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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: 271
No: Ligand ECFP6 Tc MDL keys Tc
1 DND 1 1
2 NXX 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 B4P 0.622449 0.958904
10 AP5 0.622449 0.958904
11 NHD 0.619835 0.945946
12 ZID 0.619048 0.959459
13 NAP 0.619048 0.959459
14 AR6 0.613861 0.958904
15 APR 0.613861 0.958904
16 NAQ 0.611111 0.910256
17 NA0 0.609375 0.946667
18 ADP 0.606061 0.932432
19 ATP 0.60396 0.932432
20 HEJ 0.60396 0.932432
21 NAE 0.603175 0.934211
22 TAP 0.601562 0.897436
23 AN2 0.6 0.92
24 AT4 0.6 0.896104
25 AQP 0.598039 0.932432
26 5FA 0.598039 0.932432
27 NFD 0.596774 0.922078
28 8ID 0.596639 0.923077
29 CA0 0.594059 0.959459
30 M33 0.594059 0.92
31 OOB 0.592593 0.972603
32 AGS 0.592233 0.884615
33 SAP 0.592233 0.884615
34 AD9 0.592233 0.907895
35 N01 0.592 0.945946
36 OAD 0.590909 0.959459
37 ACP 0.588235 0.907895
38 A1R 0.587156 0.873418
39 DQV 0.581197 0.972603
40 3OD 0.580357 0.959459
41 NDE 0.578947 0.946667
42 A3R 0.572727 0.873418
43 WAQ 0.571429 0.897436
44 NDC 0.57037 0.910256
45 A22 0.568807 0.945946
46 DLL 0.567568 0.972603
47 00A 0.567568 0.922078
48 ACQ 0.566038 0.907895
49 ANP 0.566038 0.907895
50 ADX 0.563107 0.841463
51 9X8 0.5625 0.909091
52 A 0.561224 0.905405
53 AMP 0.561224 0.905405
54 NGD 0.560976 0.923077
55 5AL 0.560748 0.945946
56 ABM 0.56 0.881579
57 NJP 0.56 0.96
58 50T 0.557692 0.894737
59 ATF 0.555556 0.896104
60 PRX 0.552381 0.858974
61 NAJ 0.552 0.945946
62 6YZ 0.550459 0.907895
63 SRP 0.550459 0.921053
64 3UK 0.548673 0.959459
65 4AD 0.544643 0.96
66 AMO 0.544643 0.946667
67 ADQ 0.544643 0.959459
68 B5V 0.54386 0.946667
69 9SN 0.543103 0.910256
70 NAX 0.540984 0.8875
71 FYA 0.53913 0.894737
72 1ZZ 0.53913 0.853659
73 SON 0.538462 0.921053
74 B5M 0.538462 0.934211
75 FA5 0.538462 0.946667
76 GAP 0.537037 0.933333
77 TXE 0.536585 0.922078
78 8QN 0.535714 0.945946
79 F2R 0.535433 0.855422
80 AP2 0.533981 0.896104
81 A12 0.533981 0.896104
82 9JJ 0.533784 0.9
83 48N 0.532787 0.910256
84 PAJ 0.530973 0.898734
85 PR8 0.530435 0.864198
86 NCN 0.53 0.808219
87 TXD 0.528455 0.922078
88 6V0 0.528455 0.910256
89 NAI 0.528455 0.922078
90 AHX 0.526316 0.886076
91 BIS 0.525862 0.873418
92 TXA 0.525862 0.946667
93 YAP 0.525424 0.934211
94 G3A 0.525 0.910256
95 SRA 0.524752 0.858974
96 OMR 0.524194 0.865854
97 APC 0.523364 0.896104
98 TAT 0.522936 0.896104
99 T99 0.522936 0.896104
100 25L 0.521368 0.945946
101 G5P 0.520661 0.910256
102 AU1 0.518868 0.907895
103 LAD 0.517241 0.875
104 ME8 0.512821 0.853659
105 NB8 0.512821 0.910256
106 PTJ 0.512821 0.886076
107 B5Y 0.512605 0.934211
108 LAQ 0.512195 0.853659
109 80F 0.51145 0.878049
110 5SV 0.508772 0.817073
111 9ZD 0.508772 0.897436
112 25A 0.508772 0.932432
113 9ZA 0.508772 0.897436
114 139 0.507812 0.8875
115 RBY 0.504587 0.921053
116 ADP PO3 0.504587 0.931507
117 ADV 0.504587 0.921053
118 GTA 0.504065 0.9
119 NDO 0.503704 0.933333
120 EAD 0.50365 0.8875
121 ALF ADP 0.5 0.860759
122 DAL AMP 0.5 0.945946
123 ADP ALF 0.5 0.860759
124 IOT 0.5 0.823529
125 TYM 0.5 0.946667
126 T5A 0.496124 0.855422
127 AP0 0.496063 0.886076
128 4UU 0.495935 0.934211
129 AFH 0.495935 0.898734
130 XAH 0.495868 0.831325
131 A4P 0.492188 0.835294
132 UP5 0.492063 0.934211
133 4UV 0.491803 0.934211
134 MAP 0.486957 0.884615
135 COD 0.484848 0.804598
136 ADJ 0.484615 0.865854
137 GA7 0.483871 0.896104
138 VO4 ADP 0.482456 0.92
139 ADP VO4 0.482456 0.92
140 DZD 0.481203 0.898734
141 BT5 0.481203 0.823529
142 4UW 0.480315 0.898734
143 TYR AMP 0.479675 0.934211
144 M24 0.477941 0.8875
145 AOC 0.47619 0.789474
146 4TC 0.472868 0.910256
147 YLP 0.472441 0.833333
148 7MD 0.472 0.876543
149 NBP 0.471429 0.898734
150 LMS 0.471154 0.797619
151 MYR AMP 0.471074 0.853659
152 P1H 0.468531 0.865854
153 AMP DBH 0.467742 0.933333
154 A A 0.466667 0.932432
155 ODP 0.466165 0.923077
156 DSZ 0.466102 0.813953
157 A2R 0.465517 0.945946
158 PAP 0.464286 0.918919
159 ATP A A A 0.463415 0.945205
160 NAJ PZO 0.463235 0.886076
161 YLA 0.462121 0.833333
162 YLC 0.461538 0.853659
163 YLB 0.461538 0.833333
164 8X1 0.461538 0.747253
165 NMN 0.461538 0.851351
166 ARG AMP 0.460317 0.843373
167 G5A 0.460177 0.772727
168 5AS 0.458716 0.752809
169 NA7 0.458333 0.896104
170 ADP BMA 0.458333 0.959459
171 AVV 0.457627 0.8625
172 2A5 0.455357 0.858974
173 P5A 0.454545 0.73913
174 VMS 0.452991 0.781609
175 54H 0.452991 0.781609
176 ATR 0.451327 0.905405
177 7D4 0.45045 0.846154
178 ITT 0.45045 0.88
179 UPA 0.450382 0.922078
180 LPA AMP 0.449612 0.853659
181 TSB 0.449153 0.811765
182 A5A 0.448276 0.8
183 AYB 0.447761 0.823529
184 HFD 0.447368 0.884615
185 TAD 0.445312 0.875
186 SSA 0.444444 0.793103
187 6FA 0.442953 0.855422
188 GSU 0.442623 0.793103
189 FB0 0.442177 0.777778
190 AHZ 0.44186 0.853659
191 NSS 0.441667 0.813953
192 0WD 0.441176 0.910256
193 BTX 0.441176 0.811765
194 52H 0.440678 0.772727
195 7D3 0.440367 0.846154
196 5CD 0.44 0.773333
197 8PZ 0.44 0.813953
198 6AD 0.439655 0.851852
199 7MC 0.439394 0.855422
200 9K8 0.439024 0.747253
201 JB6 0.439024 0.873418
202 XYA 0.438776 0.810811
203 RAB 0.438776 0.810811
204 ADN 0.438776 0.810811
205 NVA LMS 0.438017 0.766667
206 5CA 0.436975 0.793103
207 53H 0.436975 0.772727
208 N0B 0.43662 0.855422
209 YSA 0.436508 0.793103
210 A3P 0.436364 0.905405
211 FDA 0.436242 0.825581
212 YLY 0.435714 0.823529
213 LEU LMS 0.434426 0.766667
214 4YB 0.434109 0.795455
215 AF3 ADP 3PG 0.431818 0.875
216 3AT 0.431034 0.906667
217 5N5 0.43 0.786667
218 LSS 0.429752 0.755556
219 NPW 0.42963 0.876543
220 NAJ PYZ 0.429577 0.843373
221 SFD 0.427632 0.747368
222 FAS 0.427632 0.865854
223 FAD 0.427632 0.865854
224 PPS 0.42735 0.819277
225 EP4 0.427184 0.725
226 AR6 AR6 0.426357 0.958904
227 FNK 0.425806 0.797753
228 A4D 0.425743 0.786667
229 DTA 0.423077 0.779221
230 P5F 0.42236 0.858824
231 649 0.421053 0.758242
232 WSA 0.421053 0.802326
233 5X8 0.421053 0.779221
234 3AM 0.420561 0.866667
235 A G 0.42029 0.897436
236 G A A A 0.42029 0.886076
237 4TA 0.42029 0.843373
238 KAA 0.419355 0.747253
239 NDP 0.419118 0.910256
240 MTA 0.419048 0.74359
241 U A G G 0.417266 0.897436
242 F2N 0.417178 0.806818
243 TXP 0.416058 0.910256
244 NZQ 0.416058 0.898734
245 7D5 0.415094 0.820513
246 ARU 0.414634 0.807229
247 6RE 0.412844 0.731707
248 AV2 0.411765 0.857143
249 A A A 0.41129 0.894737
250 3DH 0.411215 0.74359
251 A2P 0.410714 0.891892
252 M2T 0.409524 0.728395
253 SFG 0.408696 0.766234
254 62F 0.407643 0.853659
255 8Q2 0.407407 0.786517
256 DTP 0.40678 0.846154
257 FA9 0.406061 0.855422
258 PUA 0.405594 0.875
259 J7C 0.405405 0.719512
260 A3N 0.405405 0.75641
261 FAY 0.405063 0.876543
262 1DG 0.40411 0.910256
263 DG1 0.40411 0.910256
264 ZAS 0.40367 0.759494
265 RFL 0.402516 0.835294
266 SA8 0.401709 0.722892
267 A5D 0.401709 0.779221
268 U A 0.401408 0.922078
269 SCO 0.401361 0.816092
270 CMX 0.401361 0.816092
271 XNP 0.4 0.864198
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2QTR; Ligand: NXX; Similar sites found with APoc: 142
This union binding pocket(no: 1) in the query (biounit: 2qtr.bio2) has 33 residues
No: Leader PDB Ligand Sequence Similarity
1 4WG0 CHD None
2 5CLO NS8 None
3 3UEC ALA ARG TPO LYS None
4 5IUC SIA GAL A2G None
5 4NPT 017 None
6 2W3L DRO None
7 3MYZ TFX None
8 3IWD M2T None
9 1WAP TRP None
10 1JOT GAL A2G 0.75188
11 3LLZ GAL NGA 0.75188
12 1KUJ MMA 0.75188
13 1TOQ AMG 0.75188
14 1M26 GAL A2G 0.75188
15 1JAC AMG 0.75188
16 3BJE URA 1.0582
17 3TW1 AHN 1.5873
18 4NTO 1PW 2.1164
19 1G51 AMP 2.1164
20 3ZUY TCH 2.1164
21 2J4D MHF 2.1164
22 2G3F IZC 2.1164
23 1Y7P RIP 2.6455
24 3DUV KDO 2.6455
25 3AFH GSU 2.6455
26 4XJ7 ADE 2.6455
27 1ON3 DXX 2.6455
28 5FPN KYD 2.6455
29 1U6R IOM 2.6455
30 2WSA MYA 2.6455
31 2WSA 646 2.6455
32 4XCP PLM 2.94118
33 1UGW GAL 3.00752
34 1WS4 GYP 3.00752
35 1WS5 MMA 3.00752
36 1UGY GLA GLC 3.00752
37 5X3D 7XL 3.125
38 2HW1 FRU 3.1746
39 5E62 Z3Q GAL 5N6 3.1746
40 5CX6 CDP 3.1746
41 5C9P FUC 3.1746
42 2GKS ADP 3.1746
43 1NQ7 HIS LYS ILE LEU HIS ARG LEU LEU GLN GLU 3.1746
44 1JCM 137 3.1746
45 1MID LAP 3.2967
46 1NHK CMP 3.47222
47 5N5U AMP 3.7037
48 1R6T TYM 3.7037
49 1JIL 485 3.7037
50 6BT4 KPM 3.7037
51 1R6U TYM 3.7037
52 4XH0 ADP 3.7037
53 3U3Z SEP GLN GLU PTR 3.7037
54 2F6U CIT 3.7037
55 3NOJ PYR 3.7037
56 3VPD ANP 3.7037
57 6GR0 F8W 4.02299
58 2J5B TYE 4.2328
59 1ZUW DGL 4.2328
60 5DK4 5BX 4.2328
61 5DK4 ATP 4.2328
62 2VWT PYR 4.2328
63 3NHB ADP 4.2328
64 1JT1 MCO 4.2328
65 4K38 SAM 4.2328
66 3X1M COA 4.40252
67 2DTJ THR 4.49438
68 2W5P CL8 4.69799
69 1J09 GLU 4.7619
70 1J09 ATP 4.7619
71 3ZIU LSS 4.7619
72 4CJN QNZ 4.7619
73 2DWU DGL 4.7619
74 1POT SPD 4.7619
75 2VVT DGL 4.7619
76 5VZ0 ADP 4.7619
77 4USI AKG 5.19481
78 5Y0N ATP 5.29101
79 2J0B UDP 5.29101
80 1GPM AMP 5.29101
81 3ITJ CIT 5.29101
82 2GZM DGL 5.29101
83 2Z49 AMG 5.29101
84 2YNE YNE 5.29101
85 2YNE NHW 5.29101
86 1NXJ TLA 5.46448
87 5ZDK ATP 5.82011
88 3COW 52H 5.82011
89 3R9C ECL 5.82011
90 4MAF ADX 5.82011
91 3HL4 CDC 5.82011
92 4J75 TYM 6.34921
93 3GP3 SEP 6.34921
94 3FJG 3PG 6.34921
95 1TZD ADP 6.34921
96 1PFY MSP 6.87831
97 5Y0T TAT 6.87831
98 2DQA NAG NAG NAG 7.25806
99 2V0C LEU LMS 7.40741
100 3ND6 ATP 7.60234
101 5XET ME8 7.93651
102 1YID ATP 7.93651
103 5FPE 3TR 7.93651
104 2V57 PRL 7.93651
105 6CHP F0Y 8.07453
106 1F9A ATP 8.33333
107 2PID YSA 8.46561
108 5Y0Q APC 8.46561
109 3ZGJ RMN 8.46561
110 2D5X L35 8.51064
111 2X3F APC 8.99471
112 2F9W PAU 8.99471
113 3HRD NIO 9.52381
114 2YY8 MTA 9.52381
115 2JFQ DGL 9.52381
116 4Q86 AMP 9.52381
117 1JZS MRC 10.0529
118 5E65 5N6 GAL 10.241
119 4D4U FUC 10.582
120 5A7Y SAH 10.582
121 4IRP UDP 11.6402
122 3CEV ARG 11.6402
123 1NUS NMN 12.1693
124 1NUS APC 12.1693
125 5U5G 7VD 12.1693
126 3C8Z 5CA 14.2857
127 4RL4 PPV 14.2857
128 1V47 ADX 14.8148
129 1O6B ADP 15.9763
130 1OD6 PNS 16.25
131 4NAT 2W5 17.5
132 4NAT ADP 17.5
133 5O0B 9FE 18.5185
134 5V49 8WA 19.0476
135 1N1D C2G 21.7054
136 2X1L ADN 23.8095
137 3K9W ADE 26.738
138 3K9W 4PS 26.738
139 3NBK PNS 27.5132
140 1KQN NAD 28.0423
141 3UC5 ATP 33.121
142 3KFL ME8 34.3915
Pocket No.: 2; Query (leader) PDB : 2QTR; Ligand: NXX; Similar sites found with APoc: 62
This union binding pocket(no: 2) in the query (biounit: 2qtr.bio2) has 48 residues
No: Leader PDB Ligand Sequence Similarity
1 2AZC 3TL None
2 4AKB GAL 0.75188
3 3F4F UMP 1.1976
4 5E70 RCD 1.5873
5 4JLZ UTP 1.5873
6 3AIA SAM 1.5873
7 3BP1 GUN 2.1164
8 2B6N ALA PRO THR 2.6455
9 4CS9 AMP 2.6455
10 2X8S AHR AHR AHR 2.6455
11 1XK9 P34 2.6455
12 1F6D UDP 2.6455
13 6GNO XDI 2.96296
14 1WS4 AMG 3.00752
15 1UGY GLA BGC 3.00752
16 2P3V SRT 3.1746
17 2P6W FLC 3.1746
18 1NLU IVA PHI TYB 3.1746
19 3WW2 SF9 3.1746
20 1X8X TYR 3.7037
21 5OJY CIT 3.7037
22 1Q8Q MAN MMA 3.7037
23 3I7S PYR 3.7037
24 4ZTE 4RL 3.7037
25 4L9Z COA 4.2328
26 1YAA MAE 4.2328
27 5Y02 HBX 4.6729
28 5Y02 MXN 4.6729
29 3PH4 AOS 4.73373
30 5TWJ SAM 4.93827
31 4UYG 73B 5.09554
32 1H3F TYE 5.29101
33 1GPM CIT 5.29101
34 5F7U GLC GLC 5.29101
35 3HEE R5P 5.36913
36 5A04 BGC 5.82011
37 4NDN PPK 5.82011
38 5BSZ THM 5.82011
39 5ZI9 FLC 5.82011
40 5VOM 9GY 6.04027
41 1Y42 TYR 6.34921
42 2QIE 8CS 6.75676
43 1FQJ ALF 6.80272
44 1Q11 TYE 6.87831
45 4TVD BGC 7.93651
46 5F90 GLA GAL 8.33333
47 5F90 LMR 8.33333
48 5NM7 GLY 8.46561
49 1P9P SAH 8.46561
50 4KBA 1QM 8.99471
51 1JG3 ADN 9.52381
52 4YJK URA 9.52381
53 5XG5 A2G 9.65517
54 4UBS DIF 10.582
55 4TS1 TYR 11.6402
56 2P39 SCR 12.9032
57 3QH2 3NM 13.7566
58 1DCP HBI 14.4231
59 4WBD CIT 15.3439
60 1FMB HYB 19.2308
61 1U9L ASN ARG PRO ILE LEU SER LEU 21.4286
62 6FS8 E4Z 21.6931
Pocket No.: 3; Query (leader) PDB : 2QTR; Ligand: NXX; Similar sites found with APoc: 31
This union binding pocket(no: 3) in the query (biounit: 2qtr.bio1) has 53 residues
No: Leader PDB Ligand Sequence Similarity
1 4TWL ASC None
2 3ZZQ TRP None
3 3RV5 DXC None
4 1QAW TRP None
5 1BGV GLU 2.6455
6 1M5B BN1 3.1746
7 1P4V GLY 3.1746
8 1LOJ U 3.44828
9 1Q8S MAN MMA 3.7037
10 2ZZV LAC 3.7037
11 1QB7 ADE 3.7037
12 4CFT M48 4.7619
13 5O5Y GLC 4.7619
14 1SGJ OAA 5.29101
15 5W75 SUC 5.29101
16 4NYT PC 5.82011
17 1VRP IOM 5.82011
18 2G36 TRP 5.82011
19 5F6U 5VK 6.36943
20 2XOC ADP 6.87831
21 1H74 ILE 6.87831
22 1APZ ASP 7.0922
23 4R8L ASP 8.99471
24 3ZKN WZV 10.582
25 4ZUL UN1 11.1111
26 1RJW ETF 11.1111
27 6ACS CIT 13.2275
28 3CF6 SP1 15.3439
29 1VAY AZA 15.873
30 2X1L MET 23.8095
31 4JLS 3ZE 25.6579
Pocket No.: 4; Query (leader) PDB : 2QTR; Ligand: NXX; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2qtr.bio1) has 53 residues
No: Leader PDB Ligand Sequence Similarity
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