Receptor
PDB id Resolution Class Description Source Keywords
4YV2 2.17 Å EC: 2.5.1.16 CRYSTAL STRUCTURE OF TRYPANOSOMA CRUZI SPERMIDINE SYNTHASE I WITH 2-PHENYL-1,2-THIAZOL-3(2H)-ONE TRYPANOSOMA CRUZI (STRAIN CL BRENER) METHYLTRANSFERASE POLYAMINE SYNTHESIS TRANSFERASE
Ref.: STRUCTURAL INSIGHTS INTO THE NOVEL INHIBITION MECHA TRYPANOSOMA CRUZI SPERMIDINE SYNTHASE ACTA CRYSTALLOGR.,SECT.D V. 71 1879 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
S4M B:301;
A:301;
Valid;
Valid;
none;
none;
submit data
356.444 C14 H24 N6 O3 S C[S@@...
4K3 B:303;
B:302;
Invalid;
Invalid;
none;
none;
submit data
181.255 C9 H11 N O S c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4YUW 1.97 Å EC: 2.5.1.16 CRYSTAL STRUCTURE OF TRYPANOSOMA CRUZI SPERMIDINE SYNTHASE I WITH TRANS-4-METHYLCYCLOHEXYLAMINE TRYPANOSOMA CRUZI (STRAIN CL BRENER) METHYLTRANSFERASE POLYAMINE SYNTHESIS TRANSFERASE
Ref.: STRUCTURAL INSIGHTS INTO THE NOVEL INHIBITION MECHA TRYPANOSOMA CRUZI SPERMIDINE SYNTHASE ACTA CRYSTALLOGR.,SECT.D V. 71 1879 2015
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4YUX Kd = 180 uM 4JT C8 H8 N2 S c1ccc2c(c1....
2 4YV2 - S4M C14 H24 N6 O3 S C[S@@H](CC....
3 4YV1 ic50 = 830 uM 4K2 C15 H16 N2 O2 c1cc2cccnc....
4 5B1S ic50 = 124 uM BSX C8 H10 F N c1ccc(c(c1....
5 4YUZ ic50 = 9.1 uM 4JV C16 H16 N4 O Cc1ccc(cc1....
6 4YUV - S4M C14 H24 N6 O3 S C[S@@H](CC....
7 4YUW ic50 = 1.7 uM 4JU C7 H15 N CC1CCC(CC1....
8 4YV0 ic50 = 530 uM 4JW C16 H15 N O3 CN(c1ccccc....
9 4YUY ic50 = 460 uM 1SQ C9 H8 N2 c1ccc2c(c1....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4YUX Kd = 180 uM 4JT C8 H8 N2 S c1ccc2c(c1....
2 4YV2 - S4M C14 H24 N6 O3 S C[S@@H](CC....
3 4YV1 ic50 = 830 uM 4K2 C15 H16 N2 O2 c1cc2cccnc....
4 5B1S ic50 = 124 uM BSX C8 H10 F N c1ccc(c(c1....
5 4YUZ ic50 = 9.1 uM 4JV C16 H16 N4 O Cc1ccc(cc1....
6 4YUV - S4M C14 H24 N6 O3 S C[S@@H](CC....
7 4YUW ic50 = 1.7 uM 4JU C7 H15 N CC1CCC(CC1....
8 4YV0 ic50 = 530 uM 4JW C16 H15 N O3 CN(c1ccccc....
9 4YUY ic50 = 460 uM 1SQ C9 H8 N2 c1ccc2c(c1....
50% Homology Family (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2PWP - SPD C7 H19 N3 C(CCNCCCN)....
2 2I7C ic50 = 8.5 uM AAT C18 H29 N7 O3 S c1nc(c2c(n....
3 2HTE - MTA C11 H15 N5 O3 S CSC[C@@H]1....
4 4YUX Kd = 180 uM 4JT C8 H8 N2 S c1ccc2c(c1....
5 4YV2 - S4M C14 H24 N6 O3 S C[S@@H](CC....
6 4YV1 ic50 = 830 uM 4K2 C15 H16 N2 O2 c1cc2cccnc....
7 5B1S ic50 = 124 uM BSX C8 H10 F N c1ccc(c(c1....
8 4YUZ ic50 = 9.1 uM 4JV C16 H16 N4 O Cc1ccc(cc1....
9 4YUV - S4M C14 H24 N6 O3 S C[S@@H](CC....
10 4YUW ic50 = 1.7 uM 4JU C7 H15 N CC1CCC(CC1....
11 4YV0 ic50 = 530 uM 4JW C16 H15 N O3 CN(c1ccccc....
12 4YUY ic50 = 460 uM 1SQ C9 H8 N2 c1ccc2c(c1....
13 2O05 - MTA C11 H15 N5 O3 S CSC[C@@H]1....
14 3RW9 ic50 = 5 uM DSH C13 H20 N6 O3 S c1nc(c2c(n....
15 2O0L - S4M C14 H24 N6 O3 S C[S@@H](CC....
16 2O07 - SPD C7 H19 N3 C(CCNCCCN)....
17 2O06 - MTA C11 H15 N5 O3 S CSC[C@@H]1....
18 2PT6 - S4M C14 H24 N6 O3 S C[S@@H](CC....
19 2PT9 ic50 = 35 uM 2MH C7 H15 N CC1CCC(CC1....
20 1JQ3 ic50 = 0.2 uM AAT C18 H29 N7 O3 S c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: S4M; Similar ligands found: 221
No: Ligand ECFP6 Tc MDL keys Tc
1 S4M 1 1
2 M2T 0.720588 0.844156
3 SAM 0.6875 0.909091
4 SMM 0.662651 0.898734
5 5N5 0.647059 0.789474
6 RAB 0.641791 0.766234
7 XYA 0.641791 0.766234
8 ADN 0.641791 0.766234
9 EP4 0.633803 0.818182
10 5CD 0.614286 0.753247
11 A4D 0.614286 0.789474
12 DSH 0.61039 0.906667
13 MTA 0.594595 0.84
14 S7M 0.586207 0.884615
15 DTA 0.581081 0.759494
16 3DH 0.578947 0.815789
17 5AD 0.565217 0.72
18 AMP 0.564103 0.682353
19 A 0.564103 0.682353
20 ABM 0.5625 0.72619
21 AMP MG 0.55 0.686047
22 GEK 0.549451 0.846154
23 A12 0.548781 0.681818
24 AP2 0.548781 0.681818
25 ZAS 0.544304 0.7625
26 A2D 0.54321 0.666667
27 5AS 0.542169 0.680851
28 SRA 0.5375 0.670455
29 6RE 0.5375 0.8
30 GJV 0.536585 0.8125
31 AOC 0.530864 0.746835
32 BA3 0.53012 0.666667
33 MAO 0.53012 0.819277
34 M33 0.529412 0.697674
35 MHZ 0.529412 0.911392
36 AAT 0.52809 0.858974
37 A3N 0.52439 0.782051
38 J7C 0.52439 0.7875
39 B4P 0.52381 0.666667
40 AP5 0.52381 0.666667
41 ADP 0.52381 0.666667
42 5X8 0.523256 0.805195
43 ACP 0.523256 0.670455
44 SON 0.517647 0.681818
45 AN2 0.517647 0.659091
46 A7D 0.517647 0.842105
47 APC 0.517241 0.681818
48 PRX 0.517241 0.729412
49 AU1 0.511628 0.651685
50 ADP MG 0.511628 0.678161
51 ADX 0.511628 0.645161
52 CA0 0.511628 0.651685
53 RBY 0.511364 0.681818
54 ADV 0.511364 0.681818
55 SA8 0.511364 0.883117
56 ATP 0.505747 0.666667
57 SFG 0.505747 0.792208
58 ADP BEF 0.505747 0.662921
59 BEF ADP 0.505747 0.662921
60 50T 0.505747 0.659091
61 G5A 0.505618 0.680851
62 AQP 0.5 0.666667
63 APR 0.5 0.666667
64 5FA 0.5 0.666667
65 ACQ 0.5 0.670455
66 AR6 0.5 0.666667
67 KAA 0.494845 0.712766
68 LAD 0.494845 0.747126
69 5AL 0.494505 0.678161
70 EEM 0.494505 0.860759
71 ADP PO3 0.494382 0.702381
72 AD9 0.494382 0.651685
73 AGS 0.494382 0.655556
74 SAP 0.494382 0.655556
75 NEC 0.493976 0.74359
76 A3G 0.493976 0.794872
77 3AM 0.493827 0.670588
78 Y3J 0.493333 0.679487
79 7D7 0.493151 0.717949
80 62X 0.489583 0.898734
81 DAL AMP 0.489362 0.697674
82 TSB 0.489362 0.642105
83 A5A 0.48913 0.648936
84 SAI 0.488889 0.797468
85 ATP MG 0.488889 0.678161
86 SAH 0.488889 0.831169
87 5SV 0.484211 0.776471
88 VO4 ADP 0.483871 0.678161
89 ADP VO4 0.483871 0.678161
90 ANP MG 0.483871 0.655556
91 GAP 0.483516 0.709302
92 TAT 0.483516 0.662921
93 ANP 0.483516 0.651685
94 54H 0.478723 0.635417
95 VMS 0.478723 0.635417
96 52H 0.478723 0.628866
97 A5D 0.477778 0.759494
98 53H 0.473684 0.628866
99 ALF ADP 0.473118 0.655556
100 ADP ALF 0.473118 0.655556
101 ATF 0.473118 0.644444
102 7MC 0.472222 0.752809
103 XAH 0.470588 0.730337
104 K15 0.469388 0.897436
105 8QN 0.46875 0.678161
106 SRP 0.468085 0.701149
107 SSA 0.468085 0.663158
108 4AD 0.463918 0.693182
109 LSS 0.463918 0.666667
110 PAJ 0.463918 0.67033
111 0UM 0.463918 0.871795
112 2AM 0.463415 0.662791
113 1ZZ 0.46 0.75
114 TXA 0.46 0.662921
115 A3P 0.45977 0.662791
116 NVA LMS 0.459184 0.684211
117 MAP 0.458333 0.637363
118 A22 0.458333 0.659091
119 5CA 0.458333 0.663158
120 7MD 0.457143 0.730337
121 A3T 0.455556 0.769231
122 MYR AMP 0.455446 0.770115
123 OAD 0.454545 0.670455
124 LEU LMS 0.454545 0.666667
125 OOB 0.453608 0.659091
126 25A 0.453608 0.666667
127 7D5 0.451219 0.655172
128 WAQ 0.45 0.724138
129 A3S 0.449438 0.782051
130 DSZ 0.44898 0.645833
131 AMO 0.44898 0.681818
132 ADQ 0.44898 0.670455
133 NSS 0.44898 0.663158
134 A1R 0.44898 0.744186
135 3AD 0.448718 0.776316
136 OVE 0.447059 0.659091
137 PTJ 0.445545 0.659341
138 SXZ 0.445545 0.8375
139 BIS 0.445545 0.666667
140 3OD 0.445545 0.670455
141 ME8 0.445545 0.770115
142 00A 0.444444 0.630435
143 DLL 0.444444 0.659091
144 AHX 0.444444 0.677778
145 ADP BMA 0.44 0.689655
146 A6D 0.44 0.701149
147 3UK 0.44 0.651685
148 PLP AAD 0.439655 0.73913
149 TAD 0.439252 0.67033
150 S8M 0.438776 0.8
151 A A 0.435644 0.686047
152 GSU 0.435644 0.663158
153 PR8 0.435644 0.758621
154 P5A 0.435644 0.723404
155 QQY 0.435294 0.643678
156 ACK 0.435294 0.654762
157 CC5 0.434211 0.763158
158 YAP 0.432692 0.674157
159 NB8 0.431373 0.659341
160 FYA 0.431373 0.717647
161 JB6 0.431373 0.704545
162 PAP 0.430108 0.655172
163 TYR AMP 0.428571 0.681818
164 YSA 0.428571 0.645833
165 KB1 0.427184 0.780488
166 25L 0.427184 0.659091
167 A2P 0.426966 0.651163
168 2BA 0.426966 0.658824
169 CMP 0.426966 0.666667
170 KH3 0.425926 0.910256
171 ARJ 0.425 0.701299
172 26A 0.425 0.759494
173 AMP DBH 0.424528 0.670455
174 2VA 0.423913 0.75
175 QQX 0.423529 0.636364
176 9SN 0.423077 0.623656
177 V3L 0.421053 0.666667
178 YLB 0.419643 0.772727
179 ATP A A A 0.419048 0.694118
180 FA5 0.419048 0.681818
181 SP1 0.418605 0.647727
182 RP1 0.418605 0.647727
183 YLP 0.418182 0.772727
184 PPS 0.416667 0.62766
185 AR6 AR6 0.416667 0.686047
186 7D3 0.41573 0.640449
187 NVA 2AD 0.414894 0.78481
188 UP5 0.414414 0.637363
189 D3Y 0.414141 0.7625
190 GTA 0.412844 0.655914
191 MTP 0.4125 0.728395
192 3L1 0.4125 0.792208
193 3D1 0.4125 0.792208
194 4UV 0.411215 0.637363
195 OMR 0.410714 0.741573
196 TXE 0.410714 0.666667
197 649 0.410714 0.6875
198 SO8 0.410526 0.7625
199 VRT 0.410526 0.810127
200 ARG AMP 0.409091 0.722222
201 AHZ 0.409091 0.711111
202 LAQ 0.409091 0.692308
203 2FA 0.407407 0.719512
204 6MD 0.407407 0.779221
205 G3A 0.407407 0.623656
206 7C5 0.407407 0.666667
207 YLC 0.40708 0.75
208 4TC 0.40708 0.641304
209 48N 0.405405 0.677778
210 LPA AMP 0.405405 0.711111
211 AYB 0.405172 0.764045
212 BS5 0.405172 0.715789
213 2A5 0.404255 0.689655
214 AFH 0.40367 0.652174
215 4UU 0.40367 0.637363
216 G5P 0.40367 0.623656
217 5F1 0.402439 0.753247
218 6V0 0.401786 0.641304
219 4UW 0.401786 0.67033
220 4YB 0.4 0.649485
221 ATR 0.4 0.643678
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4YUW; Ligand: S4M; Similar sites found: 148
This union binding pocket(no: 1) in the query (biounit: 4yuw.bio1) has 92 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3EGI ADP 0.0000595 0.61082 0.970874
2 5N53 8NB 0.005088 0.49794 1.53846
3 3BGD SAH 0.008168 0.44383 1.92308
4 3BGD PM6 0.007071 0.43638 1.92308
5 1GZ6 NAI 0.01027 0.42239 1.97368
6 1ZBQ NAD 0.01255 0.41658 1.97368
7 1NSA BEN 0.04044 0.41286 1.97368
8 4RVG SAM 0.01161 0.40202 1.97368
9 3GU3 SAH 0.001711 0.51334 2.11268
10 4ONQ SFG 0.005484 0.46485 2.30263
11 2WPB ZZI 0.04491 0.43969 2.30263
12 4JNA FAD 0.004659 0.41541 2.30263
13 5XVQ SAH 0.02062 0.42438 2.46479
14 3LU1 NAD 0.01608 0.41391 2.63158
15 2GMH FAD 0.005893 0.41326 2.63158
16 5TUF FAD 0.01916 0.40868 2.63158
17 2A8X FAD 0.01034 0.40082 2.63158
18 4YCA NDP 0.03577 0.40628 2.72109
19 4RDH AMP 0.006168 0.4694 2.77778
20 3GDH SAH 0.0002983 0.50917 2.90456
21 3EVG SAH 0.003116 0.4775 2.96053
22 1KYZ SAH 0.007232 0.46209 2.96053
23 5JE8 NAD 0.003656 0.4548 2.96053
24 1XHC FAD 0.001015 0.45335 2.96053
25 2EG5 SAH 0.01701 0.44917 2.96053
26 3WWX DIA 0.02839 0.445 2.96053
27 3CGB FAD 0.003957 0.42741 2.96053
28 2ZXI FAD 0.005625 0.42129 2.96053
29 4EMJ FAD 0.006341 0.41554 2.96053
30 3WMX NAD 0.02882 0.41066 2.96053
31 2ZIF SAM 0.0004056 0.51866 3.0303
32 2ART LPA AMP 0.0215 0.4012 3.05344
33 3U31 NAD 0.02513 0.42265 3.10345
34 3TLJ SAH 0.001476 0.4796 3.28947
35 3LKZ SFG 0.00491 0.4639 3.28947
36 2RGJ FAD 0.01119 0.41672 3.28947
37 2Q0L FAD 0.007168 0.41002 3.28947
38 1NAA 6FA 0.009497 0.40219 3.28947
39 4YMH SAH 0.004736 0.46141 3.33333
40 5ULP KB1 0.003679 0.45754 3.35821
41 3VYW SAM 0.0009209 0.49677 3.61842
42 5JJR SAH 0.0048 0.46783 3.61842
43 4AZT SAM 0.007642 0.45742 3.61842
44 5JWC FAD 0.01253 0.41088 3.61842
45 5AWQ GLC GLC 0.01775 0.44206 3.94737
46 1J49 NAD 0.01093 0.42554 3.94737
47 3OZ2 FAD 0.006812 0.41257 3.94737
48 5GM1 SAH 0.03654 0.41227 3.94737
49 3ELW SAM 0.006061 0.4128 4
50 3ELW GP3 0.006432 0.41014 4
51 2DPM SAM 0.003661 0.46373 4.22535
52 5MGZ SAH 0.006221 0.4587 4.23729
53 2DT5 NAD 0.003955 0.44525 4.2654
54 1ZEM NAD 0.01453 0.42444 4.58015
55 3DXY SAM 0.0006154 0.533 4.58716
56 2HNK SAH 0.002869 0.47224 4.60251
57 4KRI SAH 0.001527 0.48585 4.60526
58 3OA2 NAD 0.009874 0.42751 4.60526
59 5WGR FAD 0.008498 0.40886 4.60526
60 2G5C NAD 0.01841 0.41333 4.62633
61 5HJM MTA 0.003793 0.46958 4.93421
62 3KB6 NAD 0.02983 0.40791 4.93421
63 1DJN ADP 0.008158 0.44386 5.26316
64 5BVA FAD 0.0008457 0.43925 5.26316
65 3E5P PPI 0.02977 0.43228 5.26316
66 5MQ6 NDP 0.03135 0.41552 5.26316
67 3GMB FAD 0.01238 0.41295 5.26316
68 2VDV SAM 0.001705 0.50371 5.28455
69 3A28 NAD 0.02979 0.40405 5.42636
70 1KYQ NAD 0.002844 0.48336 5.47445
71 3OJO NAD 0.001795 0.47551 5.56845
72 5ODQ FAD 0.004574 0.41571 5.59211
73 5TTJ FAD 0.009863 0.40804 5.59211
74 1E3W NAD 0.01854 0.41319 5.74713
75 4CQM NAP 0.02669 0.40617 5.74713
76 4QTU SAM 0.001197 0.49492 5.76923
77 5E8J SAH 0.007995 0.46712 5.92105
78 1Q1R FAD 0.004679 0.42449 5.92105
79 1L1E SAH 0.02369 0.42648 5.92335
80 3ORF NAD 0.01457 0.41994 5.9761
81 4II2 ATP 0.001547 0.48558 6.0241
82 3GD4 NAD 0.01991 0.42512 6.25
83 3GD4 FAD 0.004681 0.42448 6.25
84 1GEG NAD 0.01502 0.41723 6.25
85 2RAB FAD 0.003699 0.41572 6.25
86 2IVD FAD 0.006962 0.41946 6.27615
87 5VN0 NAI 0.0106 0.43076 6.56371
88 5VN0 FAD 0.004525 0.42315 6.56371
89 1P31 EPU 0.02427 0.43142 6.57895
90 3NYC IAR 0.005311 0.40082 6.57895
91 3NYC FAD 0.005311 0.40082 6.57895
92 1P77 ATR 0.03478 0.44641 6.61765
93 1Y8Q ATP 0.001005 0.48422 6.90789
94 3EVF SAH 0.01914 0.40159 7.22022
95 1OBB NAD 0.00288 0.46258 7.23684
96 3IHG FAD 0.001909 0.45935 7.23684
97 2YG3 FAD 0.01086 0.40475 7.23684
98 3QJ4 FAD 0.01535 0.40213 7.23684
99 3GYQ SAM 0.04745 0.41619 7.35294
100 5DXA SFG 0.002552 0.46817 7.56579
101 5DX8 SFG 0.002768 0.46647 7.56579
102 1OMO NAD 0.01416 0.42975 7.56579
103 1QAN SAH 0.003792 0.46299 7.78689
104 1SS4 GSH 0.00199 0.49119 7.84314
105 4K28 NAD 0.03693 0.40769 8.17844
106 5X62 SAH 0.003337 0.47972 8.22368
107 5I39 FAD 0.002044 0.43678 8.22368
108 5TS5 FAD 0.00361 0.42137 8.22368
109 3OFK SAH 0.004605 0.45886 8.33333
110 1L3I SAH 0.0004101 0.49906 8.85417
111 2EJU SAH 0.001171 0.49937 8.88158
112 1GPM AMP 0.0139 0.46757 8.88158
113 2XVF FAD 0.009896 0.41145 8.88158
114 5DLY SAH 0.003547 0.42931 9.02256
115 5DLY 5D7 0.004822 0.42019 9.02256
116 2OOR TXP 0.04338 0.40043 9.1954
117 1F3L SAH 0.0009898 0.4915 9.21053
118 2X3N FAD 0.01476 0.40448 9.53947
119 2PV7 NAD 0.03694 0.40365 9.73154
120 1LSS NAD 0.0002537 0.52458 10
121 1FL2 FAD 0.005458 0.41808 10.1974
122 3FG2 FAD 0.02162 0.40459 10.1974
123 1XDS SAM 0.006947 0.47045 10.4278
124 5TUK FAD 0.01354 0.42358 10.5263
125 4G74 FAD 0.008632 0.41567 10.5263
126 1QKQ MAN 0.03527 0.44778 11.2676
127 1N2X SAM 0.002695 0.46703 11.2957
128 3EGV SAH 0.001261 0.50187 11.811
129 1VE3 SAM 0.02937 0.42711 11.8943
130 3RNM FAD 0.006479 0.40838 12.069
131 1X14 NAD 0.0153 0.44495 12.1711
132 1MV8 NAD 0.004328 0.44866 12.5
133 1MUU NAD 0.005881 0.44516 12.5
134 2Q1W NAD 0.01153 0.41618 12.8289
135 2GV8 FAD 0.01581 0.40851 12.8289
136 2NPX FAD 0.01455 0.40472 12.8289
137 1QZZ SAM 0.02048 0.44476 13.1579
138 3FPF TNA 0.005903 0.41675 13.4228
139 3FPF MTA 0.005903 0.41675 13.4228
140 1LES GLC FRU 0.02924 0.44627 13.4615
141 4X60 3XV 0.002329 0.43054 14.4737
142 4X60 SFG 0.002744 0.42974 14.4737
143 2PXX SAH 0.01088 0.44638 16.2791
144 3A4T SFG 0.0004309 0.50915 16.7883
145 4DMG SAM 0.001708 0.50838 17.1053
146 5MPT SAH 0.04104 0.4195 18.0921
147 4OBW SAM 0.0001227 0.54977 19.8444
148 4R6W SAH 0.002895 0.44386 23.2558
Pocket No.: 2; Query (leader) PDB : 4YUW; Ligand: 4JU; Similar sites found: 158
This union binding pocket(no: 2) in the query (biounit: 4yuw.bio1) has 93 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2FKA BEF 0.001637 0.5207 None
2 3EGI ADP 0.00006453 0.6093 0.970874
3 5N53 8NB 0.005174 0.49794 1.53846
4 3BGD SAH 0.008337 0.44383 1.92308
5 3BGD PM6 0.006969 0.4371 1.92308
6 1GZ6 NAI 0.01036 0.42265 1.97368
7 1ZBQ NAD 0.01216 0.41759 1.97368
8 1NSA BEN 0.04096 0.41286 1.97368
9 4RVG SAM 0.01146 0.40266 1.97368
10 4RVG TYD 0.01114 0.40003 1.97368
11 3GU3 SAH 0.001744 0.51334 2.11268
12 4ONQ SFG 0.005593 0.46485 2.30263
13 2WPB ZZI 0.04557 0.43969 2.30263
14 4JNA FAD 0.004787 0.41541 2.30263
15 5XVQ SAH 0.01973 0.42572 2.46479
16 2GMH FAD 0.004993 0.41645 2.63158
17 3LU1 NAD 0.0168 0.41349 2.63158
18 5TUF FAD 0.01958 0.40868 2.63158
19 2A8X FAD 0.01061 0.40082 2.63158
20 4YCA NDP 0.03532 0.40693 2.72109
21 4RDH AMP 0.006284 0.4694 2.77778
22 3GDH SAH 0.0003341 0.50735 2.90456
23 3EVG SAH 0.00318 0.4775 2.96053
24 1KYZ SAH 0.007371 0.46209 2.96053
25 5JE8 NAD 0.003738 0.4548 2.96053
26 1XHC FAD 0.001044 0.45335 2.96053
27 2EG5 SAH 0.01731 0.44917 2.96053
28 3WWX DIA 0.02878 0.445 2.96053
29 3CGB FAD 0.003951 0.42788 2.96053
30 2ZXI FAD 0.005768 0.42129 2.96053
31 4EMJ FAD 0.006992 0.41431 2.96053
32 3WMX NAD 0.02939 0.41066 2.96053
33 3L4S NAD 0.02589 0.40343 2.96053
34 1CER NAD 0.04501 0.402 2.96053
35 2ZIF SAM 0.0004152 0.51866 3.0303
36 2ART LPA AMP 0.01977 0.40311 3.05344
37 3U31 NAD 0.02727 0.42129 3.10345
38 3TLJ SAH 0.00151 0.4796 3.28947
39 3LKZ SFG 0.00501 0.4639 3.28947
40 2RGJ FAD 0.01145 0.41672 3.28947
41 1NAA 6FA 0.005954 0.41018 3.28947
42 2Q0L FAD 0.007357 0.41002 3.28947
43 4YMH SAH 0.004835 0.46141 3.33333
44 5ULP KB1 0.003761 0.45754 3.35821
45 3VYW SAM 0.0009696 0.49614 3.61842
46 5JJR SAH 0.004896 0.46783 3.61842
47 4AZT SAM 0.00779 0.45742 3.61842
48 5JWC FAD 0.01283 0.41088 3.61842
49 5AWQ GLC GLC 0.01799 0.44206 3.94737
50 1J49 NAD 0.01117 0.42554 3.94737
51 3OZ2 FAD 0.006111 0.41483 3.94737
52 5GM1 SAH 0.03721 0.41227 3.94737
53 3ELW SAM 0.005927 0.41361 4
54 3ELW GP3 0.006606 0.41014 4
55 2DPM SAM 0.003695 0.46398 4.22535
56 5MGZ SAH 0.006637 0.4577 4.23729
57 2DT5 NAD 0.004048 0.44525 4.2654
58 1ZEM NAD 0.004736 0.44731 4.58015
59 3DXY SAM 0.000735 0.52921 4.58716
60 2HNK SAH 0.00293 0.47224 4.60251
61 4KRI SAH 0.001561 0.48585 4.60526
62 3OA2 NAD 0.01009 0.42751 4.60526
63 5WGR FAD 0.008717 0.40886 4.60526
64 2G5C NAD 0.01881 0.41333 4.62633
65 5HJM MTA 0.003871 0.46958 4.93421
66 3KB6 NAD 0.03043 0.40791 4.93421
67 1DJN ADP 0.008327 0.44386 5.26316
68 5BVA FAD 0.0007089 0.44256 5.26316
69 3E5P PPI 0.03014 0.43228 5.26316
70 5MQ6 NDP 0.03194 0.41552 5.26316
71 3GMB FAD 0.01156 0.41463 5.26316
72 2VDV SAM 0.001739 0.50371 5.28455
73 3A28 NAD 0.0294 0.40469 5.42636
74 1KYQ NAD 0.002902 0.48336 5.47445
75 3OJO NAD 0.001836 0.47551 5.56845
76 5ODQ FAD 0.005132 0.41427 5.59211
77 5TTJ FAD 0.01011 0.40804 5.59211
78 4FWE FAD 0.01111 0.40006 5.59211
79 4CQM NAP 0.01764 0.41456 5.74713
80 1E3W NAD 0.01808 0.41408 5.74713
81 4QTU SAM 0.001223 0.49492 5.76923
82 2GC0 PAN 0.04589 0.42 5.85106
83 5E8J SAH 0.008141 0.46712 5.92105
84 1Q1R FAD 0.0048 0.42449 5.92105
85 1L1E SAH 0.02413 0.42648 5.92335
86 3ORF NAD 0.01488 0.41994 5.9761
87 4II2 ATP 0.001433 0.4877 6.0241
88 3GD4 FAD 0.004866 0.42425 6.25
89 1GEG NAD 0.01554 0.417 6.25
90 2RAB FAD 0.003805 0.41572 6.25
91 2IVD FAD 0.005078 0.42547 6.27615
92 5VN0 NAI 0.01082 0.43076 6.56371
93 5VN0 FAD 0.004644 0.42315 6.56371
94 1P31 EPU 0.0247 0.43142 6.57895
95 3NYC IAR 0.00254 0.41227 6.57895
96 3NYC FAD 0.00254 0.41227 6.57895
97 1P77 ATR 0.0353 0.44641 6.61765
98 1Y8Q ATP 0.001001 0.48479 6.90789
99 3EVF SAH 0.02027 0.40097 7.22022
100 1OBB NAD 0.002997 0.46222 7.23684
101 3IHG FAD 0.001956 0.45935 7.23684
102 2YG3 FAD 0.01207 0.40339 7.23684
103 3QJ4 FAD 0.01524 0.40266 7.23684
104 1U7T NAD 0.02401 0.41263 7.27969
105 3GYQ SAM 0.04824 0.41619 7.35294
106 5DXA SFG 0.002609 0.46817 7.56579
107 5DX8 SFG 0.002829 0.46647 7.56579
108 2X1L MET 0.03521 0.44685 7.56579
109 1OMO NAD 0.01445 0.42975 7.56579
110 1QAN SAH 0.003873 0.46299 7.78689
111 1SS4 GSH 0.002018 0.49119 7.84314
112 4K28 NAD 0.03763 0.40769 8.17844
113 5X62 SAH 0.003404 0.47972 8.22368
114 5I39 FAD 0.001884 0.43865 8.22368
115 5TS5 FAD 0.003021 0.42477 8.22368
116 3OFK SAH 0.004702 0.45886 8.33333
117 1L3I SAH 0.0004206 0.49906 8.85417
118 2EJU SAH 0.001197 0.49937 8.88158
119 1GPM AMP 0.0141 0.46757 8.88158
120 2XVF FAD 0.009438 0.4127 8.88158
121 5DLY SAH 0.00364 0.42931 9.02256
122 5DLY 5D7 0.004852 0.42052 9.02256
123 2OOR TXP 0.0363 0.40438 9.1954
124 1F3L SAH 0.001013 0.4915 9.21053
125 1VL8 NAP 0.02579 0.40173 9.3633
126 2X3N FAD 0.01145 0.40933 9.53947
127 2PV7 NAD 0.03738 0.4038 9.73154
128 1LSS NAD 0.0002599 0.52458 10
129 1FL2 FAD 0.005601 0.41808 10.1974
130 3FG2 FAD 0.02291 0.40392 10.1974
131 1XDS SAM 0.007075 0.47045 10.4278
132 5TUK FAD 0.01382 0.42358 10.5263
133 4G74 FAD 0.009545 0.41432 10.5263
134 1QKQ MAN 0.0357 0.44778 11.2676
135 1N2X SAM 0.002754 0.46703 11.2957
136 3EGV SAH 0.001288 0.50187 11.811
137 1VE3 SAM 0.02989 0.42711 11.8943
138 3RNM FAD 0.006656 0.40838 12.069
139 1X14 NAD 0.01558 0.44495 12.1711
140 1MV8 NAD 0.004606 0.44786 12.5
141 1MUU NAD 0.006778 0.44272 12.5
142 2Q1W NAD 0.01179 0.41618 12.8289
143 2GV8 FAD 0.01553 0.40925 12.8289
144 2NPX FAD 0.0149 0.40472 12.8289
145 1QZZ SAM 0.02083 0.44476 13.1579
146 3FPF TNA 0.006057 0.41675 13.4228
147 3FPF MTA 0.006057 0.41675 13.4228
148 1LES GLC FRU 0.02964 0.44627 13.4615
149 4X60 3XV 0.002344 0.4309 14.4737
150 4X60 SFG 0.002648 0.43081 14.4737
151 2PXX SAH 0.01109 0.44638 16.2791
152 3A4T SFG 0.0004413 0.50915 16.7883
153 4DMG SAM 0.001742 0.50838 17.1053
154 5MPT SAH 0.04174 0.4195 18.0921
155 4OBW SAM 0.0001325 0.54859 19.8444
156 4R6W SAH 0.002967 0.44386 23.2558
157 3C6K MTA 0.000000004023 0.40134 36.1842
158 3C6K SPD 0.000000004023 0.40134 36.1842
Pocket No.: 3; Query (leader) PDB : 4YUW; Ligand: 4JU; 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: 4yuw.bio1) has 91 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4YUW; Ligand: S4M; 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: 4yuw.bio1) has 90 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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