Receptor
PDB id Resolution Class Description Source Keywords
1KQP 1.03 Å EC: 6.3.5.1 NH3-DEPENDENT NAD+ SYNTHETASE FROM BACILLUS SUBTILIS AT 1 A BACILLUS SUBTILIS LIGASE AMIDOTRANSFERASE ATP PYROPHOSPHATASE NAD-ADENYLATE
Ref.: NH3-DEPENDENT NAD+ SYNTHETASE FROM BACILLUS SUBTILI RESOLUTION. ACTA CRYSTALLOGR.,SECT.D V. 58 1138 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ADJ A:3001;
B:3002;
Valid;
Valid;
none;
none;
submit data
999.663 C31 H44 N11 O21 P3 c1nc(...
EDO A:2001;
A:2002;
A:2008;
B:2003;
B:2004;
B:2005;
B:2006;
B:2007;
B:2009;
B:2010;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
MG A:5001;
A:5002;
B:5003;
B:5004;
B:5005;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
POP A:4001;
B:4002;
Invalid;
Invalid;
none;
none;
submit data
175.959 H2 O7 P2 O[P@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1KQP 1.03 Å EC: 6.3.5.1 NH3-DEPENDENT NAD+ SYNTHETASE FROM BACILLUS SUBTILIS AT 1 A BACILLUS SUBTILIS LIGASE AMIDOTRANSFERASE ATP PYROPHOSPHATASE NAD-ADENYLATE
Ref.: NH3-DEPENDENT NAD+ SYNTHETASE FROM BACILLUS SUBTILI RESOLUTION. ACTA CRYSTALLOGR.,SECT.D V. 58 1138 2002
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1EE1 - DND C21 H27 N6 O15 P2 c1cc(c[n+]....
2 1IH8 - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
3 2NSY - AMP NAD n/a n/a
4 1NSY - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
5 1IFX - DND C21 H27 N6 O15 P2 c1cc(c[n+]....
6 1FYD - AMP C10 H14 N5 O7 P c1nc(c2c(n....
7 1KQP - ADJ C31 H44 N11 O21 P3 c1nc(c2c(n....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1EE1 - DND C21 H27 N6 O15 P2 c1cc(c[n+]....
2 1IH8 - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
3 2NSY - AMP NAD n/a n/a
4 1NSY - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
5 1IFX - DND C21 H27 N6 O15 P2 c1cc(c[n+]....
6 1FYD - AMP C10 H14 N5 O7 P c1nc(c2c(n....
7 1KQP - ADJ C31 H44 N11 O21 P3 c1nc(c2c(n....
8 2PZA - AMP C10 H14 N5 O7 P c1nc(c2c(n....
9 2PZ8 - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
50% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1EE1 - DND C21 H27 N6 O15 P2 c1cc(c[n+]....
2 1IH8 - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
3 2NSY - AMP NAD n/a n/a
4 1NSY - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
5 1IFX - DND C21 H27 N6 O15 P2 c1cc(c[n+]....
6 1FYD - AMP C10 H14 N5 O7 P c1nc(c2c(n....
7 1KQP - ADJ C31 H44 N11 O21 P3 c1nc(c2c(n....
8 1WXI - AMP C10 H14 N5 O7 P c1nc(c2c(n....
9 1WXG - DND C21 H27 N6 O15 P2 c1cc(c[n+]....
10 1WXH - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
11 1WXE - AMP C10 H14 N5 O7 P c1nc(c2c(n....
12 2PZA - AMP C10 H14 N5 O7 P c1nc(c2c(n....
13 2PZ8 - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ADJ; Similar ligands found: 229
No: Ligand ECFP6 Tc MDL keys Tc
1 ADJ 1 1
2 A2D 0.626263 0.875
3 TXD 0.621849 0.91358
4 AP0 0.61157 0.879518
5 BA3 0.598039 0.875
6 AP5 0.592233 0.875
7 B4P 0.592233 0.875
8 APR 0.584906 0.875
9 AR6 0.584906 0.875
10 TXE 0.577236 0.890244
11 ADP 0.576923 0.851852
12 ATP 0.575472 0.851852
13 HEJ 0.575472 0.851852
14 A1R 0.575221 0.890244
15 AT4 0.571429 0.821429
16 AN2 0.571429 0.841463
17 5FA 0.570093 0.851852
18 AQP 0.570093 0.851852
19 NAI 0.569106 0.890244
20 NAX 0.569106 0.903614
21 ANP 0.568807 0.831325
22 M33 0.566038 0.841463
23 AGS 0.564815 0.811765
24 AD9 0.564815 0.831325
25 SAP 0.564815 0.811765
26 ACP 0.560748 0.831325
27 A22 0.557522 0.864198
28 6V0 0.556452 0.902439
29 HQG 0.548673 0.864198
30 A3R 0.547826 0.890244
31 50T 0.546296 0.819277
32 ACQ 0.540541 0.831325
33 80F 0.537879 0.872093
34 ADX 0.537037 0.775281
35 CA0 0.537037 0.853659
36 A 0.533981 0.82716
37 AMP 0.533981 0.82716
38 ABM 0.533333 0.807229
39 45A 0.533333 0.807229
40 KG4 0.53211 0.853659
41 UP5 0.531746 0.855422
42 ATF 0.530973 0.821429
43 8LQ 0.530435 0.821429
44 3OD 0.529412 0.853659
45 PRX 0.527273 0.831325
46 6YZ 0.526316 0.831325
47 OAD 0.525424 0.853659
48 9X8 0.525424 0.833333
49 48N 0.52381 0.813953
50 5AL 0.522124 0.841463
51 ADQ 0.521368 0.876543
52 BIS 0.516667 0.823529
53 SRA 0.514286 0.788235
54 8LH 0.513043 0.821429
55 SRP 0.513043 0.843373
56 8QN 0.512821 0.841463
57 25L 0.512397 0.864198
58 4TC 0.511628 0.835294
59 AP2 0.509259 0.843373
60 A12 0.509259 0.843373
61 AU1 0.509091 0.831325
62 8LE 0.508772 0.811765
63 4AD 0.508475 0.855422
64 PAJ 0.508475 0.804598
65 PR8 0.508333 0.880952
66 EAD 0.507143 0.880952
67 TXA 0.504132 0.843373
68 P1H 0.503497 0.882353
69 ADP MG 0.5 0.82716
70 25A 0.5 0.851852
71 T99 0.5 0.821429
72 APC 0.5 0.843373
73 GA7 0.5 0.821429
74 AFH 0.5 0.825581
75 TAT 0.5 0.821429
76 OZV 0.5 0.851852
77 TXP 0.496241 0.902439
78 AMO 0.495798 0.865854
79 APC MG 0.495575 0.829268
80 ADP PO3 0.495575 0.82716
81 ATP MG 0.495575 0.82716
82 F2R 0.492537 0.829545
83 G3A 0.492063 0.813953
84 ME8 0.491803 0.827586
85 PTJ 0.491803 0.793103
86 00A 0.491667 0.823529
87 AHX 0.491667 0.813953
88 T5A 0.488722 0.894118
89 G5P 0.488189 0.813953
90 5SV 0.487395 0.813953
91 OOB 0.487395 0.864198
92 A4P 0.484848 0.831461
93 NXX 0.484615 0.865854
94 DND 0.484615 0.865854
95 DQV 0.484375 0.864198
96 9SN 0.483871 0.813953
97 LAD 0.483607 0.869048
98 B5V 0.483607 0.843373
99 RBY 0.482456 0.865854
100 ADV 0.482456 0.865854
101 LAQ 0.48062 0.827586
102 FA5 0.48 0.865854
103 YAP 0.48 0.855422
104 NB8 0.479675 0.835294
105 FYA 0.479675 0.864198
106 DLL 0.479339 0.864198
107 MAP 0.478992 0.811765
108 NAJ PZO 0.478261 0.835294
109 COD 0.477941 0.822222
110 4UU 0.476562 0.901235
111 3UK 0.47541 0.853659
112 CNA 0.474074 0.865854
113 GTA 0.472868 0.786517
114 WAQ 0.471545 0.86747
115 OMR 0.469697 0.83908
116 B5M 0.468254 0.833333
117 1ZZ 0.467742 0.827586
118 0WD 0.467153 0.879518
119 139 0.466667 0.880952
120 DAL AMP 0.466667 0.819277
121 ALF ADP 0.466102 0.770115
122 ADP ALF 0.466102 0.770115
123 NAJ PYZ 0.464789 0.797753
124 XAH 0.464567 0.827586
125 9ZA 0.46281 0.802326
126 9ZD 0.46281 0.802326
127 ADP VO4 0.462185 0.819277
128 VO4 ADP 0.462185 0.819277
129 4UW 0.462121 0.869048
130 GAP 0.461538 0.831325
131 4UV 0.460938 0.901235
132 SON 0.460177 0.843373
133 TYM 0.458647 0.865854
134 A2R 0.458333 0.864198
135 B5Y 0.456693 0.833333
136 JB6 0.456 0.845238
137 NPW 0.455882 0.892857
138 YLA 0.455882 0.872093
139 NDP 0.455882 0.879518
140 UPA 0.455224 0.845238
141 YLP 0.454545 0.850575
142 7MD 0.453846 0.870588
143 AMP DBH 0.449612 0.831325
144 LMS 0.449541 0.736264
145 62F 0.448718 0.827586
146 2A5 0.448276 0.831325
147 BTX 0.446043 0.808989
148 YLB 0.444444 0.850575
149 ATR 0.444444 0.82716
150 YLC 0.444444 0.870588
151 7D4 0.443478 0.797619
152 BT5 0.442857 0.820225
153 NZQ 0.442029 0.869048
154 AYB 0.442029 0.840909
155 FDA 0.440789 0.822222
156 ADP BMA 0.44 0.853659
157 NA7 0.44 0.865854
158 A3D 0.439716 0.831325
159 5AS 0.438596 0.734043
160 IOT 0.437956 0.840909
161 6FA 0.437909 0.808989
162 A A 0.436508 0.829268
163 NAD 0.435714 0.841463
164 ATP A 0.434109 0.839506
165 ATP A A A 0.434109 0.839506
166 7D3 0.433628 0.797619
167 LPA AMP 0.432836 0.806818
168 FAS 0.432258 0.818182
169 FAD 0.432258 0.818182
170 PAP 0.432203 0.839506
171 ARG AMP 0.431818 0.797753
172 ITT 0.431034 0.804878
173 YLY 0.430556 0.840909
174 1DG 0.428571 0.879518
175 HFD 0.428571 0.811765
176 AOC 0.428571 0.765432
177 DG1 0.428571 0.879518
178 JSQ 0.428571 0.811765
179 FB0 0.427632 0.815217
180 TYR AMP 0.427481 0.833333
181 AVV 0.427419 0.835294
182 AF3 ADP 3PG 0.426471 0.764045
183 NAQ 0.424658 0.793103
184 7MC 0.423358 0.850575
185 SFD 0.423077 0.712871
186 N0B 0.421769 0.894118
187 6AD 0.421488 0.784091
188 TSB 0.419355 0.731183
189 MYR AMP 0.418605 0.806818
190 NAE 0.417808 0.811765
191 RAB 0.417476 0.740741
192 ADN 0.417476 0.740741
193 XYA 0.417476 0.740741
194 4TA 0.415493 0.860465
195 3AT 0.413223 0.829268
196 MTA 0.412844 0.702381
197 DSZ 0.412698 0.752688
198 DZD 0.412587 0.891566
199 FNK 0.4125 0.815217
200 ZID 0.412162 0.831325
201 VMS 0.41129 0.705263
202 52H 0.41129 0.697917
203 54H 0.41129 0.705263
204 AR6 AR6 0.410448 0.851852
205 FAY 0.409938 0.827586
206 5N5 0.409524 0.740741
207 7D5 0.409091 0.77381
208 NJP 0.408451 0.833333
209 RFL 0.407407 0.811111
210 EP4 0.407407 0.705882
211 TAD 0.407407 0.804598
212 A5A 0.406504 0.72043
213 A4D 0.40566 0.719512
214 5CD 0.40566 0.707317
215 XNP 0.405594 0.880952
216 3DH 0.405405 0.702381
217 NDE 0.405229 0.821429
218 A2P 0.405172 0.814815
219 A3P 0.405172 0.82716
220 SAI 0.404959 0.75
221 G5A 0.404959 0.734043
222 AHZ 0.404412 0.766667
223 DTA 0.40367 0.73494
224 H1Q 0.403361 0.795181
225 SSA 0.403226 0.734043
226 FA9 0.402367 0.829545
227 NSS 0.401575 0.734043
228 NDC 0.4 0.857143
229 NO7 0.4 0.843373
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1KQP; Ligand: ADJ; Similar sites found with APoc: 3
This union binding pocket(no: 1) in the query (biounit: 1kqp.bio1) has 40 residues
No: Leader PDB Ligand Sequence Similarity
1 1XNG ATP 38.806
2 1XNG ATP 38.806
3 1XNG DND 38.806
Pocket No.: 2; Query (leader) PDB : 1KQP; Ligand: ADJ; Similar sites found with APoc: 4
This union binding pocket(no: 2) in the query (biounit: 1kqp.bio1) has 45 residues
No: Leader PDB Ligand Sequence Similarity
1 1XNG ATP 38.806
2 1XNG ATP 38.806
3 1XNG DND 38.806
4 1XNG DND 38.806
APoc FAQ
Feedback