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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 1443 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 13 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 (46)
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 5GWE Kd = 62 uM GWM C7 H9 O4 P Cc1ccc(cc1....
5 4J6C - STR C21 H30 O2 CC(=O)[C@H....
6 4JBT - ASD C19 H26 O2 C[C@]12CCC....
7 4J6B - PLO C21 H32 O2 CC(=O)[C@H....
8 4J6D - TES C19 H28 O2 C[C@]12CC[....
9 5XJN - 88L C8 H11 O4 P CCc1ccc(cc....
10 4UBS Kd = 65 uM DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
11 5L1O Kd = 7.2 uM 7PF C15 H18 O5 CC1(C[C@H]....
12 5L1U Kd = 340 uM 7PF C15 H18 O5 CC1(C[C@H]....
13 5L1S Kd = 160 uM 7PF C15 H18 O5 CC1(C[C@H]....
14 5L1V Kd = 43 uM 7PF C15 H18 O5 CC1(C[C@H]....
15 5L1Q Kd = 170 uM 7DF C15 H20 O5 CC1(C[C@H]....
16 5L1P - 7PT C15 H16 O5 C[C@H]1[C@....
17 2NZ5 Kd = 10.5 uM 226 C10 H8 O5 c1c(cc(c2c....
18 5IT1 - 2OH C15 H16 O2 CC(C)(c1cc....
19 2WI9 Kd = 309 uM 1D2 C20 H39 N O3 C[C@@H]1C[....
20 2VZM Kd = 171.9 uM NRB C28 H47 N O7 CC[C@@H]1[....
21 4B7S Kd = 81 uM QLE C22 H37 N O5 CC[C@@H]1[....
22 3ZK5 Kd = 118 uM Z18 C21 H35 N O5 CC[C@@H]1[....
23 5X7E - 7ZU C28 H44 O3 C[C@H](/C=....
24 2ZBZ - VDX C27 H44 O3 C[C@H](CCC....
25 3CV9 - VDX C27 H44 O3 C[C@H](CCC....
26 2XBK Kd = 4 uM XBK C33 H47 N O12 C[C@@H]1CC....
27 1Z8Q - DEB C21 H38 O6 CC[C@@H]1[....
28 1Z8P - DEB C21 H38 O6 CC[C@@H]1[....
29 1JIN - KTN C26 H28 Cl2 N4 O4 CC(=O)N1CC....
30 1JIO - DEB C21 H38 O6 CC[C@@H]1[....
31 1Z8O - DEB C21 H38 O6 CC[C@@H]1[....
32 2D09 Kd = 7.3 uM FLV C10 H6 O5 c1c(cc(c2c....
33 1T93 - FLV C10 H6 O5 c1c(cc(c2c....
34 2D0E Kd = 43 uM NQ C10 H6 O3 c1ccc2c(c1....
35 1XQD Kd = 0.07 mM DND C21 H27 N6 O15 P2 c1cc(c[n+]....
36 6GK6 Kd = 2.1 uM MYR C14 H28 O2 CCCCCCCCCC....
37 5L91 Kd = 91 uM C0R C21 H30 O4 C[C@]12CCC....
38 5L94 Kd = 105 uM TES C19 H28 O2 C[C@]12CC[....
39 4AW3 - MYV C37 H61 N O12 CC[C@@H]1[....
40 2Y5N - MYV C37 H61 N O12 CC[C@@H]1[....
41 3ZSN - MIV C37 H61 N O11 CC[C@@H]1[....
42 2Y98 - MIV C37 H61 N O11 CC[C@@H]1[....
43 2Y5Z - ZM3 C36 H59 N O11 CC[C@@H]1[....
44 2YCA - ZM3 C36 H59 N O11 CC[C@@H]1[....
45 2Y46 - MIV C37 H61 N O11 CC[C@@H]1[....
46 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 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: 2nz5.bio1) has 4 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2NZ5; Ligand: 226; Similar sites found with APoc: 1
This union binding pocket(no: 2) in the query (biounit: 2nz5.bio1) has 5 residues
No: Leader PDB Ligand Sequence Similarity
1 1FHX 4IP 8.52713
Pocket No.: 3; Query (leader) PDB : 2NZ5; Ligand: 226; Similar sites found with APoc: 4
This union binding pocket(no: 3) in the query (biounit: 2nz5.bio1) has 5 residues
No: Leader PDB Ligand Sequence Similarity
1 2R2N KYN 3.1477
2 4JB1 NAP 5.58824
3 4JB1 FAD 5.58824
4 4YMX ARG 6.92308
Pocket No.: 4; Query (leader) PDB : 2NZ5; Ligand: 226; Similar sites found with APoc: 94
This union binding pocket(no: 4) in the query (biounit: 2nz5.bio1) has 7 residues
No: Leader PDB Ligand Sequence Similarity
1 3BK2 U5P 1.21065
2 1YNH SUO 1.45278
3 1HFU NAG NDG 1.69492
4 3VRY B43 1.69492
5 3AFH GSU 1.69492
6 3VTF UPG 1.93705
7 1SVK ALF GDP 1.983
8 4G1V FAD 2.00501
9 5XVG 8FX 2.04778
10 3ATY FMN 2.11082
11 4E1O PLP PVH 2.17918
12 3MGB GHP 3MY 3FG GHP GHP OMY 3FG 2.19436
13 4RPL 3UC 2.25564
14 4RPL FAD 2.25564
15 5ZM0 FAD 2.42131
16 1ZY7 IHP 2.48139
17 4U60 SIA GAL BGC NGA GAL 2.5
18 4U60 SIA GAL NGA 2.5
19 4U60 SIA 2.5
20 3JQQ FAD 2.53165
21 3JQQ A2P 2.53165
22 1N7G GDR 2.62467
23 1N7G NDP 2.62467
24 6AU6 GDP 2.65252
25 4CDN FO1 2.66344
26 2X2M X2M 2.86624
27 1QAN SAH 2.86885
28 3KRB NAP 2.90557
29 5A8Y VBM 3.21101
30 3Q2K HP7 3.24324
31 3CV7 C2U 3.38462
32 3CV7 NAP 3.38462
33 2JAR UMP 3.5
34 1YZQ GNP 3.52941
35 4G19 GSH 3.55731
36 2CND FAD 3.7037
37 1OJZ NAD 3.77358
38 5YW5 ADE 3.91061
39 6FA4 GNP 4.04624
40 4MFZ MFK 4.12979
41 5FRD COA 4.23077
42 3NTY 5P3 4.33437
43 3NTY NAP 4.33437
44 5T52 NGA 4.54545
45 4B4D FAD 4.58015
46 1Q3P GLU ALA GLN THR ARG LEU 4.58716
47 1MUU GDX 4.60048
48 2FFQ GSP 4.67836
49 3WYJ H78 4.74308
50 3H7U NAP 4.77612
51 2IO8 ADP 4.84262
52 1N62 FAD 4.84262
53 3NC9 TR3 4.84262
54 3CAQ NDP 5.21472
55 3SBD GNP 5.34759
56 1RE0 AFB 5.4878
57 4QAC KK3 5.52995
58 1KC7 PPR 5.56901
59 4HDO GNP 5.59006
60 1PVC ILE SER GLU VAL 5.64784
61 5Y6Q FAD 5.75758
62 2I0K FAD 5.81114
63 5O1I 9GH 5.93607
64 2A9W GA9 6.06061
65 1UNB PN1 6.10932
66 1UNB AKG 6.10932
67 3WCZ NAP 6.16883
68 2C5L GTP 6.35838
69 4K81 GTP 6.43275
70 3D91 REM 6.45161
71 2EIX FAD 6.58436
72 1NVV GNP 6.62651
73 1TLL NAP 6.77966
74 1F20 FAD 6.77966
75 2YIC TPP 6.77966
76 5O2T GSP 6.95187
77 2UZI GTP 7.01754
78 1EP2 FAD 7.27969
79 3DDC GNP 7.36196
80 1L6O SER LEU LYS LEU MET THR THR VAL 7.36842
81 1T90 NAD 7.99031
82 2GU8 796 8.01187
83 2E56 MYR 8.33333
84 6FCH PRP 8.42697
85 1FHW I5P 8.52713
86 1E96 GTP 8.86699
87 1A8P FAD 9.30233
88 4EDF UPG 9.4431
89 1VG8 GNP 9.66184
90 1VP5 NAP 10.0671
91 4D81 ADP 10.9541
92 5Z2M GTP 11.3636
93 3B82 NAD 14.4928
94 4GV8 DUP 23.0769
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