Receptor
PDB id Resolution Class Description Source Keywords
1Z8Q 2 Å EC: 1.-.-.- FERROUS DIOXYGEN COMPLEX OF THE A245T 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 280 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 247 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 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: DEB; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 DEB 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1Z8O; Ligand: DEB; Similar sites found: 21
This union binding pocket(no: 1) in the query (biounit: 1z8o.bio1) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4F5Z BEZ 0.01326 0.42571 1.67224
2 3ZGJ RMN 0.02853 0.40405 2.15633
3 5CKS 52L 0.006914 0.42688 2.5641
4 4Q9M 2ZW 0.00666 0.40935 3.25203
5 3OGN 3OG 0.01137 0.40551 4.83871
6 4RJD TFP 0.0246 0.41152 6.06061
7 2Z77 NCA 0.02054 0.41568 7.91367
8 2HI4 BHF 0.001094 0.45189 8.91089
9 3P13 RIP 0.04083 0.40181 9.72222
10 1TUV VK3 0.04124 0.40597 11.4035
11 5UNJ RJW 0.007152 0.41832 16.3265
12 4RQL SNE 0.005283 0.44172 20.0495
13 4XRZ SI6 0.0003053 0.46356 21.2871
14 3MDV CL6 0.00208 0.41905 21.2871
15 2FDW D3G 0.003208 0.45281 22.0297
16 4NKW PLO 0.0001541 0.42435 24.5049
17 1ZOA 140 0.003416 0.41407 28.2178
18 3LXI CAM 0.0006776 0.49688 32.4257
19 5XJN 88L 0.01403 0.41185 46.5347
20 5D3U TRP 0.009799 0.43265 46.7822
21 2XFH CL6 0.001654 0.4118 48.2673
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