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Receptor
PDB id Resolution Class Description Source Keywords
5OCS 1.7 Å EC: 1.6.99.1 ENE-REDUCTASE (ER/OYE) FROM RALSTONIA (CUPRIAVIDUS) METALLID CUPRIAVIDUS METALLIDURANS OLD YELLOW ENZYME ENE-REDUCTASE FLAVOPROTEIN
Ref.: STRUCTURAL INVESTIGATION INTO THE C-TERMINAL EXTENS THE ENE-REDUCTASE FROM RALSTONIA (CUPRIAVIDUS) METALLIDURANS. PROTEINS V. 85 2252 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMN A:401;
C:401;
Valid;
Valid;
none;
none;
submit data
456.344 C17 H21 N4 O9 P Cc1cc...
ACT C:402;
A:402;
Invalid;
Invalid;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
CIT D:401;
B:501;
Valid;
Valid;
none;
none;
submit data
192.124 C6 H8 O7 C(C(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5OCS 1.7 Å EC: 1.6.99.1 ENE-REDUCTASE (ER/OYE) FROM RALSTONIA (CUPRIAVIDUS) METALLID CUPRIAVIDUS METALLIDURANS OLD YELLOW ENZYME ENE-REDUCTASE FLAVOPROTEIN
Ref.: STRUCTURAL INVESTIGATION INTO THE C-TERMINAL EXTENS THE ENE-REDUCTASE FROM RALSTONIA (CUPRIAVIDUS) METALLIDURANS. PROTEINS V. 85 2252 2017
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 5OCS - CIT C6 H8 O7 C(C(=O)O)C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 5OCS - CIT C6 H8 O7 C(C(=O)O)C....
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
Ligand no: 2; Ligand: CIT; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 CIT 1 1
2 7QD 0.653846 0.958333
3 HCA 0.576923 0.884615
4 MAH 0.44 0.807692
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5OCS; Ligand: FMN; Similar sites found with APoc: 139
This union binding pocket(no: 1) in the query (biounit: 5ocs.bio2) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 6BKA FMN 1.34771
2 1P4C FMN 1.88679
3 6BFG FMN 1.88679
4 5XFV FMN 2.09581
5 2F6U CIT 2.13675
6 1OFD FMN 2.15633
7 1OFD AKG 2.15633
8 3VSS FRU 2.15633
9 5CSS G3P 2.21239
10 5GVH FMN 2.2293
11 5VJE GOS 2.23464
12 1P19 IMP 2.26244
13 4WZH FMN 2.30548
14 4QEK GLC 2.32558
15 1QDS PGA 2.39044
16 6DVH FMN 2.42588
17 6H45 QEI 2.42588
18 1TB3 FMN 2.55682
19 1Q6O LG6 2.77778
20 6BVE PGA 2.85714
21 2RDT 2RD 2.96496
22 2RDT FMN 2.96496
23 4Z87 5GP 2.96496
24 2Z6J FMN 3.01205
25 2Z6I FMN 3.01205
26 3B0P FMN 3.14286
27 1MJT ITU 3.17003
28 2BTM PGA 3.1746
29 1X1Z BMP 3.1746
30 1EP2 ORO 3.21543
31 1EP2 FMN 3.21543
32 2DKD NG1 3.2345
33 4Z0G 5GP 3.2345
34 4I9A NCN 3.2345
35 1F76 FMN 3.27381
36 4JEJ 1GP 3.27869
37 3VKC FPQ 3.4965
38 4CW5 FMN 3.50404
39 1LOR BMP 3.50877
40 3BW2 FMN 3.52304
41 2ZRU FMN 3.53261
42 3EXS 5RP 3.61991
43 1O68 KIV 3.63636
44 2YPI PGA 3.64372
45 1KBJ FMN 3.77358
46 1KBI PYR 3.77358
47 1KBI FMN 3.77358
48 1SL6 GAL NDG FUC 3.80435
49 2BLE 5GP 3.81471
50 1FDJ 13P 3.85675
51 2C6Q NDP 3.9886
52 5EYW PGA 4.01606
53 1OX5 1PR 4.04313
54 4UZI IMD 4.04313
55 5T52 A2G 4.13223
56 3C3N FMN 4.16667
57 1AL8 FMN 4.17827
58 1AL8 DHP 4.17827
59 4DE3 DN8 4.18251
60 4AF0 IMP 4.31267
61 3OIX FMN 4.34783
62 1TV5 FMN 4.51467
63 1M3U KPL 4.54545
64 4N02 FNR 4.7619
65 3OVR 5SP 4.82456
66 1LYX PGA 4.83871
67 3WCS MAN NAG GAL 4.85175
68 5J5R IMP 4.88432
69 5J5R 6G1 4.88432
70 4ORM FMN 4.98753
71 4ORM ORO 4.98753
72 4ORM 2V6 4.98753
73 4BI7 PGA 5.05837
74 1PVN MZP 5.12129
75 1ME8 RVP 5.12129
76 4XP7 FNR 5.20231
77 4Q4K FMN 5.32213
78 1M5W DXP 5.34979
79 1UUO ORO 5.39084
80 1UUO BRF 5.39084
81 1UUO FMN 5.39084
82 4IGH FMN 5.39084
83 4IGH ORO 5.39084
84 4IGH 1EA 5.39084
85 3AXK NDP 5.42636
86 2GJN NIS 5.4878
87 2GJN FMN 5.4878
88 1VHN FMN 5.66038
89 5TCI MLI 5.7971
90 2NLI FMN 5.97826
91 2NLI LAC 5.97826
92 1SW0 PGA 6.04839
93 5AHN IMP 6.13497
94 1GTE FMN 6.19946
95 1GTE IUR 6.19946
96 3MJY IJZ 6.35838
97 3MJY FMN 6.35838
98 4EWN 0VR 6.469
99 5LWY OLB 6.72269
100 4MZU TDR 6.73077
101 2Y88 2ER 6.96721
102 2GBB CIT 7.05128
103 1TRD PGH 7.2
104 1A2C 34H LEU PRJ OAR 7.33591
105 5A5W GUO 7.90514
106 1OVD ORO 8.36013
107 1OVD FMN 8.36013
108 4F4S EFO 9.21053
109 3TAO PGH 9.3633
110 1GXU 2HP 9.89011
111 4NAE 1GP 10.2222
112 4LO2 GAL BGC 10.473
113 3WFD AXO 10.6667
114 2FLI DX5 10.9091
115 4UTU LRY 11.3537
116 4UTW RFW 11.3537
117 3FYP PEP 18.5714
118 3QH2 3NM 19.0045
119 4YMZ 13P 19.1235
120 1VKF CIT 19.6809
121 4WQQ MAN 19.8582
122 3W9Z FMN 20.4969
123 4QNW FMN 29.6496
124 4M5P FMN 30.1887
125 2HSA FMN 30.4582
126 2GOU FMN 30.6849
127 4JIQ 1L5 30.7278
128 4JIQ FMN 30.7278
129 1ICP FMN 31.8059
130 4TMC FMN 31.8059
131 4TMC HBA 31.8059
132 2Q3O FMN 32.345
133 3ATY FMN 36.6577
134 1DJN FMN 39.8922
135 1PS9 FMN 41.5094
136 2Q3R FMN 42.3181
137 2R14 FMN 46.3612
138 2R14 TXD 46.3612
139 4A3U FMN 48.324
Pocket No.: 2; Query (leader) PDB : 5OCS; Ligand: CIT; Similar sites found with APoc: 1
This union binding pocket(no: 2) in the query (biounit: 5ocs.bio2) has 6 residues
No: Leader PDB Ligand Sequence Similarity
1 2HSA FMN 30.4582
Pocket No.: 3; Query (leader) PDB : 5OCS; Ligand: CIT; Similar sites found with APoc: 23
This union binding pocket(no: 3) in the query (biounit: 5ocs.bio3) has 7 residues
No: Leader PDB Ligand Sequence Similarity
1 4JGP PYR None
2 1ZPT FAD 1.97368
3 4CQE CQE 2.15827
4 4YUW S4M 2.30263
5 4YUW 4JU 2.30263
6 4X7Y SAH 2.91971
7 5ZEC NAP 3.21637
8 6EQS BV8 4.36364
9 1QFY NAP 5.19481
10 1QFY FAD 5.19481
11 6BSX E7S 6.74157
12 6BSX GDP 6.74157
13 2PT9 S4M 7.78816
14 2PT9 2MH 7.78816
15 5O96 SAM 8.16327
16 3GE7 AFQ 8.35579
17 4X7G NAP 8.36653
18 2I7C AAT 8.83392
19 1GRN GDP 9.42408
20 1HXD BTN 9.65732
21 5UMY TNN 12.1429
22 4TMC FMN 31.8059
23 4TMC HBA 31.8059
Pocket No.: 4; Query (leader) PDB : 5OCS; Ligand: FMN; Similar sites found with APoc: 55
This union binding pocket(no: 4) in the query (biounit: 5ocs.bio3) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 4MPO AMP None
2 2ZQO NGA 1.53846
3 5FWJ MMK 1.61725
4 3KDN CAP 1.61725
5 5LX9 OLB 1.76056
6 5CXX FER 1.81818
7 4UP4 GAL NAG 1.88679
8 4CNK MEU 2.15633
9 1W8S FBP 2.28137
10 4PXE GLV 2.42588
11 1ADO 13P 2.47934
12 4Z1D PEP 2.53623
13 1YFS ALA 2.96496
14 6AC9 ANP 2.97297
15 1DQX BMP 3.37079
16 2TPS TPS 3.52423
17 1O5Q PYR 3.60656
18 4C1K PEP 3.81679
19 4HKP TKW 3.84615
20 4HKP 16B 3.84615
21 1FDJ 2FP 3.85675
22 2C6Q IMP 3.9886
23 3MI2 PFU 4.30108
24 4A91 GLU 4.36242
25 2YP9 SIA CMO 4.58221
26 3VKX T3 4.5977
27 2QCD U5P 4.61538
28 1GYM MYG 4.69799
29 4IXH IMP 4.98615
30 1RZM PEP 5.02959
31 3TFC PEP 5.12129
32 3CTL S6P 5.19481
33 3O01 DXC 5.19481
34 6A46 DCM 5.46875
35 5ZZO FLC 5.47264
36 3U6W KIV 5.66038
37 5LUB 3Y7 5.72519
38 2G30 ALA ALA PHE 5.81395
39 5M90 JIF 5.92992
40 1GVF PGH 5.94406
41 1DBT U5P 6.27615
42 2JE7 XMM 7.11297
43 1P4V GLY 7.11864
44 2GNM MAN 7.14286
45 5AHM IMP 7.5
46 5FUI APY 7.57576
47 4OHB 5HM 7.89474
48 2OS2 OGA 9.7035
49 2YBP 2HG 9.7035
50 3GLC R5P 12.8814
51 6FA4 D1W 13.8728
52 5KK4 44E 14.5833
53 4QAG F95 18.0451
54 2P5B OGA 18.1818
55 2Q8E OGA 25
Pocket No.: 5; Query (leader) PDB : 5OCS; Ligand: CIT; Similar sites found with APoc: 4
This union binding pocket(no: 5) in the query (biounit: 5ocs.bio1) has 7 residues
No: Leader PDB Ligand Sequence Similarity
1 2OD9 A1R NCA 3.24675
2 3EXH TPP 4.25532
3 5VW2 NAP 4.43038
4 5VW2 FDA 4.43038
Pocket No.: 6; Query (leader) PDB : 5OCS; Ligand: FMN; Similar sites found with APoc: 4
This union binding pocket(no: 6) in the query (biounit: 5ocs.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 3NZ1 3NY 3.06513
2 5YJS SAL 4.85175
3 3RKR NAP 6.87023
4 1F9V ADP 8.64553
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