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 (2D)
Ligand no: 1; Ligand: ADJ; Similar ligands found: 237
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 B4P 0.592233 0.875
7 AP5 0.592233 0.875
8 AR6 0.584906 0.875
9 APR 0.584906 0.875
10 TXE 0.577236 0.890244
11 ADP 0.576923 0.851852
12 HEJ 0.575472 0.851852
13 ATP 0.575472 0.851852
14 A1R 0.575221 0.890244
15 AN2 0.571429 0.841463
16 AT4 0.571429 0.821429
17 JNT 0.570175 0.853659
18 5FA 0.570093 0.851852
19 AQP 0.570093 0.851852
20 NAI 0.569106 0.890244
21 NAX 0.569106 0.903614
22 ANP 0.568807 0.831325
23 M33 0.566038 0.841463
24 AGS 0.564815 0.811765
25 AD9 0.564815 0.831325
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 AMP MG 0.514286 0.814815
55 SRP 0.513043 0.843373
56 8LH 0.513043 0.821429
57 8QN 0.512821 0.841463
58 25L 0.512397 0.864198
59 4TC 0.511628 0.835294
60 AP2 0.509259 0.843373
61 A12 0.509259 0.843373
62 AU1 0.509091 0.831325
63 8LE 0.508772 0.811765
64 PAJ 0.508475 0.804598
65 4AD 0.508475 0.855422
66 PR8 0.508333 0.880952
67 EAD 0.507143 0.880952
68 QA7 0.504274 0.811765
69 TXA 0.504132 0.843373
70 KMQ 0.504065 0.865854
71 P1H 0.503497 0.882353
72 ADP BEF 0.5 0.82716
73 GA7 0.5 0.821429
74 25A 0.5 0.851852
75 APC 0.5 0.843373
76 TAT 0.5 0.821429
77 AFH 0.5 0.825581
78 ADP MG 0.5 0.82716
79 T99 0.5 0.821429
80 OZV 0.5 0.851852
81 TXP 0.496241 0.902439
82 AMO 0.495798 0.865854
83 APC MG 0.495575 0.829268
84 ADP PO3 0.495575 0.82716
85 ATP MG 0.495575 0.82716
86 F2R 0.492537 0.829545
87 G3A 0.492063 0.813953
88 ME8 0.491803 0.827586
89 PTJ 0.491803 0.793103
90 00A 0.491667 0.823529
91 AHX 0.491667 0.813953
92 T5A 0.488722 0.894118
93 G5P 0.488189 0.813953
94 5SV 0.487395 0.813953
95 OOB 0.487395 0.864198
96 A4P 0.484848 0.831461
97 DND 0.484615 0.865854
98 DQV 0.484375 0.864198
99 9SN 0.483871 0.813953
100 LAD 0.483607 0.869048
101 B5V 0.483607 0.843373
102 V2G 0.482759 0.835294
103 RBY 0.482456 0.865854
104 ADV 0.482456 0.865854
105 LAQ 0.48062 0.827586
106 FA5 0.48 0.865854
107 NB8 0.479675 0.835294
108 FYA 0.479675 0.864198
109 DLL 0.479339 0.864198
110 MAP 0.478992 0.811765
111 BEF ADP 0.478261 0.807229
112 NAJ PZO 0.478261 0.835294
113 COD 0.477941 0.822222
114 4UU 0.476562 0.901235
115 3UK 0.47541 0.853659
116 CNA 0.474074 0.865854
117 GTA 0.472868 0.786517
118 WAQ 0.471545 0.86747
119 OMR 0.469697 0.83908
120 B5M 0.468254 0.833333
121 1ZZ 0.467742 0.827586
122 0WD 0.467153 0.879518
123 139 0.466667 0.880952
124 DAL AMP 0.466667 0.819277
125 L3W 0.466165 0.865854
126 ANP MG 0.466102 0.819277
127 ALF ADP 0.466102 0.770115
128 VO4 ADP 0.466102 0.809524
129 NAJ PYZ 0.464789 0.797753
130 XAH 0.464567 0.827586
131 9ZD 0.46281 0.802326
132 9ZA 0.46281 0.802326
133 4UW 0.462121 0.869048
134 GAP 0.461538 0.831325
135 4UV 0.460938 0.901235
136 SON 0.460177 0.843373
137 TYM 0.458647 0.865854
138 A2R 0.458333 0.864198
139 B5Y 0.456693 0.833333
140 JB6 0.456 0.845238
141 NDP 0.455882 0.879518
142 YLA 0.455882 0.872093
143 NPW 0.455882 0.892857
144 UPA 0.455224 0.845238
145 YLP 0.454545 0.850575
146 7MD 0.453846 0.870588
147 AMP DBH 0.449612 0.831325
148 LMS 0.449541 0.736264
149 62F 0.448718 0.827586
150 2A5 0.448276 0.831325
151 BTX 0.446043 0.808989
152 YLC 0.444444 0.870588
153 ATR 0.444444 0.82716
154 YLB 0.444444 0.850575
155 7D4 0.443478 0.797619
156 BT5 0.442857 0.820225
157 AYB 0.442029 0.840909
158 NZQ 0.442029 0.869048
159 FDA 0.440789 0.822222
160 ADP BMA 0.44 0.853659
161 NA7 0.44 0.865854
162 A3D 0.439716 0.831325
163 5AS 0.438596 0.734043
164 IOT 0.437956 0.840909
165 6FA 0.437909 0.808989
166 ALF ADP 3PG 0.437037 0.764045
167 NAD 0.435714 0.841463
168 ATP A 0.434109 0.839506
169 ATP A A A 0.434109 0.839506
170 7D3 0.433628 0.797619
171 LPA AMP 0.432836 0.806818
172 FAD 0.432258 0.818182
173 FAS 0.432258 0.818182
174 PAP 0.432203 0.839506
175 ARG AMP 0.431818 0.797753
176 ITT 0.431034 0.804878
177 YLY 0.430556 0.840909
178 JSQ 0.428571 0.811765
179 DG1 0.428571 0.879518
180 HFD 0.428571 0.811765
181 AOC 0.428571 0.765432
182 1DG 0.428571 0.879518
183 FB0 0.427632 0.815217
184 D4F 0.427586 0.806818
185 AVV 0.427419 0.835294
186 AF3 ADP 3PG 0.426471 0.764045
187 NAQ 0.424658 0.793103
188 7MC 0.423358 0.850575
189 SFD 0.423077 0.712871
190 N0B 0.421769 0.894118
191 6AD 0.421488 0.784091
192 TSB 0.419355 0.731183
193 MYR AMP 0.418605 0.806818
194 NAE 0.417808 0.811765
195 XYA 0.417476 0.740741
196 RAB 0.417476 0.740741
197 ADN 0.417476 0.740741
198 4TA 0.415493 0.860465
199 3AT 0.413223 0.829268
200 MTA 0.412844 0.702381
201 DSZ 0.412698 0.752688
202 DZD 0.412587 0.891566
203 FNK 0.4125 0.815217
204 ZID 0.412162 0.831325
205 VMS 0.41129 0.705263
206 54H 0.41129 0.705263
207 52H 0.41129 0.697917
208 AR6 AR6 0.410448 0.851852
209 FAY 0.409938 0.827586
210 5N5 0.409524 0.740741
211 7D5 0.409091 0.77381
212 NJP 0.408451 0.833333
213 EP4 0.407407 0.705882
214 RFL 0.407407 0.811111
215 TAD 0.407407 0.804598
216 A5A 0.406504 0.72043
217 LEU LMS 0.40625 0.690722
218 A4D 0.40566 0.719512
219 5CD 0.40566 0.707317
220 XNP 0.405594 0.880952
221 3DH 0.405405 0.702381
222 NDE 0.405229 0.821429
223 A3P 0.405172 0.82716
224 A2P 0.405172 0.814815
225 SAI 0.404959 0.75
226 G5A 0.404959 0.734043
227 AHZ 0.404412 0.766667
228 DTA 0.40367 0.73494
229 CUU 0.403361 0.829268
230 H1Q 0.403361 0.795181
231 SSA 0.403226 0.734043
232 NAD IBO 0.402878 0.829268
233 NAD TDB 0.402878 0.829268
234 FA9 0.402367 0.829545
235 NSS 0.401575 0.734043
236 NO7 0.4 0.843373
237 NDC 0.4 0.857143
Similar Ligands (3D)
Ligand no: 1; Ligand: ADJ; Similar ligands found: 1
No: Ligand Similarity coefficient
1 AMP NAD 0.9948
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
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