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Receptor
PDB id Resolution Class Description Source Keywords
2Z9C 2.3 Å EC: 1.7.1.6 THE CRYSTAL STRUCTURE OF AZOR (AZOREDUCTASE) FROM ESCHERICHI AZOR IN COMPLEX WITH DICOUMAROL ESCHERICHIA COLI AZOREDUCTASE FLAVOPROTEIN FMN NAD OXIDOREDUCTASE
Ref.: EXPANSION OF SUBSTRATE SPECIFICITY AND CATALYTIC ME OF AZOREDUCTASE BY X-RAY CRYSTALLOGRAPHY AND SITE-D MUTAGENESIS J.BIOL.CHEM. V. 283 13889 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DTC A:202;
Valid;
none;
submit data
336.295 C19 H12 O6 c1ccc...
FMN A:201;
Valid;
none;
submit data
456.344 C17 H21 N4 O9 P Cc1cc...
GOL A:203;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2Z9C 2.3 Å EC: 1.7.1.6 THE CRYSTAL STRUCTURE OF AZOR (AZOREDUCTASE) FROM ESCHERICHI AZOR IN COMPLEX WITH DICOUMAROL ESCHERICHIA COLI AZOREDUCTASE FLAVOPROTEIN FMN NAD OXIDOREDUCTASE
Ref.: EXPANSION OF SUBSTRATE SPECIFICITY AND CATALYTIC ME OF AZOREDUCTASE BY X-RAY CRYSTALLOGRAPHY AND SITE-D MUTAGENESIS J.BIOL.CHEM. V. 283 13889 2008
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2Z9C - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 2Z9D - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 2D5I - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 2Z98 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
5 1V4B - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
6 2Z9B - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1T5B - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 2Z9C - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 2Z9D - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 2D5I - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
5 2Z98 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
6 1V4B - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
7 2Z9B - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
50% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4C0W - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 4C0X - AQN C14 H8 O5 S c1ccc2c(c1....
3 4C14 - FD5 C42 H54 N9 O21 P S4 Cc1cc2c(cc....
4 1T5B - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
5 2Z9C - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
6 2Z9D - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
7 2D5I - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
8 2Z98 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
9 1V4B - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
10 2Z9B - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
11 3KEG - MRE C15 H15 N3 O2 CN(C)c1ccc....
12 3LT5 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
13 4N9Q - UQ1 C14 H18 O4 CC1=C(C(=O....
14 2V9C - MRE C15 H15 N3 O2 CN(C)c1ccc....
15 4N65 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
16 3R6W - NFZ C6 H6 N4 O4 c1cc(oc1C=....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DTC; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 DTC 1 1
Ligand no: 2; Ligand: FMN; Similar ligands found: 15
No: Ligand ECFP6 Tc MDL keys Tc
1 FMN 1 1
2 RBF 0.75641 0.876712
3 RS3 0.571429 0.831169
4 FAD 0.543307 0.876543
5 FAS 0.543307 0.876543
6 FAE 0.539062 0.865854
7 LFN 0.475 0.643836
8 C3F 0.473684 0.74359
9 CF4 0.463918 0.734177
10 FAY 0.446043 0.864198
11 FNR 0.444444 0.909091
12 RFL 0.442857 0.845238
13 4LS 0.411215 0.875
14 1VY 0.406593 0.769231
15 DLZ 0.404494 0.782051
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2Z9C; Ligand: DTC; Similar sites found with APoc: 143
This union binding pocket(no: 1) in the query (biounit: 2z9c.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
1 1NU4 MLA None
2 4OWK NGA None
3 5AIP 4HP None
4 1G8S MET None
5 5TDC NMM ILE PHE SER None
6 3LN9 FLC None
7 4YEF 4CQ None
8 1XXA ARG None
9 2GZM DGL None
10 6HKE LMR 1
11 4YQE FMN 1.52284
12 4YQE PLQ 1.52284
13 1E5D FMN 2
14 4GK9 MAN BMA MAN MAN MAN 2
15 5XK9 DMA 2
16 3B0P FMN 2
17 4HEQ FMN 2.05479
18 4YEE 4CQ 2.22222
19 3AKI AH8 2.5
20 3PDB OAA 2.5
21 3TW1 AHN 2.5
22 5LJI FMN 2.7027
23 5K9B FMN 2.77778
24 1TZJ A3B 3
25 1EI6 PPF 3
26 4LTN FMN 3.04569
27 4LTN NAI 3.04569
28 2FKA BEF 3.10078
29 2QX0 PH2 3.14465
30 6GAQ FMN 3.24675
31 2FCR FMN 3.46821
32 1QRD FAD 3.5
33 1B74 DGN 3.5
34 1QRD DQN 3.5
35 3NIP 16D 3.5
36 3FJG 3PG 3.5
37 5CGE 51F 3.5
38 2F6U CIT 3.5
39 5G48 1FL 3.5
40 5LNE A2G GAL 3.65854
41 5HWV MBN 3.84615
42 2OHH FMN 4
43 3VPD CIT 4
44 3ITJ CIT 4
45 1KZL CRM 4
46 2QHV OC9 4
47 1MOQ GLP 4
48 1D6Z HY1 4
49 1F20 NAP 4
50 3QDV A2G 4.1958
51 3QDW A2G 4.1958
52 3QDY A2G GAL 4.1958
53 3QDT A2G GAL 4.1958
54 3QDX A2G GAL 4.1958
55 4D62 SIA 4.27807
56 4OXX FMN 4.32099
57 2WC1 FMN 4.3956
58 3FJO FMN 4.5
59 5FA6 FMN 4.5
60 5FA6 NAP 4.5
61 5FA6 FAD 4.5
62 3KAP FMN 4.7619
63 4H2D FMN 4.84848
64 2OFD NGA 4.92958
65 1WD4 AHR 5
66 5GXU FMN 5
67 1T10 F6P 5
68 1X9I G6Q 5
69 6A6A DAL 5
70 2VT3 ATP 5
71 4I7E PEP 5
72 5E70 RCD 5
73 4AMV F6R 5
74 1TLL FMN 5.5
75 5JVB 2PO 5.5
76 3KYF 5GP 5GP 5.5
77 1SDW IYT 5.5
78 1BVY FMN 5.75916
79 2XOC ADE 6
80 3R4S SLB 6
81 5AHO TLA 6
82 3A23 GAL 6
83 2Z48 A2G 6
84 1QH9 LAC 6
85 4X1B MLI 6
86 4HNN LYS 6
87 4XFR CIT 6
88 5Z20 OXM 6
89 5LQ8 GB 6.02837
90 3IWD M2T 6.45161
91 1RLJ FMN 6.47482
92 4BMO FMN 6.5
93 1AKV FMN 6.80272
94 3N39 FMN 7
95 5O2J 2PO 7
96 2CJU PHX 7.07965
97 1T0I FMN 7.32984
98 6FRN FMN 7.5
99 2DWU DGL 7.5
100 1L5Y BEF 7.74194
101 4RYV ZEA 7.74194
102 5MJI 7O6 8
103 1AG9 FMN 8
104 3KB6 LAC 8
105 4BS0 6NT 8
106 2W5P CL8 8.05369
107 6EBQ FMN 8.125
108 1B1C FMN 8.28729
109 5OFW 9TW 8.5
110 5NUL FMN 8.69565
111 5N53 8NB 8.71795
112 3QPB URA 9
113 2Q9U FMN 9.5
114 5D63 FUC GLA GLA 9.5
115 5E5U MLI 9.54774
116 5VEG FMN 9.55056
117 4WOE 3S5 10
118 4GNC ASO 10
119 3HP8 SUC 10
120 1OFL NGK GCD 10.5
121 2QHS OCA 11
122 2B3D FAD 11.5
123 2GCG DGY 11.5
124 1CZR FMN 11.8343
125 3L9W FMN 12.5
126 4N82 FMN 12.9213
127 4G9N NGA 13.2867
128 1H8P PC 13.7615
129 4PTZ FMN 14.1361
130 5LMC FMN 14.5
131 1OBV FMN 15.3846
132 3S2Y FMN 15.5
133 4R81 FMN 15.5
134 3F6R FMN 15.5405
135 2F5X ASP 17
136 2OYS FMN 18.5
137 1SQS TLA 18.5
138 3SVL FMN 20.2073
139 6FSG FMN 23.8095
140 3UXH UXH 31
141 3UXH FAD 31
142 3JSX CC2 33.5
143 3JSX FAD 33.5
Pocket No.: 2; Query (leader) PDB : 2Z9C; Ligand: DTC; 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: 2z9c.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2Z9C; Ligand: FMN; Similar sites found with APoc: 134
This union binding pocket(no: 3) in the query (biounit: 2z9c.bio1) has 43 residues
No: Leader PDB Ligand Sequence Similarity
1 1NU4 MLA None
2 4OWK NGA None
3 5AIP 4HP None
4 1G8S MET None
5 3LN9 FLC None
6 4YEF 4CQ None
7 1XXA ARG None
8 6HKE LMR 1
9 4YQE PLQ 1.52284
10 4YQE FMN 1.52284
11 1E5D FMN 2
12 4GK9 MAN BMA MAN MAN MAN 2
13 3B0P FMN 2
14 4HEQ FMN 2.05479
15 4YEE 4CQ 2.22222
16 3AKI AH8 2.5
17 3PDB OAA 2.5
18 3TW1 AHN 2.5
19 5LJI FMN 2.7027
20 5K9B FMN 2.77778
21 1TZJ A3B 3
22 1EI6 PPF 3
23 4LTN FMN 3.04569
24 4LTN NAI 3.04569
25 2FKA BEF 3.10078
26 2QX0 PH2 3.14465
27 6GAQ FMN 3.24675
28 2FCR FMN 3.46821
29 1QRD FAD 3.5
30 1B74 DGN 3.5
31 3NIP 16D 3.5
32 3FJG 3PG 3.5
33 5G48 1FL 3.5
34 2F6U CIT 3.5
35 1QRD DQN 3.5
36 6ACS CIT 3.5
37 5LNE A2G GAL 3.65854
38 5HWV MBN 3.84615
39 2OHH FMN 4
40 3VPD CIT 4
41 3ITJ CIT 4
42 1KZL CRM 4
43 1D6Z HY1 4
44 3QDW A2G 4.1958
45 3QDV A2G 4.1958
46 3QDY A2G GAL 4.1958
47 3QDT A2G GAL 4.1958
48 3QDX A2G GAL 4.1958
49 4D62 SIA 4.27807
50 4OXX FMN 4.32099
51 2WC1 FMN 4.3956
52 3FJO FMN 4.5
53 5FA6 FMN 4.5
54 5FA6 FAD 4.5
55 5FA6 NAP 4.5
56 4X1Z FUC GAL NDG 4.5
57 3KAP FMN 4.7619
58 4H2D FMN 4.84848
59 2OFD NGA 4.92958
60 1WD4 AHR 5
61 5GXU FMN 5
62 4IPN 1FT 5
63 1X9I G6Q 5
64 1T10 F6P 5
65 4AMV F6R 5
66 2VT3 ATP 5
67 1TLL FMN 5.5
68 5JVB 2PO 5.5
69 1SDW IYT 5.5
70 1BVY FMN 5.75916
71 2XOC ADE 6
72 3R4S SLB 6
73 5AHO TLA 6
74 3A23 GAL 6
75 1QH9 LAC 6
76 4X1B MLI 6
77 4XFR CIT 6
78 4HNN LYS 6
79 1OSS BEN 6
80 5Z20 OXM 6
81 5LQ8 GB 6.02837
82 3IWD M2T 6.45161
83 1RLJ FMN 6.47482
84 4BMO FMN 6.5
85 1AKV FMN 6.80272
86 3N39 FMN 7
87 2CJU PHX 7.07965
88 1T0I FMN 7.32984
89 6FRN FMN 7.5
90 5MQW GTP 7.5
91 5MQW ATP 7.5
92 2DWU DGL 7.5
93 1L5Y BEF 7.74194
94 5MJI 7O6 8
95 1AG9 FMN 8
96 3KB6 LAC 8
97 4BS0 6NT 8
98 2W5P CL8 8.05369
99 6EBQ FMN 8.125
100 1B1C FMN 8.28729
101 5NUL FMN 8.69565
102 5N53 8NB 8.71795
103 3QPB URA 9
104 2Q9U FMN 9.5
105 5D63 FUC GLA GLA 9.5
106 5E5U MLI 9.54774
107 5VEG FMN 9.55056
108 4WOE 3S5 10
109 4GNC ASO 10
110 3HP8 SUC 10
111 1OFL NGK GCD 10.5
112 2B3D FAD 11.5
113 2GCG DGY 11.5
114 1CZR FMN 11.8343
115 5X7Q GLC GLC GLC GLC 12
116 5X7Q GLC GLC GLC 12
117 3L9W FMN 12.5
118 4N82 FMN 12.9213
119 1H8P PC 13.7615
120 4PTZ FMN 14.1361
121 5LMC FMN 14.5
122 1OBV FMN 15.3846
123 3S2Y FMN 15.5
124 4R81 FMN 15.5
125 3F6R FMN 15.5405
126 2F5X ASP 17
127 2OYS FMN 18.5
128 1SQS TLA 18.5
129 3SVL FMN 20.2073
130 6FSG FMN 23.8095
131 3UXH UXH 31
132 3UXH FAD 31
133 3JSX CC2 33.5
134 3JSX FAD 33.5
Pocket No.: 4; Query (leader) PDB : 2Z9C; Ligand: FMN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2z9c.bio1) has 43 residues
No: Leader PDB Ligand Sequence Similarity
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