Receptor
PDB id Resolution Class Description Source Keywords
1I0S 1.65 Å EC: 1.-.-.- ARCHAEOGLOBUS FULGIDUS FERRIC REDUCTASE COMPLEX WITH NADP+ ARCHAEOGLOBUS FULGIDUS SIX STRANDED ANTIPARALLEL BETA-BARREL FMN AND NADP+ BINDINGOXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURES OF A NOVEL FERRIC REDUCTASE FROM HYPERTHERMOPHILIC ARCHAEON ARCHAEOGLOBUS FULGIDUS A COMPLEX WITH NADP+. STRUCTURE V. 9 311 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMN A:2000;
Valid;
none;
submit data
456.344 C17 H21 N4 O9 P Cc1cc...
NAP A:3000;
Valid;
none;
submit data
743.405 C21 H28 N7 O17 P3 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1I0S 1.65 Å EC: 1.-.-.- ARCHAEOGLOBUS FULGIDUS FERRIC REDUCTASE COMPLEX WITH NADP+ ARCHAEOGLOBUS FULGIDUS SIX STRANDED ANTIPARALLEL BETA-BARREL FMN AND NADP+ BINDINGOXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURES OF A NOVEL FERRIC REDUCTASE FROM HYPERTHERMOPHILIC ARCHAEON ARCHAEOGLOBUS FULGIDUS A COMPLEX WITH NADP+. STRUCTURE V. 9 311 2001
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 280 families.
1 1I0R - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 1I0S - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 247 families.
1 1I0R - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 1I0S - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 177 families.
1 1I0R - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 1I0S - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FMN; Similar ligands found: 16
No: Ligand ECFP6 Tc MDL keys Tc
1 FMN 1 1
2 RBF 0.75641 0.876712
3 RS3 0.571429 0.831169
4 FAS 0.543307 0.876543
5 FAD 0.543307 0.876543
6 FAE 0.539062 0.865854
7 DAL FAD PER 0.5 0.833333
8 LFN 0.475 0.643836
9 C3F 0.473684 0.74359
10 CF4 0.463918 0.734177
11 FAY 0.446043 0.864198
12 FNR 0.444444 0.909091
13 RFL 0.442857 0.845238
14 4LS 0.411215 0.875
15 1VY 0.406593 0.769231
16 DLZ 0.404494 0.782051
Ligand no: 2; Ligand: NAP; Similar ligands found: 127
No: Ligand ECFP6 Tc MDL keys Tc
1 NAP 1 1
2 NA0 0.881356 0.986301
3 TAP 0.872881 0.934211
4 NDO 0.840336 0.972603
5 NAD 0.811966 0.986111
6 N01 0.733871 0.958904
7 A3D 0.712 0.972603
8 NBP 0.707692 0.935065
9 NAD IBO 0.688 0.921053
10 NHD 0.68254 0.958904
11 NJP 0.661417 0.972973
12 NAJ PYZ 0.659091 0.898734
13 NFD 0.658915 0.934211
14 DND 0.619048 0.959459
15 NXX 0.619048 0.959459
16 ZID 0.605839 0.972603
17 NAQ 0.59854 0.922078
18 ATR 0.59292 0.917808
19 NAE 0.591241 0.946667
20 NDE 0.58042 0.986301
21 A22 0.571429 0.958904
22 AMP NAD 0.571429 0.933333
23 NAJ 0.567164 0.986111
24 A2R 0.563025 0.932432
25 NDC 0.561644 0.922078
26 NA7 0.552846 0.907895
27 ODP 0.551471 0.935065
28 A2P 0.539823 0.930556
29 8ID 0.537313 0.910256
30 NAD BBN 0.525974 0.865854
31 NPW 0.525547 0.8875
32 CNA 0.521739 0.959459
33 NZQ 0.521739 0.910256
34 NAD CJ3 0.519231 0.835294
35 NDP 0.514493 0.922078
36 PO4 PO4 A A A A PO4 0.503937 0.930556
37 DG1 0.503401 0.922078
38 1DG 0.503401 0.922078
39 NAD TDB 0.5 0.696078
40 TXP 0.5 0.922078
41 NMN AMP PO4 0.492958 0.921053
42 XNP 0.492958 0.875
43 25L 0.492308 0.958904
44 25A 0.492063 0.972222
45 NAD NDT 0.490909 0.747368
46 NMN 0.486726 0.888889
47 NGD 0.485714 0.935065
48 2AM 0.477876 0.891892
49 ADP 0.458333 0.945205
50 PAP 0.451613 0.931507
51 ADP MG 0.45082 0.906667
52 BEF ADP 0.447154 0.883117
53 ADP BEF 0.447154 0.883117
54 A2D 0.445378 0.945205
55 AN2 0.442623 0.932432
56 ADP PO3 0.44 0.944444
57 SAP 0.44 0.896104
58 AGS 0.44 0.896104
59 M33 0.439024 0.906667
60 AR6 AR6 0.438849 0.945205
61 BA3 0.438017 0.945205
62 ATP MG 0.436508 0.906667
63 ADP BMA 0.43609 0.92
64 OAD 0.43609 0.92
65 ATP 0.435484 0.945205
66 OOB 0.435115 0.958904
67 B4P 0.434426 0.945205
68 AP5 0.434426 0.945205
69 GAP 0.433071 0.92
70 0WD 0.432432 0.922078
71 5FA 0.432 0.945205
72 2A5 0.432 0.87013
73 AQP 0.432 0.945205
74 00A 0.428571 0.909091
75 CA0 0.427419 0.92
76 ALF ADP 0.426357 0.871795
77 ADP ALF 0.426357 0.871795
78 ACP 0.424 0.92
79 NAJ PZO 0.423841 0.897436
80 9SN 0.423358 0.897436
81 VO4 ADP 0.423077 0.932432
82 ANP MG 0.423077 0.896104
83 ADP VO4 0.423077 0.932432
84 WAQ 0.422222 0.884615
85 ACQ 0.421875 0.92
86 V3L 0.421875 0.945205
87 ADQ 0.421053 0.92
88 AR6 0.420635 0.918919
89 APR 0.420635 0.918919
90 ATP A A A 0.42029 0.958333
91 CO7 0.419753 0.786517
92 1ZZ 0.419118 0.841463
93 3OD 0.419118 0.92
94 DLL 0.41791 0.958904
95 AD9 0.417323 0.92
96 NAX 0.416667 0.875
97 OVE 0.416667 0.857143
98 MYR AMP 0.416058 0.841463
99 AV2 0.415385 0.868421
100 A3P 0.414634 0.944444
101 NNR 0.414414 0.72973
102 ALF ADP 3PG 0.413793 0.8625
103 OMR 0.413793 0.831325
104 LA8 ALF 3PG 0.413793 0.8625
105 ANP 0.410853 0.92
106 A1R 0.410448 0.860759
107 ABM 0.409836 0.893333
108 AMP 0.408333 0.944444
109 A 0.408333 0.944444
110 SON 0.408 0.933333
111 PPS 0.407692 0.829268
112 5AL 0.407692 0.932432
113 TYR AMP 0.407143 0.933333
114 NAI 0.406897 0.909091
115 7D3 0.406504 0.857143
116 DAL AMP 0.406015 0.932432
117 ADX 0.404762 0.829268
118 ATF 0.40458 0.907895
119 3UK 0.404412 0.945946
120 AMP DBH 0.404255 0.894737
121 139 0.402685 0.875
122 AMP MG 0.401639 0.893333
123 50T 0.401575 0.906667
124 SRP 0.401515 0.907895
125 A A 0.40146 0.972222
126 FA5 0.4 0.933333
127 3AM 0.4 0.90411
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1I0S; Ligand: FMN; Similar sites found: 39
This union binding pocket(no: 1) in the query (biounit: 1i0s.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3QX9 ATP 0.0007168 0.48808 None
2 4G0P U5P 0.002638 0.4574 None
3 1TE2 PGA 0.02754 0.4055 None
4 3P7G MAN 0.00698 0.43286 2.05479
5 3QDY CBS 0.01621 0.42036 2.7972
6 2CFC KPC 0.03299 0.4016 2.95858
7 1QKQ MAN 0.02012 0.41433 3.52113
8 2WBV SIA 0.005134 0.44323 3.5503
9 3A3B RBF 0.01012 0.4212 3.5503
10 3A3B FMN 0.01349 0.41491 3.5503
11 4FMS BDP 0.02654 0.40489 4.14201
12 4A91 GLU 0.01051 0.41807 5.32544
13 1UGX GAL MGC 0.02482 0.40149 6.01504
14 3TW1 AHN 0.003339 0.45163 6.50888
15 4WCX MET 0.02254 0.41148 7.10059
16 3WH2 FLC 0.01812 0.41234 7.48299
17 4MDB RLT 0.0121 0.41398 7.69231
18 1P4V GLY 0.02134 0.40976 7.69231
19 3R5Z F42 0.003973 0.40953 8.27586
20 2AJH MET 0.01918 0.41616 8.87574
21 1PZM 5GP 0.01636 0.41066 8.87574
22 3N75 G4P 0.02543 0.40763 9.46746
23 3UEC ALA ARG TPO LYS 0.002917 0.46482 9.58904
24 1IG3 VIB 0.02274 0.41696 10.0592
25 4ZAD 4LU 0.003207 0.41499 11.2426
26 1APZ ASP 0.02636 0.40426 12.963
27 2GN3 MMA 0.008979 0.43342 13.0178
28 2GN3 MAN 0.01341 0.42057 13.0178
29 2GNB MAN 0.0164 0.41732 13.0178
30 3R5Y F42 0.003277 0.41301 14.2857
31 4IF4 BEF 0.02118 0.40471 15.3846
32 3AI3 SOL 0.02897 0.40212 18.9349
33 1EJE FMN 0.000000176 0.60649 28.9941
34 2D37 FMN 0.000000211 0.59213 36.6864
35 2D37 NAD 0.0000002395 0.59213 36.6864
36 3CB0 FMN 0.0000008316 0.49998 39.0533
37 2ED4 FAD 0.00000008895 0.54488 40.9396
38 3ZOD HQE 0.0000000002989 0.71175 41.4201
39 3ZOD FMN 0.0009611 0.46975 41.4201
Pocket No.: 2; Query (leader) PDB : 1I0S; Ligand: NAP; Similar sites found: 37
This union binding pocket(no: 2) in the query (biounit: 1i0s.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3QX9 ATP 0.0008809 0.49175 None
2 4G0P U5P 0.003645 0.4574 None
3 3RV5 DXC 0.0005448 0.40534 None
4 4V3I ASP LEU THR ARG PRO 0.04953 0.40024 1.77515
5 3P7G MAN 0.009369 0.43286 2.05479
6 3SJK LYS PRO VAL LEU ARG THR ALA 0.01098 0.43207 2.36686
7 3QDY CBS 0.01849 0.42372 2.7972
8 3QDW NDG 0.02218 0.41851 2.7972
9 2CFC KPC 0.04392 0.4016 2.95858
10 1QKQ MAN 0.02761 0.41342 3.52113
11 3A3B RBF 0.01409 0.4212 3.5503
12 3A3B FMN 0.01868 0.41488 3.5503
13 4FMS BDP 0.03552 0.40489 4.14201
14 4X8D AVI 0.01476 0.42352 4.73373
15 1UGX GAL MGC 0.03381 0.40149 6.01504
16 3TW1 AHN 0.004679 0.45163 6.50888
17 3TY3 GGG 0.03477 0.41012 6.50888
18 4D86 ADP 0.00828 0.4066 7.10059
19 3WH2 FLC 0.02239 0.41353 7.48299
20 4MDB RLT 0.01702 0.41432 7.69231
21 1P4V GLY 0.02872 0.40976 7.69231
22 5V4R MGT 0.03963 0.40764 8.64198
23 2AJH MET 0.02215 0.41902 8.87574
24 3N75 G4P 0.0338 0.40763 9.46746
25 3UEC ALA ARG TPO LYS 0.004021 0.46482 9.58904
26 1IG3 VIB 0.02979 0.41696 10.0592
27 1APZ ASP 0.03558 0.40426 12.963
28 2GN3 MMA 0.01188 0.43342 13.0178
29 2GN3 MAN 0.0176 0.42057 13.0178
30 2GMM MAN MAN 0.03516 0.40662 13.0178
31 1EJE FMN 0.0000003365 0.60649 28.9941
32 2D37 FMN 0.000001094 0.53126 36.6864
33 2D37 NAD 0.000001541 0.53126 36.6864
34 3CB0 FMN 0.000001455 0.45257 39.0533
35 2ED4 FAD 0.000000749 0.54333 40.9396
36 3ZOD HQE 0.000000002216 0.63345 41.4201
37 3ZOD FMN 0.003239 0.43087 41.4201
Feedback