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Receptor
PDB id Resolution Class Description Source Keywords
1KBJ 2.5 Å EC: 1.1.2.3 CRYSTALLOGRAPHIC STUDY OF THE RECOMBINANT FLAVIN-BINDING DOM BAKER'S YEAST FLAVOCYTOCHROME B2: COMPARISON WITH THE INTACT YPE ENZYME SACCHAROMYCES CEREVISIAE FLAVIN-BINDING DOMAIN OF FLAVOCYTOCHROME B2 OXIDOREDUCTASE
Ref.: CRYSTALLOGRAPHIC STUDY OF THE RECOMBINANT FLAVIN-BI DOMAIN OF BAKER'S YEAST FLAVOCYTOCHROME B(2): COMPA WITH THE INTACT WILD-TYPE ENZYME. BIOCHEMISTRY V. 41 4264 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:600;
B:700;
Invalid;
Invalid;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
FMN A:570;
B:670;
Valid;
Valid;
none;
none;
submit data
456.344 C17 H21 N4 O9 P Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1KBJ 2.5 Å EC: 1.1.2.3 CRYSTALLOGRAPHIC STUDY OF THE RECOMBINANT FLAVIN-BINDING DOM BAKER'S YEAST FLAVOCYTOCHROME B2: COMPARISON WITH THE INTACT YPE ENZYME SACCHAROMYCES CEREVISIAE FLAVIN-BINDING DOMAIN OF FLAVOCYTOCHROME B2 OXIDOREDUCTASE
Ref.: CRYSTALLOGRAPHIC STUDY OF THE RECOMBINANT FLAVIN-BI DOMAIN OF BAKER'S YEAST FLAVOCYTOCHROME B(2): COMPA WITH THE INTACT WILD-TYPE ENZYME. BIOCHEMISTRY V. 41 4264 2002
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1KBJ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1KBI - PYR C3 H4 O3 CC(=O)C(=O....
2 1FCB - PYR C3 H4 O3 CC(=O)C(=O....
3 1KBJ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
50% Homology Family (25)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1AL8 Ki = 4.8 uM DHP C14 H23 N O3 CCCCCCCCCC....
2 1GOX - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 3SGZ - HO6 C10 H8 N2 O2 S2 Cc1ccc(cc1....
4 1TB3 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
5 1P5B - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
6 2A7N - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
7 1HUV - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
8 2A85 - HOC C8 H16 O3 CCCCCC[C@@....
9 3GIY - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
10 1P4C - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
11 2A7P - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
12 1KBI - PYR C3 H4 O3 CC(=O)C(=O....
13 1FCB - PYR C3 H4 O3 CC(=O)C(=O....
14 6BFG - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
15 2RDW - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
16 2RDT Ki ~ 15 nM 2RD C15 H27 N3 O2 S CCCCCCCCCC....
17 2RDU - GLV C2 H2 O3 C(=O)C(=O)....
18 2J6X - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
19 4YL2 - PYR C3 H4 O3 CC(=O)C(=O....
20 2DU2 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
21 2E77 - PYR C3 H4 O3 CC(=O)C(=O....
22 2ZFA - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
23 4RJE - FNR C17 H23 N4 O9 P Cc1cc2c(cc....
24 2NLI - LAC C3 H6 O3 C[C@H](C(=....
25 1KBJ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
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
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1KBJ; Ligand: FMN; Similar sites found with APoc: 189
This union binding pocket(no: 1) in the query (biounit: 1kbj.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 2GNM MAN 1.5873
2 2PHT MAN MAN MAN 1.5873
3 1UKG MMA 1.5873
4 1Q8O MAN MMA 1.5873
5 2I4O ATP 1.69903
6 2R14 FMN 1.85676
7 2R14 TXD 1.85676
8 4M5P FMN 1.9656
9 1QDS PGA 1.99203
10 1OX5 1PR 2.18447
11 4OPC PGT 2.18447
12 5IHE D5M 2.18447
13 4TQK NAG 2.21675
14 3TAO PGH 2.24719
15 3KRU FMN 2.33236
16 5F7U GLC GLC GLC GLC 2.42718
17 2Q3O FMN 2.55754
18 3OVR 5SP 2.63158
19 1F76 FMN 2.67857
20 3NBC LAT 2.7027
21 4BI7 PGA 2.72374
22 2H8Z 8CM 2.78552
23 2H8Z FMN 2.78552
24 1TF9 PHI 2.8169
25 3HF3 FMN 2.86533
26 5KXE 6Y2 2.88066
27 2YVK MRU 2.94118
28 1O5Q PYR 2.95082
29 2HSA FMN 2.98507
30 5C9P FUC 3.14961
31 5E9G GLV 3.15534
32 4HKP 16B 3.20513
33 4HKP TKW 3.20513
34 2XN3 ID8 3.207
35 1M7G AV2 3.31754
36 1DQX BMP 3.37079
37 3NZ1 3NY 3.44828
38 4YMZ 13P 3.58566
39 5EYW PGA 3.61446
40 2HIM ASN 3.63128
41 4AF0 IMP 3.64078
42 4Z87 5GP 3.64078
43 1O0S NAI 3.64078
44 4Z0G 5GP 3.64078
45 3ATY FMN 3.69393
46 1Q6O LG6 3.7037
47 3CL5 SIO 3.71353
48 5OCS FMN 3.77358
49 1YRB GDP 3.81679
50 3W9F I3P 3.84615
51 5J5R 6G1 3.85604
52 5J5R IMP 3.85604
53 1FDJ 13P 3.85675
54 1FDJ 2FP 3.85675
55 1JCM 137 3.861
56 4JIQ FMN 3.97878
57 4JIQ 1L5 3.97878
58 5TCI MLI 3.98551
59 4UP5 94W 4.0404
60 3QH2 3NM 4.0724
61 5AHN IMP 4.12621
62 4L9Z OXL 4.12979
63 1M3U KPL 4.16667
64 5AHM IMP 4.25
65 2Q3R FMN 4.30108
66 3W9Z FMN 4.34783
67 1SR9 KIV 4.36893
68 1GTE IUR 4.36893
69 1GTE FMN 4.36893
70 1IGW PYR 4.36893
71 4RLQ 3SK 4.36893
72 1LYX PGA 4.43548
73 2FLI DX5 4.54545
74 3UWV 2PG 4.5977
75 6F5W KG1 4.60705
76 4WZH FMN 4.61095
77 3MJY IJZ 4.62428
78 3MJY FMN 4.62428
79 5K1F IMP 4.64481
80 4IXH IMP 4.70914
81 3H22 B53 4.7138
82 2F7A BEZ 4.74138
83 4A3U FMN 4.7486
84 1DJN FMN 4.85437
85 3OIX FMN 4.92754
86 1P4V GLY 5.08475
87 2C6Q NDP 5.09709
88 2WD7 VGD 5.22388
89 4CW5 FMN 5.28634
90 4NAE 1GP 5.33333
91 1WD4 AHR 5.33981
92 1MO9 FAD 5.33981
93 1MO9 KPC 5.33981
94 4C1K PEP 5.34351
95 5GVH FMN 5.41401
96 3B0P FMN 5.42857
97 3C3N FMN 5.44872
98 1PS9 FMN 5.58252
99 3Q8U ADP 5.73248
100 1OVD ORO 5.78778
101 1OVD FMN 5.78778
102 1PMO PLR 5.82524
103 2FJK 13P 5.90164
104 1QPR PPC 5.98592
105 5XFV FMN 5.98802
106 2Z6I FMN 6.0241
107 4QNW FMN 6.12245
108 6BVE PGA 6.12245
109 2QCD U5P 6.15385
110 2Z6J FMN 6.3253
111 3EXS 5RP 6.33484
112 1O68 KIV 6.54545
113 1ME8 RVP 6.5534
114 2GOU FMN 6.57534
115 1M5W DXP 6.58436
116 1VYP TNF 6.59341
117 1VYP FMN 6.59341
118 6MDE MEV 6.60066
119 4L80 OXL 6.6092
120 1ICP FMN 6.64894
121 5O74 GDP 6.66667
122 6H45 QEI 6.88775
123 4XP7 FNR 6.93642
124 2GJN FMN 7.0122
125 2GJN NIS 7.0122
126 3FYP PEP 7.14286
127 4Q4K FMN 7.28291
128 4I9A NCN 7.29167
129 3W6X HZP 7.42358
130 1TV5 FMN 7.52427
131 1F8Y 5MD 7.64331
132 4ORM FMN 7.73067
133 4ORM ORO 7.73067
134 4ORM 2V6 7.73067
135 6BKA FMN 7.75401
136 1VKF CIT 7.97872
137 1OFD AKG 8.25243
138 1OFD FMN 8.25243
139 4J25 OGA 8.29694
140 5A5W GUO 8.3004
141 6C4A PYR 8.49515
142 1EIX BMQ 8.57143
143 1YFS ALA 8.73786
144 1TRD PGH 8.8
145 1SW0 PGA 8.87097
146 2YPI PGA 8.90688
147 2ZRU FMN 9.23913
148 1PVN MZP 9.30851
149 4TMC FMN 9.92556
150 4TMC HBA 9.92556
151 1UJP CIT 9.9631
152 2F6U CIT 10.2564
153 1VHN FMN 10.6918
154 3BW2 FMN 10.8401
155 5CIC 51R 11.1111
156 3T7V MD0 11.1429
157 1OYB FMN 11.5
158 1OYB HBA 11.5
159 4UTU LRY 11.7904
160 4UTW RFW 11.7904
161 3BLI PYR 12.1662
162 5CSS G3P 12.3894
163 1C3X 8IG 13.1579
164 4IGH ORO 13.172
165 4IGH 1EA 13.172
166 4IGH FMN 13.172
167 2IDO TMP 13.253
168 1UUO ORO 13.4409
169 1UUO FMN 13.4409
170 1UUO BRF 13.4409
171 3BMN AX3 13.8889
172 3JQG AX6 13.8889
173 5JDI 6JO 13.8889
174 4JEJ 1GP 14.7541
175 1Z44 FMN 14.7929
176 1Z42 FMN 14.7929
177 1Z41 FMN 14.7929
178 1Z48 FMN 14.7929
179 1GVF PGH 15.7343
180 1EP2 FMN 17.0418
181 1EP2 ORO 17.0418
182 4EWN 0VR 17.3913
183 3GAY P6T 18.5759
184 2Y88 2ER 21.7213
185 2BTM PGA 23.4127
186 3N9R TD3 25.0814
187 3C56 PH4 25.0814
188 4N02 FNR 36.6947
189 6DVH FMN 44.1624
Pocket No.: 2; Query (leader) PDB : 1KBJ; 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: 1kbj.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1KBJ; Ligand: FMN; Similar sites found with APoc: 28
This union binding pocket(no: 3) in the query (biounit: 1kbj.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 1Q8Q MAN MMA 1.5873
2 1Q8V MAN MAN 1.5873
3 2PHU MAN MAN 1.5873
4 6BMN PAP 1.69492
5 5A7V MAN 1.80412
6 5A7V BMA 1.80412
7 2V3V MGD 1.94175
8 1FNZ A2G 2.1097
9 4WCX ALA 2.91262
10 4C2C ALA ALA ALA 2.91262
11 4ISS TAR 2.91262
12 6BE0 COA 2.98013
13 2A92 NAI 3.42679
14 4XZ3 ACP 3.47826
15 3DG6 MUC 3.81471
16 2QQC AG2 4.46429
17 1W31 SHO 4.97076
18 4O48 ASP 5.12048
19 3AKI AH8 5.82524
20 3TW1 AHN 6.75105
21 3K5I AIR 7.69231
22 6DW2 HD4 8.23529
23 3KDM TES 8.44444
24 1APZ ASP 9.87654
25 2ZFZ ARG 10.1266
26 4UMA GZ3 12.2507
27 2WQ4 SFU 16.0256
28 2ZE3 AKG 19.6364
Pocket No.: 4; Query (leader) PDB : 1KBJ; 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: 1kbj.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
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