Receptor
PDB id Resolution Class Description Source Keywords
5XLX 1.97 Å EC: 2.1.1.80 CRYSTAL STRUCTURE OF THE C-TERMINAL DOMAIN OF CHER1 CONTAINI PSEUDOMONAS AERUGINOSA (STRAIN ATCC 1522644 / CIP 104116 / JCM 14847 / LMG 12228 / 1C / PRS 101 /ORGANISM_TAXID: 208964 SIGNALING METHYLTRANSFERASE TRANSFERASE
Ref.: STRUCTURAL BASIS FOR THE REGULATION OF CHEMOTAXIS B THE PRESENCE OF C-DI-GMP ACTA CRYSTALLOGR D STRUCT V. 73 683 2017 BIOL
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SAH C:301;
A:301;
D:301;
B:301;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
384.411 C14 H20 N6 O5 S c1nc(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5XLX 1.97 Å EC: 2.1.1.80 CRYSTAL STRUCTURE OF THE C-TERMINAL DOMAIN OF CHER1 CONTAINI PSEUDOMONAS AERUGINOSA (STRAIN ATCC 1522644 / CIP 104116 / JCM 14847 / LMG 12228 / 1C / PRS 101 /ORGANISM_TAXID: 208964 SIGNALING METHYLTRANSFERASE TRANSFERASE
Ref.: STRUCTURAL BASIS FOR THE REGULATION OF CHEMOTAXIS B THE PRESENCE OF C-DI-GMP ACTA CRYSTALLOGR D STRUCT V. 73 683 2017 BIOL
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 5XLX - SAH C14 H20 N6 O5 S c1nc(c2c(n....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 5XLX - SAH C14 H20 N6 O5 S c1nc(c2c(n....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1BC5 - SAH C14 H20 N6 O5 S c1nc(c2c(n....
2 1AF7 - SAH C14 H20 N6 O5 S c1nc(c2c(n....
3 5XLX - SAH C14 H20 N6 O5 S c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SAH; Similar ligands found: 197
No: Ligand ECFP6 Tc MDL keys Tc
1 SAH 1 1
2 5X8 0.759494 0.969697
3 A7D 0.734177 0.926471
4 TT8 0.709302 0.970588
5 SXZ 0.692308 0.916667
6 DSH 0.692308 0.914286
7 DTA 0.666667 0.857143
8 3DH 0.662338 0.869565
9 S8M 0.655556 0.901408
10 SFG 0.635294 0.954545
11 SA8 0.62069 0.915493
12 EEM 0.617977 0.890411
13 MTA 0.615385 0.869565
14 SAI 0.613636 0.955882
15 S7M 0.586957 0.916667
16 36A 0.586538 0.90411
17 K15 0.583333 0.878378
18 RAB 0.573333 0.84058
19 ADN 0.573333 0.84058
20 XYA 0.573333 0.84058
21 62X 0.572917 0.855263
22 5CD 0.571429 0.852941
23 0UM 0.5625 0.876712
24 5N5 0.558442 0.84058
25 A4D 0.551282 0.867647
26 SAM 0.537634 0.916667
27 SSA 0.536842 0.712644
28 SMM 0.536842 0.88
29 KB1 0.534653 0.902778
30 A5D 0.532609 0.857143
31 SIB 0.53125 0.928571
32 EP4 0.530864 0.819444
33 DSZ 0.530612 0.732558
34 GSU 0.53 0.752941
35 AMP 0.529412 0.763158
36 A 0.529412 0.763158
37 5CA 0.525773 0.712644
38 ME8 0.524752 0.8125
39 M2T 0.52439 0.821918
40 6RE 0.523256 0.824324
41 GJV 0.522727 0.813333
42 AAT 0.515789 0.863014
43 LSS 0.515152 0.696629
44 KAA 0.514852 0.727273
45 J7C 0.511364 0.835616
46 A5A 0.510417 0.697674
47 SON 0.505495 0.805195
48 SRP 0.505155 0.805195
49 5AL 0.5 0.779221
50 VMS 0.5 0.681818
51 KH3 0.5 0.866667
52 ADX 0.5 0.694118
53 CA0 0.5 0.769231
54 AMP MG 0.5 0.74359
55 AMO 0.5 0.805195
56 54H 0.5 0.681818
57 AHX 0.49505 0.753086
58 TSB 0.494949 0.689655
59 53H 0.494949 0.674157
60 G5A 0.494737 0.712644
61 A2D 0.494382 0.74359
62 ABM 0.494382 0.74359
63 ZAS 0.494253 0.808219
64 A6D 0.490196 0.759494
65 8QN 0.49 0.779221
66 GEK 0.49 0.956522
67 GAP 0.489583 0.769231
68 A3S 0.48913 0.884058
69 AN2 0.48913 0.734177
70 S4M 0.488889 0.831169
71 SRA 0.488636 0.746835
72 LAD 0.485437 0.810127
73 52H 0.484848 0.674157
74 A12 0.483516 0.759494
75 BA3 0.483516 0.74359
76 AP2 0.483516 0.759494
77 AOC 0.483146 0.842857
78 NEC 0.483146 0.788732
79 Y3J 0.481481 0.768116
80 NVA LMS 0.480392 0.696629
81 VRT 0.479167 0.861111
82 50T 0.478723 0.734177
83 5AS 0.478261 0.655556
84 B4P 0.478261 0.74359
85 ADP 0.478261 0.74359
86 AP5 0.478261 0.74359
87 A3N 0.477778 0.830986
88 YSA 0.476636 0.712644
89 XAH 0.476636 0.768293
90 0XU 0.473684 0.897059
91 WAQ 0.471154 0.807692
92 NSS 0.470588 0.712644
93 5AD 0.468354 0.791045
94 ADP MG 0.468085 0.734177
95 AU1 0.468085 0.725
96 M33 0.468085 0.734177
97 MAO 0.467391 0.797468
98 TXA 0.466667 0.759494
99 A3G 0.466667 0.871429
100 NB8 0.466667 0.775
101 3AM 0.465909 0.727273
102 DAL AMP 0.465347 0.779221
103 ATP 0.463158 0.74359
104 ADP BEF 0.463158 0.716049
105 A3T 0.463158 0.842857
106 BEF ADP 0.463158 0.716049
107 ACP 0.463158 0.746835
108 7D7 0.4625 0.785714
109 LEU LMS 0.461538 0.677778
110 APC 0.458333 0.759494
111 AQP 0.458333 0.74359
112 APR 0.458333 0.766234
113 PRX 0.458333 0.746835
114 AR6 0.458333 0.766234
115 5FA 0.458333 0.74359
116 IOT 0.456897 0.761905
117 4AD 0.456311 0.794872
118 PAJ 0.456311 0.722892
119 WSA 0.45614 0.72093
120 FA5 0.453704 0.805195
121 YAP 0.453704 0.794872
122 RBY 0.453608 0.782051
123 ADV 0.453608 0.782051
124 ADP PO3 0.453608 0.763158
125 AD9 0.453608 0.725
126 SAP 0.453608 0.728395
127 AGS 0.453608 0.728395
128 PTJ 0.45283 0.731707
129 MHZ 0.452632 0.797468
130 00A 0.451923 0.740741
131 A3P 0.451613 0.74026
132 YLP 0.451327 0.771084
133 7MD 0.45045 0.768293
134 ALF ADP 0.45 0.707317
135 ADP ALF 0.45 0.707317
136 ATP MG 0.44898 0.734177
137 2VA 0.447917 0.819444
138 OOB 0.446602 0.779221
139 ANP 0.444444 0.725
140 ACQ 0.444444 0.746835
141 TAT 0.444444 0.7375
142 P5A 0.443396 0.719101
143 7D5 0.443182 0.708861
144 ARG AMP 0.442478 0.759036
145 A1R 0.442308 0.7625
146 YLC 0.439655 0.790123
147 2AM 0.438202 0.717949
148 DLL 0.438095 0.779221
149 A22 0.436893 0.734177
150 D3Y 0.436893 0.859155
151 TYR AMP 0.436364 0.782051
152 ATF 0.435644 0.716049
153 MYR AMP 0.435185 0.746988
154 SO8 0.434343 0.808219
155 3UK 0.433962 0.769231
156 OAD 0.433962 0.769231
157 TAD 0.433628 0.765432
158 25A 0.432692 0.74359
159 ANP MG 0.431373 0.707317
160 VO4 ADP 0.431373 0.734177
161 ADP VO4 0.431373 0.734177
162 9SN 0.431193 0.731707
163 TYM 0.431034 0.805195
164 PR8 0.429907 0.8
165 ADQ 0.428571 0.746835
166 YLB 0.42735 0.771084
167 3OD 0.425926 0.769231
168 FYA 0.425926 0.779221
169 1ZZ 0.425926 0.746988
170 PPS 0.425743 0.674419
171 NVA 2AD 0.424242 0.808219
172 MAP 0.423077 0.707317
173 A2P 0.421053 0.727273
174 4YB 0.421053 0.735632
175 ADP BMA 0.420561 0.746835
176 5SV 0.419048 0.731707
177 3NZ 0.416667 0.824324
178 YLA 0.416667 0.771084
179 48N 0.413793 0.753086
180 LPA AMP 0.413793 0.768293
181 AYB 0.413223 0.761905
182 QQY 0.413043 0.696203
183 ACK 0.413043 0.710526
184 JB6 0.412844 0.7625
185 BIS 0.412844 0.719512
186 PAP 0.41 0.730769
187 OVE 0.408602 0.7125
188 4UV 0.40708 0.75
189 AMP DBH 0.40708 0.746835
190 3AD 0.406977 0.852941
191 AF3 ADP 3PG 0.40678 0.743902
192 OMR 0.40678 0.738095
193 LAQ 0.405172 0.768293
194 A A 0.40367 0.74359
195 7C5 0.403509 0.789474
196 7MC 0.403361 0.75
197 4UU 0.4 0.75
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5XLX; Ligand: SAH; Similar sites found: 101
This union binding pocket(no: 1) in the query (biounit: 5xlx.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3GU3 SAH 0.002452 0.44136 1.76056
2 5KOK SAH 0.0002037 0.45953 1.77305
3 3H2B SAH 0.0002519 0.45499 1.97044
4 2VDV SAM 0.003694 0.42382 2.03252
5 3I53 SAH 0.0003994 0.44077 2.10843
6 3OU2 SAH 0.0006925 0.4094 2.29358
7 4OBW SAM 0.0007423 0.44203 2.33463
8 3GWZ SAH 0.00005844 0.5065 2.48227
9 3GXO SAH 0.00009957 0.49013 2.48227
10 1KYZ SAH 0.0004015 0.45811 2.48227
11 5GM1 SAH 0.0000986 0.44901 2.48227
12 3VSE SAH 0.001819 0.44264 2.48227
13 4Y2H SAH 0.0119 0.41519 2.48227
14 4Y2H 49K 0.01667 0.40833 2.48227
15 2FK8 SAM 0.002651 0.40742 2.48227
16 2PXX SAH 0.0002266 0.45678 2.7907
17 4KIB SAH 0.004295 0.4052 2.83688
18 5X62 SAH 0.006835 0.40406 2.83688
19 1L1E SAH 0.006496 0.40155 2.83688
20 3O7W SAM 0.00009589 0.49663 3.19149
21 1RJD SAM 0.0001016 0.46339 3.19149
22 2EJU SAH 0.001044 0.43566 3.19149
23 4AZW SAM 0.00003336 0.49091 3.5461
24 2JJQ SAH 0.0009282 0.45138 3.5461
25 3G89 SAM 0.001235 0.44568 3.61446
26 3BXO SAM 0.0001573 0.48676 3.76569
27 4AZT SAM 0.00005458 0.49068 3.86643
28 1IM8 SAI 0.0009806 0.42479 3.90071
29 3T7S SAM 0.0007973 0.4407 4.10448
30 5BW4 SAM 0.00234 0.42451 4.11985
31 1G60 SAM 0.001837 0.41948 4.23077
32 2AOT SAH 0.0002191 0.47477 4.25532
33 3MQ2 SAH 0.001208 0.43712 4.58716
34 3DXY SAM 0.002827 0.43363 4.58716
35 3TKY SAH 0.0001289 0.47699 4.60993
36 4C4A SAH 0.005059 0.40141 4.60993
37 2ZFU SAH 0.002124 0.41017 4.65116
38 3EGI ADP 0.002325 0.45314 4.85437
39 1SQF SAM 0.002254 0.42132 4.96454
40 4ONQ SFG 0.002387 0.42025 4.96454
41 4QTU SAM 0.0007482 0.43533 5.28846
42 1G55 SAH 0.003764 0.40581 5.31915
43 1XTP SAI 0.0006424 0.44473 5.51181
44 4DCM SAM 0.006365 0.40908 5.67376
45 4DMG SAM 0.01131 0.40524 5.67376
46 1WG8 SAM 0.01018 0.40151 5.67376
47 5CQG 55C 0.02478 0.40008 5.67376
48 3P2E SAH 0.001503 0.41803 5.77778
49 2WA2 SAM 0.005055 0.40218 5.7971
50 2UYQ SAM 0.00007732 0.52924 6.02837
51 4KRG SAH 0.000708 0.4473 6.02837
52 1YXM ADE 0.003307 0.44311 6.02837
53 5XVK SAH 0.0004359 0.42646 6.02837
54 5XVQ SAH 0.000797 0.41618 6.02837
55 3GCZ SAM 0.005436 0.40488 6.02837
56 1NFQ NAI 0.01228 0.4071 6.15385
57 5CUQ NSC 0.01102 0.40927 6.36704
58 4NEC SAH 0.000297 0.46884 6.43939
59 3KO0 TFP 0.01331 0.40944 6.93069
60 3FZG SAM 0.00102 0.4448 7
61 2ZWA SAH 0.0001415 0.45064 7.0922
62 4E70 N7I 0.0003246 0.40247 7.0922
63 5MGZ SAH 0.0004825 0.44276 7.20339
64 5THY SAH 0.0000707 0.47055 7.44681
65 5THZ SAH 0.00007025 0.45658 7.44681
66 3JWH SAH 0.00004838 0.46868 7.8341
67 1VE3 SAM 0.0005427 0.44787 7.92952
68 3G2O SAM 0.00004949 0.49251 8.51064
69 2JHP SAH 0.002073 0.42683 8.51064
70 5M58 SAH 0.0002815 0.45217 8.69565
71 4IWN GEK 0.0003438 0.4297 8.73362
72 5E1M SAH 0.0001124 0.46221 9.12863
73 5F8F SFG 0.00006321 0.49898 9.21986
74 5JGL SAM 0.00009552 0.48546 9.57447
75 3LCV SAM 0.000007706 0.48991 9.60854
76 2A14 SAH 0.0009677 0.4198 9.88593
77 5DNK SAH 0.0004567 0.47654 9.92908
78 1KTG AMP 0.009322 0.42577 10.1449
79 1QZZ SAM 0.00007327 0.50199 10.2837
80 1XDS SAM 0.000139 0.48924 10.2837
81 4PNE SAH 0.00004001 0.46438 10.6383
82 5E9W SAH 0.0009764 0.45535 10.9929
83 5E8J SAH 0.0008843 0.45234 10.9929
84 3Q87 SAM 0.00178 0.40261 11.2
85 3FUU ADN 0.001564 0.42163 11.4391
86 2XVM SAH 0.00003255 0.51817 11.5578
87 3EVG SAH 0.004243 0.40951 11.6364
88 2EG5 SAH 0.00008643 0.4987 11.7021
89 3FRH SAH 0.00001032 0.53155 12.6482
90 4MPO AMP 0.004234 0.43411 13.0719
91 3VC1 SAH 0.0001748 0.44168 13.1206
92 3QOX SAH 0.003748 0.41909 13.1206
93 5GWX SAR 0.0002221 0.42365 13.8298
94 5GWX SAM 0.0002221 0.42365 13.8298
95 3OFK SAH 0.0002912 0.43925 13.8889
96 5MPT SAH 0.0000448 0.49436 14.539
97 4KRI SAH 0.0001767 0.45452 14.8936
98 3LCC SAH 0.000784 0.44536 16.5957
99 2YX1 SFG 0.004574 0.41955 18.0851
100 2NXE SAM 0.003841 0.41137 18.5039
101 2P41 SAH 0.006101 0.40272 27.6596
Pocket No.: 2; Query (leader) PDB : 5XLX; Ligand: SAH; 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: 5xlx.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5XLX; Ligand: SAH; 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: 5xlx.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5XLX; Ligand: SAH; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 5xlx.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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