Receptor
PDB id Resolution Class Description Source Keywords
1XTP 1.94 Å EC: 2.-.-.- STRUCTURAL ANALYSIS OF LEISHMANIA MAJOR LMAJ004091AAA, A SAM METHYLTRANSFERASE OF THE DUF858/PFAM05891 FAMILY LEISHMANIA MAJOR SGPP STRUCTURAL GENOMICS PSI PROTEIN STRUCTURE INITIATIVEDEPENDENT METHYLTRANSFERASE STRUCTURAL GENOMICS OF PATHOGEPROTOZOA CONSORTIUM TRANSFERASE
Ref.: STRUCTURAL ANALYSIS OF LEISHMANIA MAJOR LMAJ004091A TO BE PUBLISHED
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SAI A:401;
Valid;
none;
submit data
431.306 C14 H20 N6 O5 Se c1nc(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1XTP 1.94 Å EC: 2.-.-.- STRUCTURAL ANALYSIS OF LEISHMANIA MAJOR LMAJ004091AAA, A SAM METHYLTRANSFERASE OF THE DUF858/PFAM05891 FAMILY LEISHMANIA MAJOR SGPP STRUCTURAL GENOMICS PSI PROTEIN STRUCTURE INITIATIVEDEPENDENT METHYLTRANSFERASE STRUCTURAL GENOMICS OF PATHOGEPROTOZOA CONSORTIUM TRANSFERASE
Ref.: STRUCTURAL ANALYSIS OF LEISHMANIA MAJOR LMAJ004091A TO BE PUBLISHED
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 307 families.
1 1XTP - SAI C14 H20 N6 O5 Se 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 275 families.
1 1XTP - SAI C14 H20 N6 O5 Se c1nc(c2c(n....
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5E1O Kd = 0.3 uM ARG PRO LYS ARG ILE ALA n/a n/a
2 5CVE - SAH C14 H20 N6 O5 S c1nc(c2c(n....
3 6DTN Ki = 39 nM 6D6 PRO PRO LYS ARG ILE ALA NH2 n/a n/a
4 5E1M Kd = 2.8 nM PRO PRO LYS ARG ILE ALA n/a n/a
5 5E1B Kd = 0.8 uM SER PRO LYS ARG ILE ALA n/a n/a
6 5E2A - SAH C14 H20 N6 O5 S c1nc(c2c(n....
7 5E1D Kd = 0.1 uM TYR PRO LYS ARG ILE ALA n/a n/a
8 5CVD Kd = 0.39 uM DMG PRO ARG ARG ARG SER ARG LYS PRO n/a n/a
9 5E2B - SAH C14 H20 N6 O5 S c1nc(c2c(n....
10 1XTP - SAI C14 H20 N6 O5 Se c1nc(c2c(n....
11 6DUB - SAH C14 H20 N6 O5 S c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SAI; Similar ligands found: 225
No: Ligand ECFP6 Tc MDL keys Tc
1 SAI 1 1
2 SFG 0.654762 0.940298
3 SA8 0.62069 0.902778
4 SAH 0.613636 0.955882
5 EEM 0.6 0.930556
6 5X8 0.597701 0.926471
7 S7M 0.586957 0.878378
8 XYA 0.573333 0.828571
9 RAB 0.573333 0.828571
10 ADN 0.573333 0.828571
11 5CD 0.571429 0.84058
12 SAM 0.571429 0.878378
13 0UM 0.5625 0.864865
14 5N5 0.558442 0.828571
15 62X 0.556701 0.844156
16 A4D 0.551282 0.828571
17 K15 0.55102 0.866667
18 DTA 0.54321 0.819444
19 SMM 0.536842 0.844156
20 KB1 0.534653 0.890411
21 EP4 0.530864 0.808219
22 M2T 0.52439 0.786667
23 6RE 0.523256 0.813333
24 MTA 0.518072 0.830986
25 KH3 0.514019 0.855263
26 A 0.511628 0.753247
27 LMS 0.511628 0.666667
28 AMP 0.511628 0.753247
29 ABM 0.511364 0.734177
30 45A 0.511364 0.734177
31 KG4 0.51087 0.759494
32 HZ2 0.509259 0.878378
33 3DH 0.505882 0.830986
34 GJV 0.505618 0.802632
35 SON 0.505495 0.794872
36 SSA 0.505155 0.685393
37 SRP 0.505155 0.794872
38 AMO 0.5 0.794872
39 DSZ 0.5 0.704545
40 54H 0.5 0.655556
41 5AL 0.5 0.769231
42 GSU 0.5 0.724138
43 VMS 0.5 0.655556
44 CA0 0.5 0.759494
45 53H 0.494949 0.648352
46 5CA 0.494949 0.685393
47 A5A 0.494845 0.670455
48 50T 0.494624 0.746835
49 J7C 0.494382 0.824324
50 A2D 0.494382 0.734177
51 ZAS 0.494253 0.797297
52 OZP 0.490909 0.902778
53 GEK 0.49 0.915493
54 AN2 0.48913 0.725
55 A7D 0.48913 0.885714
56 A3S 0.48913 0.871429
57 S4M 0.488889 0.797468
58 SRA 0.488636 0.716049
59 HY8 0.486486 0.878378
60 LAD 0.485437 0.8
61 KAA 0.485437 0.7
62 LSS 0.485149 0.67033
63 NSS 0.485149 0.685393
64 ADX 0.483871 0.666667
65 M33 0.483871 0.725
66 BA3 0.483516 0.734177
67 A12 0.483516 0.75
68 AP2 0.483516 0.75
69 DSH 0.483146 0.875
70 AOC 0.483146 0.830986
71 N37 0.482143 0.887324
72 Y3J 0.481481 0.757143
73 SXZ 0.480769 0.878378
74 ME8 0.480769 0.780488
75 NVA LMS 0.480392 0.681319
76 AHX 0.480392 0.743902
77 8LQ 0.48 0.772152
78 TSB 0.48 0.662921
79 G5A 0.479167 0.685393
80 B4P 0.478261 0.734177
81 ADP 0.478261 0.734177
82 AP5 0.478261 0.734177
83 5AS 0.478261 0.630435
84 F0P 0.477876 0.902778
85 A3N 0.477778 0.819444
86 8QN 0.475248 0.769231
87 8LH 0.474747 0.75
88 GAP 0.474227 0.759494
89 0XU 0.473684 0.884058
90 ADP MG 0.473118 0.753247
91 AT4 0.473118 0.707317
92 52H 0.47 0.648352
93 8LE 0.469388 0.740741
94 5AD 0.468354 0.779412
95 AU1 0.468085 0.716049
96 MAO 0.467391 0.7875
97 YAP 0.46729 0.78481
98 FA5 0.46729 0.794872
99 TXA 0.466667 0.75
100 NB8 0.466667 0.765432
101 A3G 0.466667 0.859155
102 NEC 0.466667 0.777778
103 3AM 0.465909 0.717949
104 DAL AMP 0.465347 0.769231
105 ACP 0.463158 0.7375
106 ATP 0.463158 0.734177
107 A3T 0.463158 0.830986
108 HEJ 0.463158 0.734177
109 XAH 0.462963 0.759036
110 7D7 0.4625 0.774648
111 LEU LMS 0.461538 0.663043
112 OOB 0.460784 0.769231
113 9ZD 0.460784 0.731707
114 9ZA 0.460784 0.731707
115 5FA 0.458333 0.734177
116 AQP 0.458333 0.734177
117 PRX 0.458333 0.7375
118 APR 0.458333 0.75641
119 AR6 0.458333 0.75641
120 APC 0.458333 0.75
121 F2R 0.457627 0.741176
122 WAQ 0.457143 0.797468
123 PAJ 0.456311 0.714286
124 4AD 0.456311 0.78481
125 AAT 0.454545 0.826667
126 SAP 0.453608 0.698795
127 A5D 0.453608 0.819444
128 RBY 0.453608 0.772152
129 APC MG 0.453608 0.75641
130 ADP PO3 0.453608 0.753247
131 AGS 0.453608 0.698795
132 ADV 0.453608 0.772152
133 ATP MG 0.453608 0.753247
134 AD9 0.453608 0.7375
135 PTJ 0.45283 0.722892
136 9K8 0.45283 0.645161
137 MHZ 0.452632 0.7875
138 YLC 0.452174 0.780488
139 00A 0.451923 0.731707
140 YLP 0.451327 0.761905
141 8X1 0.45098 0.681319
142 N5O 0.450549 0.84507
143 7MD 0.45045 0.759036
144 YSA 0.449541 0.685393
145 VRT 0.44898 0.849315
146 H1Q 0.447917 0.766234
147 S8M 0.446602 0.863014
148 ANP 0.444444 0.716049
149 TAT 0.444444 0.707317
150 ACQ 0.444444 0.7375
151 T99 0.444444 0.707317
152 J4G 0.443396 0.807692
153 TT8 0.441176 0.928571
154 HQG 0.441176 0.746835
155 N5A 0.44086 0.842857
156 YLA 0.440678 0.761905
157 8PZ 0.440367 0.685393
158 YLB 0.439655 0.761905
159 48N 0.438596 0.743902
160 2AM 0.438202 0.708861
161 DLL 0.438095 0.769231
162 ARG AMP 0.4375 0.75
163 A22 0.436893 0.725
164 D3Y 0.436893 0.847222
165 MAP 0.436893 0.719512
166 A3P 0.43617 0.730769
167 ADP ALF 0.435644 0.719512
168 ATF 0.435644 0.707317
169 ALF ADP 0.435644 0.719512
170 80F 0.434426 0.72093
171 A6D 0.433962 0.728395
172 OAD 0.433962 0.759494
173 3UK 0.433962 0.759494
174 9X8 0.433962 0.719512
175 2VA 0.43299 0.808219
176 VO4 ADP 0.431373 0.746835
177 ADP VO4 0.431373 0.746835
178 6YZ 0.431373 0.7375
179 9SN 0.431193 0.722892
180 TYM 0.431034 0.794872
181 PR8 0.429907 0.790123
182 B5V 0.429907 0.75
183 P5A 0.429907 0.692308
184 A3R 0.428571 0.753086
185 7C5 0.428571 0.779221
186 A1R 0.428571 0.753086
187 B5Y 0.427273 0.740741
188 7D5 0.426966 0.7
189 1ZZ 0.425926 0.738095
190 FYA 0.425926 0.769231
191 3OD 0.425926 0.759494
192 AYB 0.425 0.752941
193 NVA 2AD 0.424242 0.837838
194 MYR AMP 0.422018 0.738095
195 IOT 0.420168 0.752941
196 SO8 0.42 0.797297
197 TYR AMP 0.419643 0.78481
198 25A 0.419048 0.734177
199 OZV 0.419048 0.734177
200 5SV 0.419048 0.722892
201 WSA 0.418803 0.693182
202 3NZ 0.416667 0.813333
203 ADQ 0.415094 0.7375
204 B5M 0.414414 0.740741
205 KOY 0.413793 0.835616
206 BIS 0.412844 0.710843
207 JB6 0.412844 0.731707
208 GA7 0.412281 0.728395
209 PPS 0.411765 0.647727
210 B1U 0.410714 0.614583
211 TXD 0.410256 0.731707
212 PAP 0.41 0.721519
213 4YB 0.408696 0.707865
214 OVE 0.408602 0.682927
215 ADP BMA 0.407407 0.7375
216 4UV 0.40708 0.740741
217 3AD 0.406977 0.84058
218 AF3 ADP 3PG 0.40678 0.756098
219 A2P 0.40625 0.717949
220 ADJ 0.404959 0.75
221 A A 0.40367 0.734177
222 8Q2 0.403361 0.663043
223 7MC 0.403361 0.741176
224 YLY 0.401575 0.752941
225 4UU 0.4 0.740741
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1XTP; Ligand: SAI; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1xtp.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
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