Receptor
PDB id Resolution Class Description Source Keywords
2Y98 1.65 Å NON-ENZYME: OTHER STRUCTURE OF THE MIXED-FUNCTION P450 MYCG IN COMPLEX WITH MYCINAMICIN IV IN P21212 SPACE GROUP MICROMONOSPORA GRISEORUBIDA OXIDOREDUCTASE MYCINAMICIN BIOSYNTHESIS
Ref.: SUBSTRATE RECOGNITION BY THE MULTIFUNCTIONAL CYTOCH P450 MYCG IN MYCINAMICIN HYDROXYLATION AND EPOXIDAT REACTIONS. J.BIOL.CHEM. V. 287 37880 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:1398;
Invalid;
none;
submit data
35.453 Cl [Cl-]
GOL A:1401;
A:1402;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
HEM A:450;
Part of Protein;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
MIV A:460;
Valid;
none;
submit data
695.88 C37 H61 N O11 CC[C@...
SO4 A:1399;
A:1400;
Invalid;
Invalid;
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
3ZSN 1.9 Å NON-ENZYME: OTHER STRUCTURE OF THE MIXED-FUNCTION P450 MYCG F286A MUTANT IN CO WITH MYCINAMICIN IV MICROMONOSPORA GRISEORUBIDA OXIDOREDUCTASE MYCINAMICIN BIOSYNTHESIS
Ref.: SUBSTRATE RECOGNITION BY THE MULTIFUNCTIONAL CYTOCH P450 MYCG IN MYCINAMICIN HYDROXYLATION AND EPOXIDAT REACTIONS. J.BIOL.CHEM. V. 287 37880 2012
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 4AW3 - MYV C37 H61 N O12 CC[C@@H]1[....
2 2Y5N - MYV C37 H61 N O12 CC[C@@H]1[....
3 3ZSN - MIV C37 H61 N O11 CC[C@@H]1[....
4 2Y98 - MIV C37 H61 N O11 CC[C@@H]1[....
5 2Y5Z - ZM3 C36 H59 N O11 CC[C@@H]1[....
6 2YCA - ZM3 C36 H59 N O11 CC[C@@H]1[....
7 2Y46 - MIV C37 H61 N O11 CC[C@@H]1[....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 4AW3 - MYV C37 H61 N O12 CC[C@@H]1[....
2 2Y5N - MYV C37 H61 N O12 CC[C@@H]1[....
3 3ZSN - MIV C37 H61 N O11 CC[C@@H]1[....
4 2Y98 - MIV C37 H61 N O11 CC[C@@H]1[....
5 2Y5Z - ZM3 C36 H59 N O11 CC[C@@H]1[....
6 2YCA - ZM3 C36 H59 N O11 CC[C@@H]1[....
7 2Y46 - MIV C37 H61 N O11 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: MIV; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 MIV 1 1
2 ZM3 0.861111 0.981481
3 MVI 0.825688 0.946429
4 MYV 0.645161 0.946429
5 MY8 0.512605 0.867925
6 NRB 0.45082 0.90566
7 PXI 0.441667 0.90566
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3ZSN; Ligand: MIV; Similar sites found: 1
This union binding pocket(no: 1) in the query (biounit: 3zsn.bio2) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2WZF BGC 0.02566 0.40356 2.15827
Pocket No.: 2; Query (leader) PDB : 3ZSN; Ligand: MIV; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3zsn.bio3) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3ZSN; Ligand: MIV; Similar sites found: 11
This union binding pocket(no: 3) in the query (biounit: 3zsn.bio1) has 31 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1P7T PYR 0.008373 0.44289 1.91847
2 1D8C GLV 0.00568 0.43546 1.91847
3 3NOJ PYR 0.023 0.42294 2.10084
4 5FJJ MAN 0.02177 0.43677 2.8777
5 3CV2 OXL 0.03351 0.40975 2.8777
6 5E5U MLI 0.02467 0.40669 4.0201
7 3FIU POP 0.04945 0.40182 4.81928
8 5JSQ 6MS 0.02058 0.40748 5.7554
9 3JUC PCA 0.03768 0.41154 16.3399
10 2FDW D3G 0.007491 0.43801 19.4245
11 4RQL SNE 0.03056 0.4062 28.5372
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