8O - DEB C21 H38 O6 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 337 families.
1 1EUP - ASD C19 H26 O2 C[C@]12CCC....
2 1EGY - 9AP C14 H11 N c1ccc2c(c1....
3 1JIP - KTN C26 H28 Cl2 N4 O4 CC(=O)N1CC....
4 1Z8Q - DEB C21 H38 O6 CC[C@@H]1[....
5 1Z8P - DEB C21 H38 O6 CC[C@@H]1[....
6 1JIN - KTN C26 H28 Cl2 N4 O4 CC(=O)N1CC....
7 1JIO - DEB C21 H38 O6 CC[C@@H]1[....
8 1Z8O - DEB C21 H38 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 14 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 5GWE Kd = 62 uM GWM C7 H9 O4 P Cc1ccc(cc1....
5 5XJN - 88L C8 H11 O4 P CCc1ccc(cc....
6 4OQR Kd = 29.3 uM 2UO C23 H34 O5 CC[C@H](C)....
7 4UBS Kd = 65 uM DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
8 5L1O Kd = 7.2 uM 7PF C15 H18 O5 CC1(C[C@H]....
9 5L1U Kd = 340 uM 7PF C15 H18 O5 CC1(C[C@H]....
10 5L1S Kd = 160 uM 7PF C15 H18 O5 CC1(C[C@H]....
11 5L1V Kd = 43 uM 7PF C15 H18 O5 CC1(C[C@H]....
12 5L1Q Kd = 170 uM 7DF C15 H20 O5 CC1(C[C@H]....
13 5L1P - 7PT C15 H16 O5 C[C@H]1[C@....
14 2NZ5 Kd = 10.5 uM 226 C10 H8 O5 c1c(cc(c2c....
15 5IT1 - 2OH C15 H16 O2 CC(C)(c1cc....
16 2WI9 Kd = 309 uM 1D2 C20 H39 N O3 C[C@@H]1C[....
17 2VZM Kd = 171.9 uM NRB C28 H47 N O7 CC[C@@H]1[....
18 4B7S Kd = 81 uM QLE C22 H37 N O5 CC[C@@H]1[....
19 3ZK5 Kd = 118 uM Z18 C21 H35 N O5 CC[C@@H]1[....
20 5X7E - 7ZU C28 H44 O3 C[C@H](/C=....
21 2ZBZ - VDX C27 H44 O3 C[C@H](CCC....
22 3CV9 - VDX C27 H44 O3 C[C@H](CCC....
23 2XBK Kd = 4 uM XBK C33 H47 N O12 C[C@@H]1CC....
24 6ZI7 - QR8 C20 H36 O6 C[C@H]1C[C....
25 6ZHZ - QR8 C20 H36 O6 C[C@H]1C[C....
26 6ZI3 - DEB C21 H38 O6 CC[C@@H]1[....
27 6M4P - F4O C40 H53 N O14 Cc1c2c(c3c....
28 1Z8Q - DEB C21 H38 O6 CC[C@@H]1[....
29 1Z8P - DEB C21 H38 O6 CC[C@@H]1[....
30 1JIN - KTN C26 H28 Cl2 N4 O4 CC(=O)N1CC....
31 1JIO - DEB C21 H38 O6 CC[C@@H]1[....
32 1Z8O - DEB C21 H38 O6 CC[C@@H]1[....
33 1S1F - PIM C9 H8 N2 c1ccc(cc1)....
34 2D09 Kd = 7.3 uM FLV C10 H6 O5 c1c(cc(c2c....
35 1T93 - FLV C10 H6 O5 c1c(cc(c2c....
36 2D0E Kd = 43 uM NQ C10 H6 O3 c1ccc2c(c1....
37 1XQD Kd = 0.07 mM DND C21 H27 N6 O15 P2 c1cc(c[n+]....
38 6GK6 Kd = 2.1 uM MYR C14 H28 O2 CCCCCCCCCC....
39 5L91 Kd = 91 uM C0R C21 H30 O4 C[C@]12CCC....
40 5L94 Kd = 105 uM TES C19 H28 O2 C[C@]12CC[....
41 4AW3 - MYV C37 H61 N O12 CC[C@@H]1[....
42 2Y5N - MYV C37 H61 N O12 CC[C@@H]1[....
43 3ZSN - MIV C37 H61 N O11 CC[C@@H]1[....
44 2Y98 - MIV C37 H61 N O11 CC[C@@H]1[....
45 2Y5Z - ZM3 C36 H59 N O11 CC[C@@H]1[....
46 2YCA - ZM3 C36 H59 N O11 CC[C@@H]1[....
47 2Y46 - MIV C37 H61 N O11 CC[C@@H]1[....
48 3WVS - RRM C32 H48 O7 CCCC[C@H]1....
49 6TO2 Kd = 20 nM NQ8 C19 H30 O C[C@@]12CC....
50 4J6C - STR C21 H30 O2 CC(=O)[C@H....
51 4JBT - ASD C19 H26 O2 C[C@]12CCC....
52 4J6B - PLO C21 H32 O2 CC(=O)[C@H....
53 4J6D - TES C19 H28 O2 C[C@]12CC[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: DEB; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 DEB 1 1
2 QR8 0.633333 0.833333
Similar Ligands (3D)
Ligand no: 1; Ligand: DEB; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1Z8O; Ligand: DEB; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1z8o.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
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