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Receptor
PDB id Resolution Class Description Source Keywords
3KRU 1.6 Å EC: 1.6.99.1 CRYSTAL STRUCTURE OF THE THERMOSTABLE OLD YELLOW ENZYME FROM THERMOANAEROBACTER PSEUDETHANOLICUS E39 THERMOANAEROBACTER PSEUDETHANOLICUS ATORGANISM_COMMON: CLOSTRIDIUM THERMOHYDROSULFURICUM HOMOTETRAMER DIMER OF DIMERS TIM BARREL THERMOPHILIC OLDENZYME ENE-REDUCTASE ACTIVITY OXIDOREDUCTASE
Ref.: BIOCATALYSIS WITH THERMOSTABLE ENZYMES: STRUCTURE A PROPERTIES OF A THERMOPHILIC 'ENE'-REDUCTASE RELATE YELLOW ENZYME. CHEMBIOCHEM V. 11 197 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:402;
B:402;
C:402;
D:402;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
FMN A:401;
B:401;
C:401;
D:401;
Valid;
Valid;
Valid;
Valid;
none;
none;
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
3KRU 1.6 Å EC: 1.6.99.1 CRYSTAL STRUCTURE OF THE THERMOSTABLE OLD YELLOW ENZYME FROM THERMOANAEROBACTER PSEUDETHANOLICUS E39 THERMOANAEROBACTER PSEUDETHANOLICUS ATORGANISM_COMMON: CLOSTRIDIUM THERMOHYDROSULFURICUM HOMOTETRAMER DIMER OF DIMERS TIM BARREL THERMOPHILIC OLDENZYME ENE-REDUCTASE ACTIVITY OXIDOREDUCTASE
Ref.: BIOCATALYSIS WITH THERMOSTABLE ENZYMES: STRUCTURE A PROPERTIES OF A THERMOPHILIC 'ENE'-REDUCTASE RELATE YELLOW ENZYME. CHEMBIOCHEM V. 11 197 2010
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 3KRZ - TXD C21 H31 N7 O14 P2 c1nc(c2c(n....
2 3KRU - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 3KRZ - TXD C21 H31 N7 O14 P2 c1nc(c2c(n....
2 3KRU - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
50% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2H90 Kd = 5 uM COU C9 H6 O2 c1ccc2c(c1....
2 5CPO - XEN C10 H18 N2 O CCCCN1CCCC....
3 3L5M Kd = 8.4 uM COU C9 H6 O2 c1ccc2c(c1....
4 3N14 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
5 3L67 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
6 3L68 Kd = 69.2 uM COU C9 H6 O2 c1ccc2c(c1....
7 5N6Q - 8OZ C9 H8 O2 C=C(c1cccc....
8 5CPN - 531 C14 H19 N O CC(=O)[C@H....
9 5CPM Kd = 27 uM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
10 3L65 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
11 2H8X - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
12 3L66 Kd = 20.9 uM COU C9 H6 O2 c1ccc2c(c1....
13 3L5L - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
14 3N19 - FNR C17 H23 N4 O9 P Cc1cc2c(cc....
15 2H8Z Kd = 2.5 uM 8CM C9 H6 O3 c1cc2c(c(c....
16 5CPL Kd < 25 uM 536 C13 H16 N2 O c1ccc(cc1)....
17 5OCS - CIT C6 H8 O7 C(C(=O)O)C....
18 3KRZ - TXD C21 H31 N7 O14 P2 c1nc(c2c(n....
19 3KRU - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
20 3HGJ - HBA C7 H6 O2 c1cc(ccc1C....
21 3HF3 - 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 : 3KRU; Ligand: FMN; Similar sites found with APoc: 164
This union binding pocket(no: 1) in the query (biounit: 3kru.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
1 2ZFZ ARG None
2 1TB3 FMN 1.74927
3 2Z9V PXM 1.74927
4 3TTN SPD 1.76471
5 3K8D CTP 1.89394
6 1W8S FBP 1.90114
7 1TV5 FMN 2.04082
8 4WZH FMN 2.04082
9 1EIX BMQ 2.04082
10 2JE7 XMM 2.09205
11 3NZ1 3NY 2.29885
12 1KBI FMN 2.33236
13 1KBI PYR 2.33236
14 1KBJ FMN 2.33236
15 2ZRU FMN 2.33236
16 3OIX FMN 2.33236
17 2BTM PGA 2.38095
18 6BKA FMN 2.62391
19 1FDJ 13P 2.62391
20 1FDJ 2FP 2.62391
21 3KP6 SAL 2.64901
22 1F76 FMN 2.67857
23 2YPI PGA 2.83401
24 2B1Q TRE 2.86885
25 5TCI MLI 2.91545
26 1DQX BMP 2.99625
27 5CSS G3P 3.09735
28 4BI7 PGA 3.11284
29 2GNM MAN 3.1746
30 4YMZ 13P 3.18725
31 4CW5 FMN 3.207
32 4ORM ORO 3.207
33 4ORM 2V6 3.207
34 4ORM FMN 3.207
35 5EYW PGA 3.21285
36 6FK6 DOK 3.36391
37 3TAO PGH 3.37079
38 4UTU LRY 3.49345
39 4UTW RFW 3.49345
40 2RDT FMN 3.49854
41 4XP7 FNR 3.49854
42 2RDT 2RD 3.49854
43 4IGH 1EA 3.49854
44 4IGH FMN 3.49854
45 4IGH ORO 3.49854
46 4H0I MMA 3.58566
47 1SW0 PGA 3.62903
48 1LYX PGA 3.62903
49 1M5W DXP 3.7037
50 1OFD AKG 3.79009
51 1OFD FMN 3.79009
52 4Q4K FMN 3.79009
53 4CCK OGA 3.79009
54 3GLC R5P 3.79009
55 4NKT 2KH 3.81232
56 2F6U CIT 3.84615
57 2Z6I FMN 3.91566
58 3OVR 5SP 3.94737
59 4EWN 0VR 3.95257
60 1I1E DM2 4.08163
61 4HKP 16B 4.16667
62 4HKP TKW 4.16667
63 3B0P FMN 4.37318
64 2GPT SKM 4.37318
65 4IXH IMP 4.66472
66 4BXF AKG 4.66472
67 5M0T AKG 4.7619
68 6DVH FMN 4.95627
69 2QCD U5P 5
70 2Z6J FMN 5.12048
71 4I9A NCN 5.20833
72 1L6O SER LEU LYS LEU MET THR THR VAL 5.26316
73 5OCG 9R5 5.29101
74 3QMN A3P 5.42636
75 3EXS 5RP 5.42986
76 1DBT U5P 5.43933
77 2FLI DX5 5.45455
78 1P4C FMN 5.53936
79 6BFG FMN 5.53936
80 2WQ4 SFU 5.53936
81 2YKX AKG 5.53936
82 5AHM IMP 5.53936
83 1QDS PGA 5.57769
84 3VKC FPQ 5.59441
85 4C1K PEP 5.72519
86 3VKX T3 5.74713
87 2GJN NIS 5.79268
88 2GJN FMN 5.79268
89 3BW2 FMN 5.8309
90 1AL8 FMN 5.84958
91 1AL8 DHP 5.84958
92 2BVE PH5 5.88235
93 3W9Z FMN 5.90062
94 1Q6O LG6 6.01852
95 5LUB 3Y7 6.10687
96 3AQT RCO 6.12245
97 4JEJ 1GP 6.14754
98 3QH2 3NM 6.33484
99 6FA4 D1W 6.35838
100 3UWV 2PG 6.51341
101 4QEK GLC 6.64452
102 5YJS SAL 6.99708
103 3B9O FMN 6.99708
104 4N02 FNR 7.0028
105 1QPR PPC 7.04225
106 2NLI LAC 7.28863
107 2NLI FMN 7.28863
108 1OX5 1PR 7.28863
109 1RZM PEP 7.39645
110 1GTE FMN 7.58017
111 1GTE IUR 7.58017
112 5N9Z CAP 7.58017
113 2HK1 FUD 7.76699
114 2DKD NG1 7.87172
115 1MZV AMP 8.08511
116 1OVD ORO 8.36013
117 1OVD FMN 8.36013
118 3C3N FMN 8.65385
119 1EP2 ORO 8.68167
120 1EP2 FMN 8.68167
121 3GD8 GOL 8.96861
122 6BVE PGA 8.97959
123 5XFV FMN 8.98204
124 3MJY IJZ 9.0379
125 3MJY FMN 9.0379
126 5EXK MET 9.91254
127 4TVD BGC 10.2041
128 1VHN FMN 10.6918
129 5GVH FMN 10.828
130 4G6I RS3 11.9048
131 5AHN IMP 11.9534
132 1FTH A3P 12.2951
133 3AXK NDP 12.4031
134 1YFS ALA 12.828
135 1VKF CIT 13.2979
136 1U29 I3P 13.9535
137 4AF0 IMP 14.8688
138 2GBB CIT 15.3846
139 1UUO BRF 16.035
140 1UUO ORO 16.035
141 1UUO FMN 16.035
142 3CTL S6P 17.316
143 1TRD PGH 17.6
144 3FYP PEP 27.5
145 4NAE 1GP 30.837
146 4TMC HBA 33.5277
147 4M5P FMN 33.5277
148 4TMC FMN 33.5277
149 4M5P 23W 33.5277
150 4M5P MLA 33.5277
151 4JIQ FMN 35.277
152 4JIQ 1L5 35.277
153 4QNW FMN 38.1924
154 1PS9 FMN 44.0233
155 1DJN FMN 45.1895
156 2GOU FMN 45.7726
157 4A3U FMN 46.6472
158 4A3U NCA 46.6472
159 1ICP FMN 47.8134
160 2Q3R FMN 47.8134
161 2Q3O FMN 47.8134
162 2HSA FMN 48.105
163 2R14 FMN 48.9796
164 2R14 TXD 48.9796
Pocket No.: 2; Query (leader) PDB : 3KRU; Ligand: FMN; Similar sites found with APoc: 14
This union binding pocket(no: 2) in the query (biounit: 3kru.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
1 1WUW TSU None
2 1R6W 164 1.86335
3 3BMO AX4 2.08333
4 5A5W GUO 3.16206
5 1OFZ FUL 3.20513
6 2JLD ALA GLY GLY ALA ALA ALA ALA ALA 3.79009
7 5J5R 6G1 3.85604
8 5J5R IMP 3.85604
9 4OKD GLC GLC GLC 4.95627
10 3HCH RSM 5.47945
11 3S6X SIA GAL BGC 5.84615
12 3HP8 SUC 6.36364
13 2OEM 1AE 8.45481
14 3GE7 AFQ 11.3703
Pocket No.: 3; Query (leader) PDB : 3KRU; Ligand: FMN; Similar sites found with APoc: 23
This union binding pocket(no: 3) in the query (biounit: 3kru.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
1 1O68 KIV 1.09091
2 4XMF HSM 2.17391
3 2VL1 GLY GLY 2.33236
4 4UBS DIF 2.33236
5 5U75 SIA GAL NDG FUC 2.38095
6 5JIB OIA 2.67062
7 5A1S FLC 2.91545
8 1TD2 PXL 3.13589
9 1DRJ RIP 3.69004
10 4CCO OGA 3.79009
11 2FVK DUC 3.79009
12 1Y0Y L2O VAL VAL ASP 4.95627
13 3U6W KIV 5.24781
14 1BTN I3P 6.60377
15 2JIG PD2 6.69643
16 1F6D UDP 6.70554
17 5GZZ GSH 7.28863
18 2IOY RIP 8.12721
19 2Y6P CTP 9.82906
20 6FIV 3TL 11.5044
21 1M3U KPL 11.7424
22 2Y88 2ER 11.8852
23 4YGM URA 25
Pocket No.: 4; Query (leader) PDB : 3KRU; Ligand: FMN; Similar sites found with APoc: 7
This union binding pocket(no: 4) in the query (biounit: 3kru.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
1 5GQX GLC GLC GLC GLC 2.04082
2 4F9U PBD 4.16667
3 2AWN ADP 5.51181
4 1TZJ A3B 5.91716
5 3BPX SAL 6.08108
6 2W5P CL8 6.71141
7 3TFC PEP 7.28863
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