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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 318 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 280 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 187 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: 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: NAP; Similar ligands found: 123
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 NHD 0.68254 0.958904
10 NJP 0.661417 0.972973
11 NFD 0.658915 0.934211
12 NXX 0.619048 0.959459
13 DND 0.619048 0.959459
14 AMP NAD 0.606061 0.958904
15 ZID 0.605839 0.972603
16 NAQ 0.59854 0.922078
17 ATR 0.59292 0.917808
18 NAE 0.591241 0.946667
19 NDE 0.58042 0.986301
20 A22 0.571429 0.958904
21 NAJ 0.567164 0.986111
22 A2R 0.563025 0.932432
23 NDC 0.561644 0.922078
24 NA7 0.552846 0.907895
25 ODP 0.551471 0.935065
26 A2P 0.539823 0.930556
27 8ID 0.537313 0.910256
28 NPW 0.525547 0.8875
29 NZQ 0.521739 0.910256
30 CNA 0.521739 0.959459
31 NDP 0.514493 0.922078
32 PO4 PO4 A A A A PO4 0.503937 0.930556
33 1DG 0.503401 0.922078
34 DG1 0.503401 0.922078
35 TXP 0.5 0.922078
36 NMN AMP PO4 0.492958 0.921053
37 XNP 0.492958 0.875
38 25L 0.492308 0.958904
39 25A 0.492063 0.972222
40 NMN 0.486726 0.888889
41 NGD 0.485714 0.935065
42 9JJ 0.481707 0.8875
43 2AM 0.477876 0.891892
44 ADP 0.458333 0.945205
45 PAP 0.451613 0.931507
46 A2D 0.445378 0.945205
47 AN2 0.442623 0.932432
48 7L1 0.441558 0.777778
49 ADP PO3 0.44 0.944444
50 SAP 0.44 0.896104
51 AGS 0.44 0.896104
52 M33 0.439024 0.906667
53 AR6 AR6 0.438849 0.945205
54 BA3 0.438017 0.945205
55 OAD 0.43609 0.92
56 ADP BMA 0.43609 0.92
57 DQV 0.435714 0.958904
58 HEJ 0.435484 0.945205
59 ATP 0.435484 0.945205
60 OOB 0.435115 0.958904
61 B4P 0.434426 0.945205
62 AP5 0.434426 0.945205
63 GAP 0.433071 0.92
64 0WD 0.432432 0.922078
65 2A5 0.432 0.87013
66 5FA 0.432 0.945205
67 AQP 0.432 0.945205
68 AT4 0.430894 0.907895
69 00A 0.428571 0.909091
70 DAL AMP 0.427481 0.932432
71 CA0 0.427419 0.92
72 ADP ALF 0.426357 0.871795
73 ALF ADP 0.426357 0.871795
74 9X8 0.425373 0.871795
75 ACP 0.424 0.92
76 NAJ PZO 0.423841 0.897436
77 9SN 0.423358 0.897436
78 ADP VO4 0.423077 0.932432
79 VO4 ADP 0.423077 0.932432
80 WAQ 0.422222 0.884615
81 V3L 0.421875 0.945205
82 ACQ 0.421875 0.92
83 ADQ 0.421053 0.92
84 AR6 0.420635 0.918919
85 APR 0.420635 0.918919
86 ATP A A A 0.42029 0.958333
87 CO7 0.419753 0.786517
88 3OD 0.419118 0.92
89 1ZZ 0.419118 0.841463
90 DLL 0.41791 0.958904
91 AD9 0.417323 0.92
92 NAX 0.416667 0.875
93 OVE 0.416667 0.857143
94 MYR AMP 0.416058 0.841463
95 AV2 0.415385 0.868421
96 A3P 0.414634 0.944444
97 NNR 0.414414 0.72973
98 OMR 0.413793 0.831325
99 6YZ 0.412214 0.92
100 ANP 0.410853 0.92
101 A1R 0.410448 0.860759
102 ABM 0.409836 0.893333
103 A 0.408333 0.944444
104 AMP 0.408333 0.944444
105 SON 0.408 0.933333
106 PPS 0.407692 0.829268
107 5AL 0.407692 0.932432
108 NAI 0.406897 0.909091
109 7D3 0.406504 0.857143
110 ADX 0.404762 0.829268
111 ATF 0.40458 0.907895
112 3UK 0.404412 0.945946
113 TYR AMP 0.404255 0.921053
114 AMP DBH 0.404255 0.894737
115 139 0.402685 0.875
116 50T 0.401575 0.906667
117 SRP 0.401515 0.907895
118 A A 0.40146 0.972222
119 B5V 0.40146 0.933333
120 A3R 0.4 0.860759
121 3AM 0.4 0.90411
122 B5M 0.4 0.921053
123 FA5 0.4 0.933333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1I0S; Ligand: FMN; Similar sites found with APoc: 83
This union binding pocket(no: 1) in the query (biounit: 1i0s.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 3QX9 ATP None
2 4G0P U5P None
3 3KP6 SAL None
4 4P83 U5P None
5 1TE2 PGA None
6 5G3L SIA None
7 4RDN 6MD 1.1976
8 5G6U YJM 1.77515
9 3P7G MAN 2.05479
10 6CI9 F3V 2.36686
11 5H4S RAM 2.36686
12 3QDV NDG 2.7972
13 3QDX CBS 2.7972
14 5AB1 BCD TA5 HP6 MAN 2.95858
15 2CFC KPC 2.95858
16 1QKQ MAN 3.52113
17 2WBV SIA 3.5503
18 4G6I RS3 3.5503
19 4ZAC 4LU 3.5503
20 4XPQ FUL 3.5503
21 3A3B RBF 3.5503
22 4Z0G 5GP 3.5503
23 3A3B FMN 3.5503
24 2OWZ CIT 4.14201
25 3GD8 GOL 4.14201
26 1NE7 16G 4.14201
27 5CX6 CDP 4.14201
28 4FMS BDP 4.14201
29 2PIA FMN 4.14201
30 1MJT NAD 4.14201
31 5O3N 4LU 4.73373
32 4ZH7 FUC GAL NAG GAL FUC 4.73373
33 3CBC DBS 4.73373
34 3ACC 5GP 4.73373
35 1SZ2 BGC 4.73373
36 4KQR VPP 4.73373
37 1XF1 CIT 5.32544
38 5VKM GAL SIA 5.32544
39 4A91 GLU 5.32544
40 2JLD ALA GLY GLY ALA ALA ALA ALA ALA 5.32544
41 1BC5 ACE ASN TRP GLU THR PHE 5.32544
42 6AYU F6P 5.91716
43 1UGX GAL MGC 6.01504
44 3TW1 AHN 6.50888
45 5DQY BEZ 6.66667
46 4WCX MET 7.10059
47 4XFR CIT 7.10059
48 3WH2 FLC 7.48299
49 4MDB RLT 7.69231
50 1P4V GLY 7.69231
51 5G48 1FL 7.69231
52 5WXU FLC 7.69231
53 3R5Z F42 8.27586
54 2NU8 COA 8.28402
55 2AJH MET 8.87574
56 1PZM 5GP 8.87574
57 3N75 G4P 9.46746
58 4HMX FMN 9.46746
59 3UEC ALA ARG TPO LYS 9.58904
60 1RV0 NDG 10.625
61 4ZAD 4LU 11.2426
62 4ZA8 F5C 11.8343
63 4ZA8 FZZ 11.8343
64 4ZA8 4LU 11.8343
65 1KZL CRM 11.8343
66 1PVC ILE SER GLU VAL 12.426
67 1APZ ASP 12.963
68 2GN3 MMA 13.0178
69 2GN3 MAN 13.0178
70 5LY1 PPI 13.0178
71 1UKG MMA 13.0178
72 5A04 BGC 13.6095
73 1P19 IMP 13.6095
74 3R5Y F42 14.2857
75 4IF4 BEF 15.3846
76 3AI3 SOL 18.9349
77 1EJE FMN 28.9941
78 2D37 FMN 36.6864
79 2D37 NAD 36.6864
80 3CB0 FMN 39.0533
81 2ED4 FAD 40.9396
82 3ZOD FMN 41.4201
83 3ZOD HQE 41.4201
Pocket No.: 2; Query (leader) PDB : 1I0S; Ligand: NAP; Similar sites found with APoc: 92
This union binding pocket(no: 2) in the query (biounit: 1i0s.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 3QX9 ATP None
2 4G0P U5P None
3 3KP6 SAL None
4 4P83 U5P None
5 3RV5 DXC None
6 5G3L SIA None
7 4RDN 6MD 1.1976
8 5G6U YJM 1.77515
9 4V3I ASP LEU THR ARG PRO 1.77515
10 3P7G MAN 2.05479
11 6CI9 F3V 2.36686
12 3SJK LYS PRO VAL LEU ARG THR ALA 2.36686
13 2CIX CEJ 2.36686
14 3QDY CBS 2.7972
15 3QDW NDG 2.7972
16 3QDV NDG 2.7972
17 3QDX CBS 2.7972
18 3QDU CBS CBS 2.7972
19 4F06 PHB 2.95858
20 5AB1 BCD TA5 HP6 MAN 2.95858
21 2CFC KPC 2.95858
22 2WBV SIA 3.5503
23 4G6I RS3 3.5503
24 3A3B RBF 3.5503
25 4Z0G 5GP 3.5503
26 3A3B FMN 3.5503
27 6DA9 FMN 3.5503
28 1PNF NDG NAG 3.5503
29 4ZAC 4LU 3.5503
30 3GD8 GOL 4.14201
31 4MLN ODV 4.14201
32 6CB2 OLC 4.14201
33 1NE7 16G 4.14201
34 2PIA FMN 4.14201
35 4FMS BDP 4.14201
36 5O3N 4LU 4.73373
37 4X8D AVI 4.73373
38 4ZH7 FUC GAL NAG GAL FUC 4.73373
39 3CBC DBS 4.73373
40 1SZ2 BGC 4.73373
41 4KQR VPP 4.73373
42 1GAW FAD 4.73373
43 3ACC 5GP 4.73373
44 1XF1 CIT 5.32544
45 5VKM GAL SIA 5.32544
46 5TVI O8N 5.43478
47 1UGX GAL MGC 6.01504
48 3TW1 AHN 6.50888
49 3TY3 GGG 6.50888
50 5DQY BEZ 6.66667
51 4XFR CIT 7.10059
52 4D86 ADP 7.10059
53 3WH2 FLC 7.48299
54 5G48 1FL 7.69231
55 4MDB RLT 7.69231
56 1P4V GLY 7.69231
57 5WXU FLC 7.69231
58 2NU8 COA 8.28402
59 5V4R MGT 8.64198
60 2AJH MET 8.87574
61 3AQT RCO 8.87574
62 1PZM 5GP 8.87574
63 3N75 G4P 9.46746
64 4HMX FMN 9.46746
65 3UEC ALA ARG TPO LYS 9.58904
66 2RNF UM3 10
67 2AK3 AMP 10.0592
68 4OGQ 7PH 11.1732
69 1KZL CRM 11.8343
70 4ZA8 F5C 11.8343
71 4ZA8 FZZ 11.8343
72 4ZA8 4LU 11.8343
73 1PVC ILE SER GLU VAL 12.426
74 1APZ ASP 12.963
75 2OZ5 7XY 13.0178
76 2GN3 MMA 13.0178
77 5LY1 PPI 13.0178
78 2GN3 MAN 13.0178
79 2GNM MAN 13.0178
80 2GMM MAN MAN 13.0178
81 3R5Y F42 14.2857
82 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 18.3432
83 3AI3 SOE 18.9349
84 1Q7E MET 19.5266
85 1EJE FMN 28.9941
86 3X01 AMP 33.7278
87 2D37 FMN 36.6864
88 2D37 NAD 36.6864
89 3CB0 FMN 39.0533
90 2ED4 FAD 40.9396
91 3ZOD HQE 41.4201
92 3ZOD FMN 41.4201
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