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: 215
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 AR6 0.584906 0.875
9 APR 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 AN2 0.571429 0.841463
16 AT4 0.571429 0.821429
17 AQP 0.570093 0.851852
18 5FA 0.570093 0.851852
19 NAX 0.569106 0.903614
20 NAI 0.569106 0.890244
21 ANP 0.568807 0.831325
22 M33 0.566038 0.841463
23 AD9 0.564815 0.831325
24 AGS 0.564815 0.811765
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 A3R 0.547826 0.890244
30 50T 0.546296 0.819277
31 ACQ 0.540541 0.831325
32 80F 0.537879 0.872093
33 CA0 0.537037 0.853659
34 ADX 0.537037 0.775281
35 AMP 0.533981 0.82716
36 A 0.533981 0.82716
37 ABM 0.533333 0.807229
38 UP5 0.531746 0.855422
39 ATF 0.530973 0.821429
40 3OD 0.529412 0.853659
41 PRX 0.527273 0.831325
42 6YZ 0.526316 0.831325
43 9X8 0.525424 0.833333
44 OAD 0.525424 0.853659
45 48N 0.52381 0.813953
46 5AL 0.522124 0.841463
47 ADQ 0.521368 0.876543
48 BIS 0.516667 0.823529
49 SRA 0.514286 0.788235
50 SRP 0.513043 0.843373
51 8QN 0.512821 0.841463
52 25L 0.512397 0.864198
53 4TC 0.511628 0.835294
54 AP2 0.509259 0.843373
55 A12 0.509259 0.843373
56 AU1 0.509091 0.831325
57 PAJ 0.508475 0.804598
58 4AD 0.508475 0.855422
59 PR8 0.508333 0.880952
60 EAD 0.507143 0.880952
61 TXA 0.504132 0.843373
62 P1H 0.503497 0.882353
63 AFH 0.5 0.825581
64 T99 0.5 0.821429
65 APC 0.5 0.843373
66 TAT 0.5 0.821429
67 GA7 0.5 0.821429
68 25A 0.5 0.851852
69 TXP 0.496241 0.902439
70 AMO 0.495798 0.865854
71 ADP PO3 0.495575 0.82716
72 F2R 0.492537 0.829545
73 G3A 0.492063 0.813953
74 ME8 0.491803 0.827586
75 PTJ 0.491803 0.793103
76 00A 0.491667 0.823529
77 AHX 0.491667 0.813953
78 T5A 0.488722 0.894118
79 G5P 0.488189 0.813953
80 5SV 0.487395 0.813953
81 OOB 0.487395 0.864198
82 A4P 0.484848 0.831461
83 DND 0.484615 0.865854
84 NXX 0.484615 0.865854
85 DQV 0.484375 0.864198
86 9SN 0.483871 0.813953
87 B5V 0.483607 0.843373
88 LAD 0.483607 0.869048
89 RBY 0.482456 0.865854
90 ADV 0.482456 0.865854
91 LAQ 0.48062 0.827586
92 FA5 0.48 0.865854
93 YAP 0.48 0.855422
94 FYA 0.479675 0.864198
95 NB8 0.479675 0.835294
96 DLL 0.479339 0.864198
97 MAP 0.478992 0.811765
98 NAJ PZO 0.478261 0.835294
99 COD 0.477941 0.822222
100 4UU 0.476562 0.901235
101 3UK 0.47541 0.853659
102 CNA 0.474074 0.865854
103 GTA 0.472868 0.786517
104 WAQ 0.471545 0.86747
105 OMR 0.469697 0.83908
106 B5M 0.468254 0.833333
107 1ZZ 0.467742 0.827586
108 0WD 0.467153 0.879518
109 DAL AMP 0.466667 0.819277
110 139 0.466667 0.880952
111 ALF ADP 0.466102 0.770115
112 ADP ALF 0.466102 0.770115
113 NAJ PYZ 0.464789 0.797753
114 XAH 0.464567 0.827586
115 9ZA 0.46281 0.802326
116 9ZD 0.46281 0.802326
117 VO4 ADP 0.462185 0.819277
118 ADP VO4 0.462185 0.819277
119 4UW 0.462121 0.869048
120 GAP 0.461538 0.831325
121 4UV 0.460938 0.901235
122 SON 0.460177 0.843373
123 TYM 0.458647 0.865854
124 A2R 0.458333 0.864198
125 B5Y 0.456693 0.833333
126 JB6 0.456 0.845238
127 NPW 0.455882 0.892857
128 YLA 0.455882 0.872093
129 NDP 0.455882 0.879518
130 UPA 0.455224 0.845238
131 YLP 0.454545 0.850575
132 7MD 0.453846 0.870588
133 AMP DBH 0.449612 0.831325
134 LMS 0.449541 0.736264
135 62F 0.448718 0.827586
136 2A5 0.448276 0.831325
137 BTX 0.446043 0.808989
138 ATR 0.444444 0.82716
139 YLB 0.444444 0.850575
140 YLC 0.444444 0.870588
141 7D4 0.443478 0.797619
142 BT5 0.442857 0.820225
143 NZQ 0.442029 0.869048
144 AYB 0.442029 0.840909
145 FDA 0.440789 0.822222
146 NA7 0.44 0.865854
147 ADP BMA 0.44 0.853659
148 A3D 0.439716 0.831325
149 5AS 0.438596 0.734043
150 IOT 0.437956 0.840909
151 6FA 0.437909 0.808989
152 A A 0.436508 0.829268
153 NAD 0.435714 0.841463
154 ATP A A A 0.434109 0.839506
155 7D3 0.433628 0.797619
156 LPA AMP 0.432836 0.806818
157 FAS 0.432258 0.818182
158 FAD 0.432258 0.818182
159 PAP 0.432203 0.839506
160 ARG AMP 0.431818 0.797753
161 ITT 0.431034 0.804878
162 YLY 0.430556 0.840909
163 AOC 0.428571 0.765432
164 HFD 0.428571 0.811765
165 DG1 0.428571 0.879518
166 1DG 0.428571 0.879518
167 FB0 0.427632 0.815217
168 TYR AMP 0.427481 0.833333
169 AVV 0.427419 0.835294
170 AF3 ADP 3PG 0.426471 0.764045
171 NAQ 0.424658 0.793103
172 7MC 0.423358 0.850575
173 SFD 0.423077 0.712871
174 N0B 0.421769 0.894118
175 6AD 0.421488 0.784091
176 TSB 0.419355 0.731183
177 MYR AMP 0.418605 0.806818
178 NAE 0.417808 0.811765
179 XYA 0.417476 0.740741
180 RAB 0.417476 0.740741
181 ADN 0.417476 0.740741
182 4TA 0.415493 0.860465
183 3AT 0.413223 0.829268
184 MTA 0.412844 0.702381
185 DSZ 0.412698 0.752688
186 DZD 0.412587 0.891566
187 FNK 0.4125 0.815217
188 ZID 0.412162 0.831325
189 54H 0.41129 0.705263
190 VMS 0.41129 0.705263
191 52H 0.41129 0.697917
192 AR6 AR6 0.410448 0.851852
193 FAY 0.409938 0.827586
194 5N5 0.409524 0.740741
195 7D5 0.409091 0.77381
196 NJP 0.408451 0.833333
197 EP4 0.407407 0.705882
198 RFL 0.407407 0.811111
199 TAD 0.407407 0.804598
200 A5A 0.406504 0.72043
201 5CD 0.40566 0.707317
202 A4D 0.40566 0.719512
203 XNP 0.405594 0.880952
204 3DH 0.405405 0.702381
205 NDE 0.405229 0.821429
206 A3P 0.405172 0.82716
207 A2P 0.405172 0.814815
208 SAI 0.404959 0.75
209 G5A 0.404959 0.734043
210 AHZ 0.404412 0.766667
211 DTA 0.40367 0.73494
212 SSA 0.403226 0.734043
213 FA9 0.402367 0.829545
214 NSS 0.401575 0.734043
215 NDC 0.4 0.857143
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: 1
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
Pocket No.: 2; Query (leader) PDB : 1KQP; Ligand: ADJ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1kqp.bio1) has 45 residues
No: Leader PDB Ligand Sequence Similarity
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