Receptor
PDB id Resolution Class Description Source Keywords
3IS2 2.3 Å NON-ENZYME: OTHER 2.3 ANGSTROM CRYSTAL STRUCTURE OF A CYS71 SULFENIC ACID FORM OF VIVID NEUROSPORA CRASSA PHOTORECEPTOR CIRCADIAN CLOCK FLAVIN SULFENIC ACID SIGNALING PROTEIN
Ref.: ILLUMINATING SOLUTION RESPONSES OF A LOV DOMAIN PROTEIN WITH PHOTOCOUPLED SMALL-ANGLE X-RAY SCATTERING. J.MOL.BIOL. V. 393 909 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FAD A:201;
B:201;
Valid;
Valid;
none;
none;
submit data
785.55 C27 H33 N9 O15 P2 Cc1cc...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3IS2 2.3 Å NON-ENZYME: OTHER 2.3 ANGSTROM CRYSTAL STRUCTURE OF A CYS71 SULFENIC ACID FORM OF VIVID NEUROSPORA CRASSA PHOTORECEPTOR CIRCADIAN CLOCK FLAVIN SULFENIC ACID SIGNALING PROTEIN
Ref.: ILLUMINATING SOLUTION RESPONSES OF A LOV DOMAIN PROTEIN WITH PHOTOCOUPLED SMALL-ANGLE X-RAY SCATTERING. J.MOL.BIOL. V. 393 909 2009
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 3IS2 - FAD C27 H33 N9 O15 P2 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 1068 families.
1 3IS2 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 3IS2 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FAD; Similar ligands found: 119
No: Ligand ECFP6 Tc MDL keys Tc
1 FAS 1 1
2 FAD 1 1
3 FAY 0.859259 0.9875
4 RFL 0.852941 0.963855
5 6FA 0.794118 0.987654
6 DAL FAD PER 0.772414 0.951807
7 FAE 0.751773 0.987654
8 SFD 0.651007 0.860215
9 FDA 0.641892 0.906977
10 FNK 0.602564 0.876405
11 62F 0.572327 0.939024
12 F2N 0.566265 0.886364
13 FMN 0.543307 0.876543
14 FA9 0.526316 0.939759
15 6YU 0.516304 0.860215
16 CNV FAD 0.511905 0.908046
17 P6G FDA 0.511628 0.908046
18 FAD NBT 0.508876 0.83871
19 A2D 0.504065 0.875
20 P5F 0.491329 0.941176
21 FAD CNX 0.488506 0.8125
22 APR 0.488372 0.851852
23 AR6 0.488372 0.851852
24 AGS 0.484615 0.811765
25 SAP 0.484615 0.811765
26 M33 0.484375 0.864198
27 BA3 0.484127 0.875
28 FAD NBA 0.480663 0.802083
29 ATP 0.48062 0.851852
30 B4P 0.480315 0.875
31 ADP 0.480315 0.851852
32 AP5 0.480315 0.875
33 ANP 0.477273 0.831325
34 AQP 0.476923 0.851852
35 5FA 0.476923 0.851852
36 48N 0.469388 0.902439
37 OAD 0.467626 0.876543
38 GTA 0.465753 0.892857
39 AN2 0.465116 0.841463
40 AD9 0.462121 0.831325
41 3OD 0.460993 0.876543
42 RBF 0.460938 0.790123
43 FB0 0.460606 0.835165
44 139 0.460526 0.858824
45 AP0 0.46 0.835294
46 A22 0.459854 0.864198
47 ACP 0.458015 0.853659
48 8QN 0.456522 0.864198
49 PRX 0.454545 0.831325
50 A1R 0.453237 0.86747
51 G3A 0.452055 0.902439
52 T5A 0.45098 0.872093
53 G5P 0.44898 0.902439
54 ATF 0.448529 0.821429
55 50T 0.44697 0.819277
56 ACQ 0.444444 0.853659
57 PAJ 0.442857 0.847059
58 ADQ 0.442857 0.853659
59 5AL 0.441176 0.864198
60 ADX 0.439394 0.775281
61 CA0 0.439394 0.853659
62 A4P 0.437909 0.831461
63 25L 0.4375 0.864198
64 P33 FDA 0.436464 0.817204
65 5SV 0.435714 0.793103
66 TXE 0.434211 0.890244
67 OMR 0.434211 0.818182
68 ABM 0.434109 0.829268
69 A 0.433071 0.82716
70 AMP 0.433071 0.82716
71 4AD 0.432624 0.855422
72 ADJ 0.432258 0.818182
73 BIS 0.430556 0.802326
74 SRA 0.429688 0.788235
75 AFH 0.42953 0.825581
76 TXD 0.427632 0.890244
77 NXX 0.427632 0.865854
78 UP5 0.427632 0.878049
79 DND 0.427632 0.865854
80 6V0 0.427632 0.857143
81 SRP 0.42446 0.843373
82 PR8 0.423611 0.837209
83 TAT 0.423358 0.821429
84 AMO 0.422535 0.865854
85 PTJ 0.42069 0.835294
86 FYA 0.42069 0.864198
87 TXA 0.42069 0.865854
88 CNA 0.420382 0.865854
89 00A 0.41958 0.823529
90 AHX 0.41958 0.835294
91 MAP 0.41844 0.811765
92 NAI 0.418301 0.845238
93 AU1 0.41791 0.831325
94 AP2 0.416667 0.843373
95 A12 0.416667 0.843373
96 25A 0.415493 0.851852
97 AMP MG 0.415385 0.785714
98 COD 0.415094 0.842697
99 ADP BEF 0.414815 0.77907
100 BEF ADP 0.414815 0.77907
101 4TC 0.412903 0.879518
102 APC 0.411765 0.843373
103 NB8 0.410959 0.835294
104 ME8 0.410959 0.806818
105 1ZZ 0.410959 0.806818
106 4UW 0.409091 0.825581
107 NAX 0.409091 0.837209
108 RBY 0.408759 0.843373
109 ADV 0.408759 0.843373
110 ADP MG 0.407407 0.797619
111 P1H 0.405882 0.818182
112 OOB 0.405594 0.864198
113 A A 0.40411 0.829268
114 LAD 0.40411 0.825581
115 UPA 0.403846 0.86747
116 4UU 0.401316 0.833333
117 A3D 0.401235 0.876543
118 DLL 0.4 0.864198
119 XAH 0.4 0.806818
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3IS2; Ligand: FAD; Similar sites found: 126
This union binding pocket(no: 1) in the query (biounit: 3is2.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4WVW SLT 0.005629 0.44138 None
2 4XBT 3ZQ 0.003862 0.44067 None
3 1DZK PRZ 0.002691 0.4396 None
4 3KP6 SAL 0.01562 0.43788 None
5 4XBT FLC 0.004615 0.43265 None
6 1UO5 PIH 0.01405 0.42069 None
7 4GGZ BTN 0.01084 0.4187 None
8 1SN0 T44 0.01163 0.41721 None
9 3ITA AIC 0.02343 0.41424 None
10 3GWN FAD 0.005965 0.41287 None
11 1YYE 196 0.01241 0.41205 None
12 4O4Z N2O 0.03968 0.40752 None
13 1GT4 UNA 0.01364 0.40656 None
14 5E89 TD2 0.01408 0.40592 None
15 4A91 GLU 0.01826 0.40063 None
16 4IMO PWZ 0.007021 0.44633 1.2987
17 1FHX 4IP 0.02813 0.40971 1.55039
18 5AIG VPR 0.0122 0.42018 1.6
19 3T4L ZEA 0.001207 0.4515 1.94805
20 3QCQ 3Q0 0.006112 0.43205 1.94805
21 4CNO 9PY 0.03087 0.40756 1.94805
22 2IF8 ADP 0.03115 0.40735 1.94805
23 2Z77 HE7 0.006112 0.4124 2.15827
24 3T2W BTN 0.01082 0.42281 2.45902
25 3R3V FAH 0.03362 0.40496 2.5974
26 4QCK ASD 0.004534 0.43302 3.24675
27 2P41 G1G 0.01351 0.42664 3.24675
28 4MGA 27L 0.01704 0.42296 3.24675
29 3JQ3 ADP 0.01083 0.42278 3.24675
30 2QA8 GEN 0.008043 0.42109 3.24675
31 3RGA LSB 0.007048 0.42003 3.24675
32 4I94 ANP 0.007049 0.42002 3.24675
33 4MG8 27J 0.01174 0.41321 3.24675
34 4NFN 2KC 0.01616 0.4031 3.24675
35 4MGD 27N 0.01927 0.40285 3.24675
36 1NF8 BOG 0.002498 0.48013 3.8961
37 1ZOY UQ1 0.003326 0.46197 3.8961
38 2WA4 069 0.003349 0.44371 3.8961
39 2OVW CBI 0.007467 0.44026 3.8961
40 2BCG GER 0.01061 0.42756 3.8961
41 1U6R ADP 0.009259 0.41097 3.8961
42 3PUR 2HG 0.002547 0.46734 4.54545
43 4OKD GLC GLC GLC 0.01929 0.42449 4.54545
44 4L4J NAG NAG BMA MAN NAG 0.0156 0.41578 4.54545
45 2PX8 MGT 0.02385 0.40549 4.54545
46 3T58 FAD 0.001916 0.40313 4.54545
47 4CPH LH4 0.01849 0.40372 4.72441
48 2IYG FMN 0.0008648 0.47246 4.83871
49 4JH6 FCN 0.009464 0.43012 5.07246
50 2GC0 PAN 0.004765 0.4242 5.19481
51 4L6H HCS 0.02065 0.41695 5.19481
52 3WXL ADP 0.02375 0.41208 5.19481
53 4PBG BGP 0.02814 0.40564 5.19481
54 4B1L FRU 0.03165 0.40319 5.19481
55 5A5W GUO 0.007063 0.40303 5.19481
56 3EXS 5RP 0.02916 0.40106 5.19481
57 2CB8 MYA 0.02038 0.42068 5.74713
58 2CHG ANP 0.00329 0.4208 5.84416
59 1TV5 N8E 0.01849 0.41941 5.84416
60 3DOO SKM 0.01868 0.41854 5.84416
61 3LGG CFE 0.009589 0.41743 5.84416
62 3IX9 MTX 0.01551 0.41106 5.84416
63 1SBR VIB 0.02795 0.40986 5.84416
64 3WG3 A2G GAL NAG FUC 0.03499 0.40669 5.84416
65 2PYW SR1 0.03489 0.40529 5.84416
66 1WDA BAG 0.02913 0.40486 5.84416
67 2J5B TYE 0.03179 0.40409 5.84416
68 2ET1 GLV 0.0417 0.40118 5.84416
69 1OGX EQU 0.01797 0.40431 6.10687
70 4N14 WR7 0.002009 0.45983 6.49351
71 2XN5 FUN 0.006377 0.43434 6.49351
72 5LX9 OLB 0.0101 0.41635 6.49351
73 2HK9 SKM 0.02746 0.41021 6.49351
74 1XVB 3BR 0.01978 0.40959 6.49351
75 4D4U FUC NDG GAL FUC 0.04051 0.40255 6.49351
76 2VD9 IN5 0.01831 0.40054 6.49351
77 2ARC ARA 0.002368 0.46106 7.14286
78 3I27 SID 0.01629 0.42234 7.14286
79 2C9O ADP 0.004224 0.41946 7.14286
80 4I3G BGC 0.02791 0.40583 7.14286
81 3GQT UFO 0.02435 0.40138 7.14286
82 1C1L GAL BGC 0.0287 0.40551 7.29927
83 1UGY GLA GLC 0.008898 0.41883 7.5188
84 3A16 PXO 0.0136 0.42603 7.79221
85 3ZGJ RMN 0.03425 0.40514 7.79221
86 4Z28 BTN 0.01104 0.42236 8.20895
87 1EPB REA 0.0007427 0.46573 8.44156
88 1M2Z BOG 0.005375 0.45869 8.44156
89 1KC7 PPR 0.03266 0.40042 8.44156
90 4OCT AKG 0.0306 0.4 8.44156
91 1E4I NFG 0.005745 0.43582 9.09091
92 2HHP FLC 0.0005369 0.47696 9.74026
93 4RW3 PLM 0.02048 0.43624 9.74026
94 4EKV BTN 0.008178 0.42471 9.74026
95 1NQ7 HIS LYS ILE LEU HIS ARG LEU LEU GLN GLU 0.01896 0.41454 10.3896
96 4G4P GLN 0.0367 0.40353 10.3896
97 1AUA BOG 0.03958 0.40178 10.3896
98 4FFG LBS 0.02318 0.40981 11.039
99 2EB5 OXL 0.04007 0.40244 11.039
100 3MA0 XYP 0.01557 0.42407 12.3377
101 4U0W 16G 0.007607 0.41489 12.3377
102 4QDF 30Q 0.01536 0.40414 12.3377
103 1KAR HSM 0.03713 0.40513 12.987
104 3NNT DQA 0.02426 0.40511 14.2857
105 4D1J DGJ 0.0113 0.43075 14.9351
106 3D91 REM 0.04391 0.40901 15.5844
107 2Q8H TF4 0.008553 0.43628 16.2338
108 1KJ1 MAN 0.02252 0.41613 17.4312
109 3FAL REA 0.01355 0.41788 17.5325
110 5BVE 4VG 0.006851 0.41778 18.1818
111 3H0L ADP 0.03424 0.4012 18.8312
112 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.007036 0.46086 19.4805
113 3B6R ADP 0.007211 0.41956 19.4805
114 3QCP FAD 0.004503 0.40301 20.1299
115 4M26 AKG 0.03871 0.40293 20.1299
116 2ZHL NAG GAL GAL NAG 0.02124 0.40431 22.973
117 2QS8 MET 0.03565 0.40029 24.026
118 3EWK FAD 0.00002145 0.4557 27.9221
119 4GCZ FMN 0.00000000000001887 0.72873 42.8571
120 2WKQ FMN 0.0000000000003046 0.87706 44.1558
121 4R38 RBF 0.0000000000005869 0.85196 44.2857
122 2Z6D FMN 0.0000000000001849 0.88678 45.3846
123 2PR5 FMN 0.00000000000004119 0.91599 45.4545
124 3T50 FMN 0.0000000000000745 0.90445 47.6562
125 2Z6C FMN 0.0000000000002418 0.88155 48.062
126 3P7N FMN 0.00000000001369 0.80307 48.7013
127 2GJ3 FAD 0.000004559 0.55582 50
Pocket No.: 2; Query (leader) PDB : 3IS2; Ligand: FAD; 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: 3is2.bio1) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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