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Receptor
PDB id Resolution Class Description Source Keywords
3ZOD 1.68 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF FMN-BINDING PROTEIN (NP_142786.1) FROM PYROCOCCUS HORIKOSHII WITH BOUND BENZENE-1,4-DIOL PYROCOCCUS HORIKOSHII FMN-BINDING PROTEIN
Ref.: IDENTIFICATION OF PROMISCUOUS ENE-REDUCTASE ACTIVIT MINING STRUCTURAL DATABASES USING ACTIVE SITE CONSTELLATIONS. NAT.COMMUN. V. 5 4150 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMN A:173;
Valid;
none;
submit data
456.344 C17 H21 N4 O9 P Cc1cc...
HQE A:1173;
Valid;
none;
submit data
110.111 C6 H6 O2 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3ZOD 1.68 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF FMN-BINDING PROTEIN (NP_142786.1) FROM PYROCOCCUS HORIKOSHII WITH BOUND BENZENE-1,4-DIOL PYROCOCCUS HORIKOSHII FMN-BINDING PROTEIN
Ref.: IDENTIFICATION OF PROMISCUOUS ENE-REDUCTASE ACTIVIT MINING STRUCTURAL DATABASES USING ACTIVE SITE CONSTELLATIONS. NAT.COMMUN. V. 5 4150 2014
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 510 families.
1 3ZOC - HBA C7 H6 O2 c1cc(ccc1C....
2 3ZOG - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 3ZOD - HQE C6 H6 O2 c1cc(ccc1O....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 391 families.
1 3ZOC - HBA C7 H6 O2 c1cc(ccc1C....
2 3ZOG - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 3ZOD - HQE C6 H6 O2 c1cc(ccc1O....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 298 families.
1 3ZOC - HBA C7 H6 O2 c1cc(ccc1C....
2 3ZOG - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 3ZOD - HQE C6 H6 O2 c1cc(ccc1O....
Polypharmacology
Similar Ligands
Ligand no: 1; 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
Ligand no: 2; Ligand: HQE; Similar ligands found: 16
No: Ligand ECFP6 Tc MDL keys Tc
1 HQE 1 1
2 4HB 0.5625 0.8125
3 IOL 0.529412 0.647059
4 PCR 0.529412 0.785714
5 BML 0.529412 0.647059
6 FPN 0.529412 0.647059
7 4CH 0.529412 0.647059
8 A8K 0.473684 0.684211
9 H8N 0.45 0.6875
10 IPH 0.4375 0.769231
11 HBA 0.428571 0.857143
12 FCR 0.428571 0.611111
13 4VP 0.428571 0.733333
14 2OH 0.409091 0.65
15 PHB 0.409091 0.8125
16 DBE 0.409091 0.764706
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3ZOD; Ligand: FMN; Similar sites found with APoc: 114
This union binding pocket(no: 1) in the query (biounit: 3zod.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 4P9Z NMI PTR 02K ASN NH2 None
2 3R5W F42 None
3 2JAC GSH None
4 5F1V 3VN 1.57068
5 4XOE KGM 2.09424
6 5AB1 BCD TA5 HP6 MAN 2.6178
7 5YLY FAD 2.6178
8 5NC1 NAG 2.6178
9 3WLV AZA 2.6178
10 5LY1 PPI 2.6178
11 4QVB F42 2.72109
12 5A04 BGC 3.14136
13 3BP1 GUN 3.14136
14 4UXU MLK 3.14136
15 4XFR CIT 3.14136
16 3R6K FUC GAL GLA 3.14136
17 1FLM FMN 3.27869
18 1O6B ADP 3.5503
19 3QX9 ATP 3.62319
20 4ZAC 4LU 3.66492
21 5MSD AMP 3.66492
22 4GR5 APC 3.66492
23 4P83 U5P 3.84615
24 5L3S G 4.18848
25 5CX6 CDP 4.18848
26 1VHZ APR 4.18848
27 2IVD ACJ 4.18848
28 3SJK LYS PRO VAL LEU ARG THR ALA 4.21053
29 4TR1 GSH 4.34783
30 3GUZ PAF 4.54545
31 4EOY ASN ASP TRP LEU LEU PRO SER TYR 4.6875
32 2JLD ALA GLY GLY ALA ALA ALA ALA ALA 4.71204
33 4MDB RLT 4.71204
34 1MDB AMP DBH 4.71204
35 4ZAD 4LU 4.71204
36 3JQQ FAD 4.71204
37 4G6I RS3 4.7619
38 4RHS SIA SIA GAL 4.91803
39 6DA9 FMN 5.2356
40 1KRH FAD 5.2356
41 1I1E DM2 5.2356
42 3UEC ALA ARG TPO LYS 5.47945
43 4U60 SIA GAL NGA 5.75916
44 1ELI PYC 5.75916
45 5WXU FLC 5.75916
46 1GAW FAD 5.75916
47 4U60 SIA GAL BGC NGA GAL 5.75916
48 1SM4 FAD 5.75916
49 4MBY BGC SIA GAL 5.75916
50 2WBV SIA 5.82011
51 4RDN 6MD 5.98802
52 5O3N 4LU 6.01942
53 2PIA FMN 6.28272
54 4TVD BGC 6.28272
55 1EP2 FAD 6.28272
56 1QKQ MAN 6.33803
57 4G0P U5P 6.80272
58 3TW1 AHN 6.80628
59 5VKM GAL SIA 6.80628
60 1NE7 16G 6.80628
61 3R5Y F42 6.80628
62 2Y91 98J 6.80628
63 4ZA8 4LU 7.08661
64 4ZA8 F5C 7.08661
65 4ZA8 FZZ 7.08661
66 1APZ ASP 7.0922
67 5N6N SUC 7.32984
68 1PVC ILE SER GLU VAL 7.32984
69 5JCA FAD 7.32984
70 1F20 FAD 7.32984
71 1T9M FMN 7.32984
72 4HMX FMN 7.32984
73 3VO1 FAD 7.32984
74 1KZL CRM 7.8534
75 5O2N FLC 7.8534
76 2ASF CIT 8.0292
77 3K87 FAD 8.10811
78 1EWY FAD 8.16327
79 3GD8 GOL 8.37696
80 2NU8 COA 8.37696
81 5OE4 3UK 8.37696
82 2AJH MET 8.37696
83 3B0X DGT 8.37696
84 1RY2 AMP 9.42408
85 5O0X FAD 9.94764
86 1VJ7 GPX 9.94764
87 2XNJ FAD 9.94764
88 1RZM E4P 10.4712
89 3HRD NIO 10.625
90 4F8L AES 11.0345
91 3CB0 FMN 11.5607
92 3A3B RBF 11.5789
93 3A3B FMN 11.5789
94 5GJH SER ASP PTR MET ASN MET THR PRO 12
95 2D37 FMN 13.0682
96 2D37 NAD 13.0682
97 1J6W MET 13.1429
98 1TLL FAD 17.2775
99 2P4T NAP 17.7419
100 5E6O TRP GLU GLU LEU 17.7966
101 6AM8 TRP 19.3717
102 5WM2 SAL 20.4188
103 4XJ2 FMN 23.4043
104 4F07 FAD 31.0526
105 1XXA ARG 32.0513
106 1USF FMN 33.1461
107 1USF NAP 33.1461
108 1YOA FAD 33.9623
109 2ED4 FAD 34.2282
110 1RZ1 FAD 36.646
111 1RZ0 FAD 36.646
112 3BNK FMN 37.1728
113 1I0S NAP 41.4201
114 1I0S FMN 41.4201
Pocket No.: 2; Query (leader) PDB : 3ZOD; 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: 2) in the query (biounit: 3zod.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3ZOD; Ligand: HQE; Similar sites found with APoc: 114
This union binding pocket(no: 3) in the query (biounit: 3zod.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 4P9Z NMI PTR 02K ASN NH2 None
2 3R5W F42 None
3 2JAC GSH None
4 5F1V 3VN 1.57068
5 4XOE KGM 2.09424
6 5AB1 BCD TA5 HP6 MAN 2.6178
7 5YLY FAD 2.6178
8 5NC1 NAG 2.6178
9 3WLV AZA 2.6178
10 5LY1 PPI 2.6178
11 4QVB F42 2.72109
12 5A04 BGC 3.14136
13 3BP1 GUN 3.14136
14 4UXU MLK 3.14136
15 4XFR CIT 3.14136
16 3R6K FUC GAL GLA 3.14136
17 1FLM FMN 3.27869
18 1O6B ADP 3.5503
19 3QX9 ATP 3.62319
20 4ZAC 4LU 3.66492
21 5MSD AMP 3.66492
22 4GR5 APC 3.66492
23 4P83 U5P 3.84615
24 5L3S G 4.18848
25 5CX6 CDP 4.18848
26 1VHZ APR 4.18848
27 2IVD ACJ 4.18848
28 3SJK LYS PRO VAL LEU ARG THR ALA 4.21053
29 4TR1 GSH 4.34783
30 3GUZ PAF 4.54545
31 4EOY ASN ASP TRP LEU LEU PRO SER TYR 4.6875
32 2JLD ALA GLY GLY ALA ALA ALA ALA ALA 4.71204
33 4MDB RLT 4.71204
34 1MDB AMP DBH 4.71204
35 4ZAD 4LU 4.71204
36 3JQQ FAD 4.71204
37 4G6I RS3 4.7619
38 4RHS SIA SIA GAL 4.91803
39 6DA9 FMN 5.2356
40 1KRH FAD 5.2356
41 1I1E DM2 5.2356
42 3UEC ALA ARG TPO LYS 5.47945
43 4U60 SIA GAL NGA 5.75916
44 1ELI PYC 5.75916
45 5WXU FLC 5.75916
46 1GAW FAD 5.75916
47 4U60 SIA GAL BGC NGA GAL 5.75916
48 1SM4 FAD 5.75916
49 4MBY BGC SIA GAL 5.75916
50 2WBV SIA 5.82011
51 4RDN 6MD 5.98802
52 5O3N 4LU 6.01942
53 2PIA FMN 6.28272
54 4TVD BGC 6.28272
55 1EP2 FAD 6.28272
56 1QKQ MAN 6.33803
57 4G0P U5P 6.80272
58 3TW1 AHN 6.80628
59 5VKM GAL SIA 6.80628
60 1NE7 16G 6.80628
61 3R5Y F42 6.80628
62 2Y91 98J 6.80628
63 4ZA8 F5C 7.08661
64 4ZA8 4LU 7.08661
65 4ZA8 FZZ 7.08661
66 1APZ ASP 7.0922
67 5N6N SUC 7.32984
68 1PVC ILE SER GLU VAL 7.32984
69 5JCA FAD 7.32984
70 1F20 FAD 7.32984
71 1T9M FMN 7.32984
72 4HMX FMN 7.32984
73 3VO1 FAD 7.32984
74 1KZL CRM 7.8534
75 5O2N FLC 7.8534
76 2ASF CIT 8.0292
77 3K87 FAD 8.10811
78 1EWY FAD 8.16327
79 3GD8 GOL 8.37696
80 2NU8 COA 8.37696
81 5OE4 3UK 8.37696
82 2AJH MET 8.37696
83 3B0X DGT 8.37696
84 1RY2 AMP 9.42408
85 5O0X FAD 9.94764
86 1VJ7 GPX 9.94764
87 2XNJ FAD 9.94764
88 1RZM E4P 10.4712
89 3HRD NIO 10.625
90 4F8L AES 11.0345
91 3CB0 FMN 11.5607
92 3A3B RBF 11.5789
93 3A3B FMN 11.5789
94 5GJH SER ASP PTR MET ASN MET THR PRO 12
95 2D37 FMN 13.0682
96 2D37 NAD 13.0682
97 1J6W MET 13.1429
98 1TLL FAD 17.2775
99 2P4T NAP 17.7419
100 5E6O TRP GLU GLU LEU 17.7966
101 6AM8 TRP 19.3717
102 5WM2 SAL 20.4188
103 4XJ2 FMN 23.4043
104 4F07 FAD 31.0526
105 1XXA ARG 32.0513
106 1USF FMN 33.1461
107 1USF NAP 33.1461
108 1YOA FAD 33.9623
109 2ED4 FAD 34.2282
110 1RZ1 FAD 36.646
111 1RZ0 FAD 36.646
112 3BNK FMN 37.1728
113 1I0S NAP 41.4201
114 1I0S FMN 41.4201
Pocket No.: 4; Query (leader) PDB : 3ZOD; Ligand: HQE; 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: 3zod.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
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