Receptor
PDB id Resolution Class Description Source Keywords
3T50 1.64 Å EC: 2.7.13.3 X-RAY STRUCTURE OF THE LOV DOMAIN FROM THE LOV-HK SENSORY PR BRUCELLA ABORTUS (DARK STATE). BRUCELLA MELITENSIS PAS SUPERFAMILY BLUE-LIGHT PHOTORECEPTOR FMN BINDING TRAN
Ref.: THE BETA-SCAFFOLD OF THE LOV DOMAIN OF THE BRUCELLA LIGHT-ACTIVATED HISTIDINE KINASE IS A KEY ELEMENT F TRANSDUCTION J.MOL.BIOL. V. 420 112 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMN A:200;
B:201;
Valid;
Valid;
none;
none;
submit data
456.344 C17 H21 N4 O9 P Cc1cc...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3T50 1.64 Å EC: 2.7.13.3 X-RAY STRUCTURE OF THE LOV DOMAIN FROM THE LOV-HK SENSORY PR BRUCELLA ABORTUS (DARK STATE). BRUCELLA MELITENSIS PAS SUPERFAMILY BLUE-LIGHT PHOTORECEPTOR FMN BINDING TRAN
Ref.: THE BETA-SCAFFOLD OF THE LOV DOMAIN OF THE BRUCELLA LIGHT-ACTIVATED HISTIDINE KINASE IS A KEY ELEMENT F TRANSDUCTION J.MOL.BIOL. V. 420 112 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 3T50 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 3T50 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
50% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 141 families.
1 2PR5 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 1N9L - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 1N9N - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 3T50 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
5 2Z6C - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
6 4EES - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
7 4EET - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
8 4NXE - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
9 4EER - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
10 4NXG - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
11 4NXF - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
12 4EEP - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
13 4EEU - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
14 2V1A - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
15 2V0U - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
16 5DKK - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
17 2Z6D - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
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
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3T50; Ligand: FMN; Similar sites found: 128
This union binding pocket(no: 1) in the query (biounit: 3t50.bio3) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1DZK PRZ 0.0009696 0.44579 None
2 2IYG FMN 0.0001751 0.44361 None
3 1LRI CLR 0.001979 0.43128 None
4 2X34 UQ8 0.00835 0.42795 None
5 1MDC PLM 0.002215 0.42738 None
6 5HV0 AKG 0.0007296 0.42531 None
7 4G31 0WH 0.005901 0.42166 None
8 5AIG VPR 0.008591 0.41951 None
9 2GJ5 VD3 0.009487 0.41674 None
10 1ERB ETR 0.006458 0.41325 None
11 5IXH OTP 0.01909 0.40738 None
12 5IXG OTP 0.02165 0.40736 None
13 2YIP YIO 0.01686 0.40694 None
14 3RV5 DXC 0.008171 0.40562 None
15 3EW2 BTN 0.002101 0.40224 None
16 4WHZ 3NL 0.01556 0.41505 1.5625
17 5U9J GER 0.0006065 0.41019 1.5625
18 4JNJ BTN 0.003848 0.423 1.73913
19 5EW9 5VC 0.03015 0.42571 2.34375
20 3A6T 8OG 0.003239 0.42227 2.34375
21 1D6H COA 0.0283 0.40097 2.34375
22 3G5D 1N1 0.01278 0.42387 3.125
23 1VJY 460 0.00581 0.42072 3.125
24 5HA0 LTD 0.004291 0.41968 3.125
25 3T58 FAD 0.01065 0.40751 3.125
26 4YZC STU 0.0168 0.40417 3.125
27 1EPB REA 0.0005635 0.45636 3.90625
28 5BVE 4VG 0.0175 0.42071 3.90625
29 1DY4 SNP 0.02159 0.41688 3.90625
30 2Z77 HE7 0.005304 0.40724 3.90625
31 2GC0 PAN 0.003712 0.40699 3.90625
32 5DQ8 FLF 0.0116 0.40582 3.90625
33 4BJ8 BTN 0.003332 0.40569 3.90625
34 1X0P FAD 0.0001966 0.45003 4.6875
35 5DRB 5FJ 0.008051 0.42693 4.6875
36 1UWK URO 0.009185 0.42597 4.6875
37 1UWK NAD 0.009185 0.42597 4.6875
38 5D48 L96 0.003653 0.42279 4.6875
39 1OLM VTQ 0.004341 0.41946 4.6875
40 3VV5 SLZ 0.007004 0.41935 4.6875
41 2E56 MYR 0.006352 0.41768 4.6875
42 4N14 WR7 0.005376 0.41365 4.6875
43 2JIG PD2 0.0005599 0.41123 4.6875
44 3TKI S25 0.02265 0.41033 4.6875
45 4MNS 2AX 0.02204 0.40861 4.6875
46 4WVO 3UZ 0.009205 0.40637 4.6875
47 5IR4 ZPE 0.02355 0.40306 4.6875
48 3UU7 2OH 0.02311 0.4023 4.6875
49 1GQG DCD 0.002952 0.42192 5.46875
50 5DEY 59T 0.01341 0.42135 5.46875
51 5JGA 6KC 0.00855 0.41309 5.46875
52 2ADA HPR 0.003604 0.40977 5.46875
53 1U6R ADP 0.003507 0.4086 5.46875
54 2Y3S TIR 0.003493 0.40675 5.46875
55 4OIV XX9 0.01719 0.40674 5.46875
56 2CHG ANP 0.001148 0.43795 6.25
57 1QY1 PRZ 0.001626 0.43139 6.25
58 1M15 ARG 0.004164 0.42981 6.25
59 1M15 ADP 0.004164 0.42981 6.25
60 2XMY CDK 0.02032 0.41945 6.25
61 3WYJ H78 0.03468 0.40852 6.25
62 4TWP AXI 0.02066 0.40663 6.25
63 3KMZ EQO 0.008586 0.40628 6.25
64 4H07 IPH 0.01191 0.40403 6.25
65 2A4W BLM 0.01246 0.40182 6.25
66 2YY7 NAD 0.01594 0.40075 6.25
67 4U0W 16G 0.005367 0.40019 6.25
68 5UEX 89D 0.01151 0.40109 6.42202
69 3KDU NKS 0.006695 0.42483 6.85921
70 4BVA T3 0.004403 0.43436 7.03125
71 2WA4 069 0.003561 0.42891 7.03125
72 4XTX 590 0.004033 0.42661 7.03125
73 4BG4 ADP 0.001307 0.42643 7.03125
74 1SR7 MOF 0.005878 0.42049 7.03125
75 5U98 1KX 0.01887 0.41844 7.03125
76 5IF4 6AK 0.01194 0.41211 7.03125
77 4E93 GUI 0.01309 0.40465 7.03125
78 5EOB 5QQ 0.03619 0.40116 7.03125
79 1KGI T4A 0.007864 0.40492 7.08661
80 5MBC FMN 0.0004256 0.4431 7.8125
81 2X32 OTP 0.006943 0.43176 7.8125
82 3RGA LSB 0.001662 0.41597 7.8125
83 5JNN 6LM 0.006291 0.40919 7.8125
84 4MA6 28E 0.0007854 0.40752 7.8125
85 3EWC MCF 0.008281 0.40548 7.8125
86 1QFT HSM 0.008295 0.4039 7.8125
87 1YRX FMN 0.0002506 0.45144 8.26446
88 4JH6 FCN 0.006919 0.42417 8.59375
89 3VQ2 LP4 LP5 MYR DAO 0.01446 0.41309 8.59375
90 1W6P NDG GAL 0.01159 0.40275 8.59375
91 2XVD AS6 0.01274 0.4014 8.59375
92 4QCK ASD 0.003098 0.40134 8.59375
93 3W68 VIV 0.004903 0.41228 9.375
94 2YNE YNE 0.04082 0.40779 9.375
95 2YNE NHW 0.04082 0.40779 9.375
96 1T36 ADP 0.01068 0.40347 9.375
97 2C4I BTN 0.004116 0.40115 9.375
98 2C9O ADP 0.002033 0.42525 10.1562
99 5MKG C2E 0.006282 0.4108 10.1562
100 1J0D 5PA 0.008994 0.40538 10.1562
101 4XV1 904 0.01538 0.40263 10.1562
102 1ZOY UQ1 0.005725 0.43543 10.6796
103 1Y0G 8PP 0.02143 0.405 10.9375
104 3E85 BSU 0.0215 0.40217 10.9375
105 3E8N VRA 0.02728 0.40089 10.9375
106 3E8N ATP 0.02728 0.40089 10.9375
107 5IH9 6BF 0.01082 0.41192 11.0448
108 1ZHX HC3 0.005066 0.41648 11.7188
109 3QCQ 3Q0 0.04685 0.41019 11.7188
110 1PS9 FAD 0.02315 0.40341 11.7188
111 1WUB OTP 0.004374 0.43755 12.3596
112 2BYC FMN 0.0005367 0.4623 12.5
113 4NW6 2NS 0.009172 0.4117 12.5
114 4QDC ASD 0.003871 0.40203 12.5
115 5HCY 60D 0.009996 0.42066 13.2812
116 3FW4 CAQ 0.005413 0.4152 13.2812
117 4XT2 43L 0.0003532 0.46223 13.6752
118 3B6R ADP 0.004685 0.41507 14.0625
119 5APJ 76E 0.01403 0.40081 17.1875
120 4UAL 3FV 0.001846 0.421 17.9688
121 4OAS 2SW 0.008291 0.41244 19.5312
122 3KRR DQX 0.04241 0.40296 23.4375
123 4WN5 MVC 0.003434 0.41905 37.3913
124 4WUJ FMN 0.0000000000003482 0.84238 44.5312
125 5SVV FMN 0.00000000000001033 0.91298 46.0938
126 4HIA FMN 0.00000000001535 0.81776 46.875
127 3IS2 FAD 0.0000000000000745 0.90445 47.6562
128 3D72 FAD 0.00000000000008593 0.90852 48.4375
Pocket No.: 2; Query (leader) PDB : 3T50; Ligand: FMN; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3t50.bio3) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3T50; Ligand: FMN; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3t50.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3T50; Ligand: FMN; Similar sites found: 34
This union binding pocket(no: 4) in the query (biounit: 3t50.bio2) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3JRS A8S 0.007522 0.40244 None
2 5L2J 6UL 0.03676 0.40726 3.125
3 2BSA FAD 0.02851 0.40549 3.125
4 2BSA NAP 0.033 0.40311 3.125
5 3L5R 47X 0.046 0.4106 4.09836
6 4OMJ 2TX 0.007462 0.41701 4.6875
7 1ZM1 BGC BGC BGC 0.003415 0.40359 4.6875
8 2BJ4 OHT 0.00696 0.40213 4.6875
9 3FUR Z12 0.01134 0.42075 5.46875
10 3KV5 OGA 0.01068 0.4158 5.46875
11 3RGZ BLD 0.008304 0.40763 5.46875
12 3RDO BTN 0.003133 0.40296 5.46875
13 2AIB ERG 0.001536 0.4395 6.12245
14 5B4B LP5 0.006895 0.41475 6.25
15 2NNQ T4B 0.01645 0.40664 6.25
16 5X8Q 82R 0.008625 0.40153 6.25
17 5NTW 98N 0.01256 0.40031 6.25
18 4EKV BTN 0.002445 0.40399 7.03125
19 4MNP SLB 0.01402 0.40083 7.03125
20 5FS0 5JC 0.02007 0.40117 7.8125
21 5ECP ATP 0.02364 0.40118 8.59375
22 5EYP LOC 0.007796 0.40346 9.375
23 4B0T ADP 0.005221 0.41435 10.1562
24 1JL0 PUT 0.02424 0.40373 10.1562
25 4CQE CQE 0.007298 0.40301 10.1562
26 2HFN FMN 0.0005514 0.45206 10.4575
27 3G08 FEE 0.03942 0.40003 10.9375
28 5FLJ QUE 0.009112 0.40048 11.7188
29 4UWJ MYA 0.04242 0.40414 13.2812
30 4UWJ 7L5 0.04242 0.40414 13.2812
31 3Q8G PEE 0.03926 0.40012 13.2812
32 3GFZ FMN 0.001233 0.41258 15.625
33 5MZI FAD 0.04275 0.40156 15.625
34 5MZI FYK 0.04399 0.40156 15.625
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