Receptor
PDB id Resolution Class Description Source Keywords
2NZ5 2.35 Å NON-ENZYME: OTHER STRUCTURE AND FUNCTION STUDIES OF CYTOCHROME P450 158A1 FROM STREPTOMYCES COELICOLOR A3(2) STREPTOMYCES COELICOLOR STREPTOMYCES; CYTOCHROME P450 OXIDOREDUCTASE; CYP158A1; FLAVC COUPLING ACTIVITY OXIDOREDUCTASE
Ref.: DIFFERENT BINDING MODES OF TWO FLAVIOLIN SUBSTRATE IN CYTOCHROME P450 158A1 (CYP158A1) COMPARED TO CYP BIOCHEMISTRY V. 46 8725 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
226 A:431;
A:432;
B:431;
B:432;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Kd = 10.5 uM
208.168 C10 H8 O5 c1c(c...
HEM A:430;
B:430;
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
2NZ5 2.35 Å NON-ENZYME: OTHER STRUCTURE AND FUNCTION STUDIES OF CYTOCHROME P450 158A1 FROM STREPTOMYCES COELICOLOR A3(2) STREPTOMYCES COELICOLOR STREPTOMYCES; CYTOCHROME P450 OXIDOREDUCTASE; CYP158A1; FLAVC COUPLING ACTIVITY OXIDOREDUCTASE
Ref.: DIFFERENT BINDING MODES OF TWO FLAVIOLIN SUBSTRATE IN CYTOCHROME P450 158A1 (CYP158A1) COMPARED TO CYP BIOCHEMISTRY V. 46 8725 2007
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 2NZ5 Kd = 10.5 uM 226 C10 H8 O5 c1c(cc(c2c....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 2NZ5 Kd = 10.5 uM 226 C10 H8 O5 c1c(cc(c2c....
2 1S1F - PIM C9 H8 N2 c1ccc(cc1)....
3 2D09 Kd = 7.3 uM FLV C10 H6 O5 c1c(cc(c2c....
4 1T93 - FLV C10 H6 O5 c1c(cc(c2c....
5 2D0E Kd = 43 uM NQ C10 H6 O3 c1ccc2c(c1....
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: 226; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 226 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2NZ5; Ligand: 226; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2nz5.bio1) has 4 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2NZ5; Ligand: 226; 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: 2nz5.bio1) has 5 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2NZ5; Ligand: 226; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 2nz5.bio1) has 5 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2NZ5; Ligand: 226; Similar sites found: 57
This union binding pocket(no: 4) in the query (biounit: 2nz5.bio1) has 7 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3BK2 U5P 0.004504 0.40844 1.21065
2 1YNH SUO 0.02582 0.40963 1.45278
3 1HFU NAG NDG 0.004112 0.42153 1.69492
4 3AFH GSU 0.01238 0.4 1.69492
5 3VTF UPG 0.01752 0.4115 1.93705
6 1SVK ALF GDP 0.01985 0.42665 1.983
7 3ATY FMN 0.0329 0.4043 2.11082
8 4E1O PLP PVH 0.00724 0.46621 2.17918
9 3MGB GHP 3MY 3FG GHP GHP OMY 3FG 0.0221 0.42287 2.19436
10 4RPL FAD 0.007642 0.41218 2.25564
11 1NUS NMN 0.02384 0.41682 2.38095
12 1NUS APC 0.02125 0.41682 2.38095
13 3JQQ FAD 0.005565 0.427 2.53165
14 3JQQ A2P 0.005793 0.41938 2.53165
15 1N7G NDP 0.0125 0.42055 2.62467
16 1QAN SAH 0.007063 0.42125 2.86885
17 3KRB NAP 0.005473 0.40513 2.90557
18 5A8Y VBM 0.004054 0.46659 3.21101
19 3Q2K HP7 0.01141 0.42798 3.24324
20 3CV7 C2U 0.01097 0.41421 3.38462
21 3CV7 NAP 0.0106 0.41421 3.38462
22 2JAR UMP 0.002824 0.43037 3.5
23 1YZQ GNP 0.008885 0.40018 3.52941
24 4G19 GSH 0.008004 0.42036 3.55731
25 1OJZ NAD 0.007405 0.46287 3.77358
26 4MFZ MFK 0.0284 0.42139 4.12979
27 3NTY NAP 0.02349 0.41242 4.33437
28 3NTY 5P3 0.02422 0.41242 4.33437
29 5T52 NGA 0.02939 0.40725 4.54545
30 2FFQ GSP 0.003487 0.44381 4.67836
31 3WYJ H78 0.01376 0.44012 4.74308
32 3H7U NAP 0.006318 0.42741 4.77612
33 2IO8 ADP 0.001492 0.48442 4.84262
34 1N62 FAD 0.002724 0.45126 4.84262
35 1RE0 AFB 0.003424 0.44145 5.4878
36 4HDO GNP 0.01314 0.41081 5.59006
37 1PVC ILE SER GLU VAL 0.01699 0.40085 5.64784
38 3WCZ NAP 0.002674 0.47585 6.16883
39 2C5L GTP 0.006384 0.43476 6.35838
40 4K81 GTP 0.003705 0.4179 6.43275
41 3D91 REM 0.0285 0.42083 6.45161
42 1NVU GTP 0.006894 0.44466 6.62651
43 1NVV GNP 0.0136 0.41855 6.62651
44 1TLL NAP 0.006636 0.41321 6.77966
45 1F20 FAD 0.006806 0.40232 6.77966
46 2UZI GTP 0.004512 0.46789 7.01754
47 3DDC GNP 0.01368 0.40811 7.36196
48 1L6O SER LEU LYS LEU MET THR THR VAL 0.001543 0.4646 7.36842
49 2GU8 796 0.02691 0.43808 8.01187
50 2E56 MYR 0.01443 0.4315 8.33333
51 1FHW I5P 0.009603 0.40706 8.52713
52 1E96 GTP 0.0103 0.42223 8.86699
53 1A8P FAD 0.00548 0.40564 9.30233
54 1VG8 GNP 0.003437 0.42311 9.66184
55 1VP5 NAP 0.008523 0.40358 10.0671
56 2I0D MUT 0.01386 0.43187 10.101
57 4D81 ADP 0.03613 0.40096 10.9541
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