Receptor
PDB id Resolution Class Description Source Keywords
2QTR 1.7 Å EC: 2.7.7.18 CRYSTAL STRUCTURE OF NICOTINATE MONONUCLEOTIDE ADENYLYLTRANS BACILLUS ANTHRACIS NAD NUCLEOTIDYLTRANSFERASE PYRIDINE NUCLEOTIDE BIOSYNTHESITRANSFERASE
Ref.: KINETIC AND X-RAY STRUCTURAL EVIDENCE FOR NEGATIVE COOPERATIVITY IN SUBSTRATE BINDING TO NICOTINATE MONONUCLEOTIDE ADENYLYLTRANSFERASE (NMAT) FROM BACI ANTHRACIS. J.MOL.BIOL. V. 385 867 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NXX A:191;
B:192;
C:191;
Valid;
Valid;
Valid;
none;
none;
none;
Kd = 3.2 uM
665.418 C21 H27 N6 O15 P2 c1cc(...
SO4 A:190;
B:190;
B:191;
C:190;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2QTR 1.7 Å EC: 2.7.7.18 CRYSTAL STRUCTURE OF NICOTINATE MONONUCLEOTIDE ADENYLYLTRANS BACILLUS ANTHRACIS NAD NUCLEOTIDYLTRANSFERASE PYRIDINE NUCLEOTIDE BIOSYNTHESITRANSFERASE
Ref.: KINETIC AND X-RAY STRUCTURAL EVIDENCE FOR NEGATIVE COOPERATIVITY IN SUBSTRATE BINDING TO NICOTINATE MONONUCLEOTIDE ADENYLYLTRANSFERASE (NMAT) FROM BACI ANTHRACIS. J.MOL.BIOL. V. 385 867 2009
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3HFJ ic50 = 36 uM DZ9 C18 H12 F N3 O S2 c1cc(cc(c1....
2 2QTN - NCN C11 H14 N O9 P c1cc(c[n+]....
3 2QTR Kd = 3.2 uM NXX C21 H27 N6 O15 P2 c1cc(c[n+]....
4 3MLB ic50 = 13 uM LJZ C28 H24 Cl2 N6 O4 c1cc(c(cc1....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3HFJ ic50 = 36 uM DZ9 C18 H12 F N3 O S2 c1cc(cc(c1....
2 2QTN - NCN C11 H14 N O9 P c1cc(c[n+]....
3 2QTR Kd = 3.2 uM NXX C21 H27 N6 O15 P2 c1cc(c[n+]....
4 3MLB ic50 = 13 uM LJZ C28 H24 Cl2 N6 O4 c1cc(c(cc1....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3HFJ ic50 = 36 uM DZ9 C18 H12 F N3 O S2 c1cc(cc(c1....
2 2QTN - NCN C11 H14 N O9 P c1cc(c[n+]....
3 2QTR Kd = 3.2 uM NXX C21 H27 N6 O15 P2 c1cc(c[n+]....
4 3MLB ic50 = 13 uM LJZ C28 H24 Cl2 N6 O4 c1cc(c(cc1....
5 2H29 - DND C21 H27 N6 O15 P2 c1cc(c[n+]....
6 2H2A - DND C21 H27 N6 O15 P2 c1cc(c[n+]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NXX; Similar ligands found: 288
No: Ligand ECFP6 Tc MDL keys Tc
1 NXX 1 1
2 DND 1 1
3 NAD 0.765766 0.972603
4 A3D 0.752212 0.959459
5 AMP NAD 0.689655 0.972603
6 A2D 0.659574 0.958904
7 CNA 0.644068 0.972973
8 BA3 0.628866 0.958904
9 AP5 0.622449 0.958904
10 B4P 0.622449 0.958904
11 NHD 0.619835 0.945946
12 NAP 0.619048 0.959459
13 ZID 0.619048 0.959459
14 APR 0.613861 0.958904
15 AR6 0.613861 0.958904
16 NAQ 0.611111 0.910256
17 NA0 0.609375 0.946667
18 ADP 0.606061 0.932432
19 HEJ 0.60396 0.932432
20 ATP 0.60396 0.932432
21 KG4 0.60396 0.959459
22 NAE 0.603175 0.934211
23 TAP 0.601562 0.897436
24 AT4 0.6 0.896104
25 AN2 0.6 0.92
26 5FA 0.598039 0.932432
27 AQP 0.598039 0.932432
28 NFD 0.596774 0.922078
29 8ID 0.596639 0.923077
30 CA0 0.594059 0.959459
31 M33 0.594059 0.92
32 OOB 0.592593 0.972603
33 AD9 0.592233 0.907895
34 AGS 0.592233 0.884615
35 SAP 0.592233 0.884615
36 N01 0.592 0.945946
37 OAD 0.590909 0.959459
38 ACP 0.588235 0.907895
39 A1R 0.587156 0.873418
40 DQV 0.581197 0.972603
41 3OD 0.580357 0.959459
42 NDE 0.578947 0.946667
43 HQG 0.574074 0.945946
44 A3R 0.572727 0.873418
45 WAQ 0.571429 0.897436
46 NDC 0.57037 0.910256
47 8LQ 0.568807 0.921053
48 A22 0.568807 0.945946
49 DLL 0.567568 0.972603
50 00A 0.567568 0.922078
51 ACQ 0.566038 0.907895
52 ANP 0.566038 0.907895
53 ADX 0.563107 0.841463
54 9X8 0.5625 0.909091
55 AMP 0.561224 0.905405
56 A 0.561224 0.905405
57 NGD 0.560976 0.923077
58 5AL 0.560748 0.945946
59 8LE 0.560748 0.909091
60 NJP 0.56 0.96
61 ABM 0.56 0.881579
62 45A 0.56 0.881579
63 50T 0.557692 0.894737
64 ATF 0.555556 0.896104
65 PRX 0.552381 0.858974
66 NAJ 0.552 0.945946
67 SRP 0.550459 0.921053
68 6YZ 0.550459 0.907895
69 8LH 0.550459 0.921053
70 3UK 0.548673 0.959459
71 AMO 0.544643 0.946667
72 4AD 0.544643 0.96
73 ADQ 0.544643 0.959459
74 B5V 0.54386 0.946667
75 9SN 0.543103 0.910256
76 NAX 0.540984 0.8875
77 1ZZ 0.53913 0.853659
78 FYA 0.53913 0.894737
79 B5M 0.538462 0.934211
80 FA5 0.538462 0.946667
81 SON 0.538462 0.921053
82 GAP 0.537037 0.933333
83 TXE 0.536585 0.922078
84 8QN 0.535714 0.945946
85 F2R 0.535433 0.855422
86 AP2 0.533981 0.896104
87 A12 0.533981 0.896104
88 9JJ 0.533784 0.9
89 48N 0.532787 0.910256
90 PAJ 0.530973 0.898734
91 PR8 0.530435 0.864198
92 NCN 0.53 0.808219
93 6V0 0.528455 0.910256
94 TXD 0.528455 0.922078
95 NAI 0.528455 0.922078
96 AHX 0.526316 0.886076
97 TXA 0.525862 0.946667
98 BIS 0.525862 0.873418
99 YAP 0.525424 0.934211
100 G3A 0.525 0.910256
101 SRA 0.524752 0.858974
102 OMR 0.524194 0.865854
103 ADP MG 0.52381 0.931507
104 APC 0.523364 0.896104
105 T99 0.522936 0.896104
106 TAT 0.522936 0.896104
107 25L 0.521368 0.945946
108 G5P 0.520661 0.910256
109 AU1 0.518868 0.907895
110 LAD 0.517241 0.875
111 ME8 0.512821 0.853659
112 PTJ 0.512821 0.886076
113 NB8 0.512821 0.910256
114 B5Y 0.512605 0.934211
115 LAQ 0.512195 0.853659
116 80F 0.51145 0.878049
117 5SV 0.508772 0.817073
118 9ZA 0.508772 0.897436
119 25A 0.508772 0.932432
120 9ZD 0.508772 0.897436
121 OZV 0.508772 0.932432
122 139 0.507812 0.8875
123 ADV 0.504587 0.921053
124 ADP PO3 0.504587 0.931507
125 APC MG 0.504587 0.906667
126 RBY 0.504587 0.921053
127 ATP MG 0.504587 0.931507
128 GTA 0.504065 0.9
129 NDO 0.503704 0.933333
130 EAD 0.50365 0.8875
131 ADP ALF 0.5 0.860759
132 ALF ADP 0.5 0.860759
133 TYM 0.5 0.946667
134 DAL AMP 0.5 0.945946
135 IOT 0.5 0.823529
136 T5A 0.496124 0.855422
137 AP0 0.496063 0.886076
138 AFH 0.495935 0.898734
139 4UU 0.495935 0.934211
140 XAH 0.495868 0.831325
141 A4P 0.492188 0.835294
142 UP5 0.492063 0.934211
143 4UV 0.491803 0.934211
144 MAP 0.486957 0.884615
145 COD 0.484848 0.804598
146 ADJ 0.484615 0.865854
147 GA7 0.483871 0.896104
148 ADP VO4 0.482456 0.92
149 VO4 ADP 0.482456 0.92
150 DZD 0.481203 0.898734
151 BT5 0.481203 0.823529
152 4UW 0.480315 0.898734
153 TYR AMP 0.479675 0.934211
154 M24 0.477941 0.8875
155 AOC 0.47619 0.789474
156 4TC 0.472868 0.910256
157 YLP 0.472441 0.833333
158 7MD 0.472 0.876543
159 NBP 0.471429 0.898734
160 LMS 0.471154 0.797619
161 MYR AMP 0.471074 0.853659
162 P1H 0.468531 0.865854
163 AMP DBH 0.467742 0.933333
164 A A 0.466667 0.932432
165 ODP 0.466165 0.923077
166 DSZ 0.466102 0.813953
167 A2R 0.465517 0.945946
168 PAP 0.464286 0.918919
169 ATP A 0.463415 0.945205
170 ATP A A A 0.463415 0.945205
171 NAJ PZO 0.463235 0.886076
172 YLA 0.462121 0.833333
173 YLC 0.461538 0.853659
174 8X1 0.461538 0.747253
175 YLB 0.461538 0.833333
176 NMN 0.461538 0.851351
177 ARG AMP 0.460317 0.843373
178 G5A 0.460177 0.772727
179 5AS 0.458716 0.752809
180 ADP BMA 0.458333 0.959459
181 NA7 0.458333 0.896104
182 AVV 0.457627 0.8625
183 2A5 0.455357 0.858974
184 P5A 0.454545 0.73913
185 VMS 0.452991 0.781609
186 54H 0.452991 0.781609
187 ATR 0.451327 0.905405
188 7D4 0.45045 0.846154
189 ITT 0.45045 0.88
190 UPA 0.450382 0.922078
191 LPA AMP 0.449612 0.853659
192 TSB 0.449153 0.811765
193 A5A 0.448276 0.8
194 AYB 0.447761 0.823529
195 HFD 0.447368 0.884615
196 JSQ 0.447368 0.884615
197 TAD 0.445312 0.875
198 SSA 0.444444 0.793103
199 6FA 0.442953 0.855422
200 GSU 0.442623 0.793103
201 FB0 0.442177 0.777778
202 AHZ 0.44186 0.853659
203 NSS 0.441667 0.813953
204 0WD 0.441176 0.910256
205 BTX 0.441176 0.811765
206 52H 0.440678 0.772727
207 7D3 0.440367 0.846154
208 5CD 0.44 0.773333
209 8PZ 0.44 0.813953
210 6AD 0.439655 0.851852
211 7MC 0.439394 0.855422
212 JB6 0.439024 0.873418
213 9K8 0.439024 0.747253
214 XYA 0.438776 0.810811
215 RAB 0.438776 0.810811
216 ADN 0.438776 0.810811
217 NVA LMS 0.438017 0.766667
218 5CA 0.436975 0.793103
219 53H 0.436975 0.772727
220 N0B 0.43662 0.855422
221 YSA 0.436508 0.793103
222 A3P 0.436364 0.905405
223 FDA 0.436242 0.825581
224 YLY 0.435714 0.823529
225 LEU LMS 0.434426 0.766667
226 4YB 0.434109 0.795455
227 H1Q 0.433628 0.893333
228 AF3 ADP 3PG 0.431818 0.875
229 3AT 0.431034 0.906667
230 5N5 0.43 0.786667
231 LSS 0.429752 0.755556
232 NPW 0.42963 0.876543
233 NAJ PYZ 0.429577 0.843373
234 FAD 0.427632 0.865854
235 SFD 0.427632 0.747368
236 FAS 0.427632 0.865854
237 KOY 0.427481 0.842105
238 PPS 0.42735 0.819277
239 EP4 0.427184 0.725
240 AR6 AR6 0.426357 0.958904
241 FNK 0.425806 0.797753
242 A4D 0.425743 0.786667
243 B1U 0.425197 0.769231
244 DTA 0.423077 0.779221
245 P5F 0.42236 0.858824
246 WSA 0.421053 0.802326
247 5X8 0.421053 0.779221
248 649 0.421053 0.758242
249 3AM 0.420561 0.866667
250 A G 0.42029 0.897436
251 G A A A 0.42029 0.886076
252 4TA 0.42029 0.843373
253 J4G 0.419355 0.909091
254 KAA 0.419355 0.747253
255 NDP 0.419118 0.910256
256 MTA 0.419048 0.74359
257 U A G G 0.417266 0.897436
258 F2N 0.417178 0.806818
259 NO7 0.416667 0.871795
260 TXP 0.416058 0.910256
261 NZQ 0.416058 0.898734
262 7D5 0.415094 0.820513
263 ARU 0.414634 0.807229
264 6RE 0.412844 0.731707
265 AV2 0.411765 0.857143
266 A A A 0.41129 0.894737
267 3DH 0.411215 0.74359
268 A2P 0.410714 0.891892
269 M2T 0.409524 0.728395
270 SFG 0.408696 0.766234
271 62F 0.407643 0.853659
272 8Q2 0.407407 0.786517
273 DTP 0.40678 0.846154
274 FA9 0.406061 0.855422
275 PUA 0.405594 0.875
276 A3N 0.405405 0.75641
277 J7C 0.405405 0.719512
278 FAY 0.405063 0.876543
279 1DG 0.40411 0.910256
280 DG1 0.40411 0.910256
281 ZAS 0.40367 0.759494
282 RFL 0.402516 0.835294
283 SA8 0.401709 0.722892
284 A5D 0.401709 0.779221
285 U A 0.401408 0.922078
286 CMX 0.401361 0.816092
287 SCO 0.401361 0.816092
288 XNP 0.4 0.864198
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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