Receptor
PDB id Resolution Class Description Source Keywords
5L91 2.2 Å EC: 1.14.14.- THE 2.2 A CRYSTAL STRUCTURE OF CYP109E1 FROM BACILLUS MEGATE WITH FOUR CORTICOSTERONE MOLECULES BACILLUS MEGATERIUM (STRAIN DSM 319) BACILLUS BACTERIAL PROTEINS BINDING SITES CATALYSIS CORTICOSTERONE CYTOCHROME P-450 ENZYME SYSTEM CYTOCHROME HYDROXYLATION ESCHERICHIA COLI HEME LIGANDS MOLECULAR SOXIDATION-REDUCTION OXYGEN PROTEIN PROTEIN STRUCTURE SESTEROIDS SUBSTRATE SPECIFICITY OXIDOREDUCTASE
Ref.: STRUCTURAL BASIS OF STEROID BINDING AND OXIDATION B CYTOCHROME P450 CYP109E1 FROM BACILLUS MEGATERIUM. FEBS J. V. 283 4128 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
C0R A:505;
B:505;
B:503;
B:502;
B:504;
A:504;
A:503;
A:502;
 Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
none;
none;
none;
none;
 Kd = 91 uM
346.461 C21 H30 O4 C[C@]...
HEM A:501;
B:501;
 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
5L92 2.1 Å EC: 1.14.14.- THE 2.1 A CRYSTAL STRUCTURE OF CYP109E1 FROM BACILLUS MEGATE COMPLEX WITH CORTICOSTERONE BACILLUS MEGATERIUM (STRAIN DSM 319) BACILLUS BACTERIAL PROTEINS BINDING SITES CATALYSIS CORTICOSTERONE CYTOCHROME P-450 ENZYME SYSTEM CYTOCHROME HYDROXYLATION ESCHERICHIA COLI HEME LIGANDS MOLECULAR SOXIDATION-REDUCTION OXYGEN PROTEIN PROTEIN STRUCTURE SESTEROIDS SUBSTRATE SPECIFICITY OXIDOREDUCTASE
Ref.: STRUCTURAL BASIS OF STEROID BINDING AND OXIDATION B CYTOCHROME P450 CYP109E1 FROM BACILLUS MEGATERIUM. FEBS J. V. 283 4128 2016
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5L92 Kd = 91 uM C0R C21 H30 O4 C[C@]12CCC....
2 5L91 Kd = 91 uM C0R C21 H30 O4 C[C@]12CCC....
3 5L94 Kd = 105 uM TES C19 H28 O2 C[C@]12CC[....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5L92 Kd = 91 uM C0R C21 H30 O4 C[C@]12CCC....
2 5L91 Kd = 91 uM C0R C21 H30 O4 C[C@]12CCC....
3 5L94 Kd = 105 uM TES C19 H28 O2 C[C@]12CC[....
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: C0R; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 C0R 1 1
2 AS4 0.647059 0.97619
3 1CA 0.552941 0.952381
4 HCY 0.551724 0.933333
5 STR 0.411111 0.738095
Similar Ligands (3D)
Ligand no: 1; Ligand: C0R; Similar ligands found: 32
No: Ligand Similarity coefficient
1 TUA 0.9684
2 PDN 0.9657
3 PLO 0.9632
4 ZK5 0.9619
5 DEX 0.9561
6 3G6 0.9439
7 TUV 0.9338
8 CI2 0.9316
9 FIT 0.9137
10 TES 0.9122
11 DHT 0.9102
12 ASD 0.9091
13 1N7 0.9072
14 30Q 0.9028
15 ANB 0.9009
16 AOM 0.8988
17 AND 0.8988
18 ANO 0.8970
19 5SD 0.8947
20 AOX 0.8917
21 AOI 0.8899
22 BDT 0.8823
23 TUS 0.8816
24 FFA 0.8764
25 R18 0.8757
26 3T5 0.8756
27 ESR 0.8644
28 DTC 0.8619
29 SAU 0.8606
30 TH2 0.8591
31 AON 0.8551
32 NQ8 0.8528
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5L92; Ligand: MLA; 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: 5l92.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5L92; Ligand: C0R; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5l92.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
1 3A51 VDY 50
2 3A51 VDY 50
3 3A51 VDY 50
4 3A51 VDY 50
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