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: 205
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 A1R 0.575221 0.890244
14 AN2 0.571429 0.841463
15 AQP 0.570093 0.851852
16 5FA 0.570093 0.851852
17 NAX 0.569106 0.903614
18 NAI 0.569106 0.890244
19 ANP 0.568807 0.831325
20 M33 0.566038 0.841463
21 AGS 0.564815 0.811765
22 AD9 0.564815 0.831325
23 SAP 0.564815 0.811765
24 ACP 0.560748 0.831325
25 A22 0.557522 0.864198
26 6V0 0.556452 0.902439
27 50T 0.546296 0.819277
28 ACQ 0.540541 0.831325
29 ADX 0.537037 0.775281
30 CA0 0.537037 0.853659
31 AMP 0.533981 0.82716
32 A 0.533981 0.82716
33 ABM 0.533333 0.807229
34 UP5 0.531746 0.855422
35 ATF 0.530973 0.821429
36 3OD 0.529412 0.853659
37 PRX 0.527273 0.831325
38 OAD 0.525424 0.853659
39 48N 0.52381 0.813953
40 5AL 0.522124 0.841463
41 ADQ 0.521368 0.876543
42 BIS 0.516667 0.823529
43 SRA 0.514286 0.788235
44 SRP 0.513043 0.843373
45 8QN 0.512821 0.841463
46 25L 0.512397 0.864198
47 4TC 0.511628 0.835294
48 AMP MG 0.509434 0.785714
49 AP2 0.509259 0.843373
50 A12 0.509259 0.843373
51 AU1 0.509091 0.831325
52 4AD 0.508475 0.855422
53 PAJ 0.508475 0.804598
54 PR8 0.508333 0.880952
55 EAD 0.507143 0.880952
56 TXA 0.504132 0.843373
57 P1H 0.503497 0.882353
58 25A 0.5 0.851852
59 TAT 0.5 0.821429
60 AFH 0.5 0.825581
61 APC 0.5 0.843373
62 TXP 0.496241 0.902439
63 AMO 0.495798 0.865854
64 ADP PO3 0.495575 0.82716
65 ADP MG 0.495495 0.797619
66 G3A 0.492063 0.813953
67 PTJ 0.491803 0.793103
68 ME8 0.491803 0.827586
69 00A 0.491667 0.823529
70 AHX 0.491667 0.813953
71 ATP MG 0.491228 0.797619
72 BEF ADP 0.491071 0.77907
73 ADP BEF 0.491071 0.77907
74 T5A 0.488722 0.894118
75 G5P 0.488189 0.813953
76 5SV 0.487395 0.813953
77 OOB 0.487395 0.864198
78 A4P 0.484848 0.831461
79 DND 0.484615 0.865854
80 NXX 0.484615 0.865854
81 9SN 0.483871 0.813953
82 LAD 0.483607 0.869048
83 RBY 0.482456 0.865854
84 ADV 0.482456 0.865854
85 LAQ 0.48062 0.827586
86 YAP 0.48 0.855422
87 FA5 0.48 0.865854
88 FYA 0.479675 0.864198
89 NB8 0.479675 0.835294
90 DLL 0.479339 0.864198
91 MAP 0.478992 0.811765
92 NAJ PZO 0.478261 0.835294
93 COD 0.477941 0.822222
94 4UU 0.476562 0.901235
95 3UK 0.47541 0.853659
96 CNA 0.474074 0.865854
97 GTA 0.472868 0.786517
98 WAQ 0.471545 0.86747
99 OMR 0.469697 0.83908
100 1ZZ 0.467742 0.827586
101 0WD 0.467153 0.879518
102 DAL AMP 0.466667 0.819277
103 139 0.466667 0.880952
104 ADP ALF 0.466102 0.770115
105 ALF ADP 0.466102 0.770115
106 XAH 0.464567 0.827586
107 VO4 ADP 0.462185 0.819277
108 ADP VO4 0.462185 0.819277
109 ANP MG 0.462185 0.790698
110 4UW 0.462121 0.869048
111 GAP 0.461538 0.831325
112 4UV 0.460938 0.901235
113 SON 0.460177 0.843373
114 TYM 0.458647 0.865854
115 A2R 0.458333 0.864198
116 JB6 0.456 0.845238
117 NPW 0.455882 0.892857
118 YLA 0.455882 0.872093
119 NDP 0.455882 0.879518
120 UPA 0.455224 0.845238
121 YLP 0.454545 0.850575
122 7MD 0.453846 0.870588
123 AMP DBH 0.449612 0.831325
124 62F 0.448718 0.827586
125 2A5 0.448276 0.831325
126 BTX 0.446043 0.808989
127 ATR 0.444444 0.82716
128 YLB 0.444444 0.850575
129 YLC 0.444444 0.870588
130 7D4 0.443478 0.797619
131 BT5 0.442857 0.820225
132 AYB 0.442029 0.840909
133 NZQ 0.442029 0.869048
134 FDA 0.440789 0.822222
135 ADP BMA 0.44 0.853659
136 NA7 0.44 0.865854
137 A3D 0.439716 0.831325
138 5AS 0.438596 0.734043
139 IOT 0.437956 0.840909
140 6FA 0.437909 0.808989
141 ALF ADP 3PG 0.437037 0.764045
142 LA8 ALF 3PG 0.437037 0.764045
143 A A 0.436508 0.829268
144 ARG AMP 0.43609 0.797753
145 NAD 0.435714 0.841463
146 ATP A A A 0.434109 0.839506
147 7D3 0.433628 0.797619
148 LPA AMP 0.432836 0.806818
149 FAD 0.432258 0.818182
150 FAS 0.432258 0.818182
151 PAP 0.432203 0.839506
152 ITT 0.431034 0.804878
153 TYR AMP 0.430769 0.843373
154 YLY 0.430556 0.840909
155 1DG 0.428571 0.879518
156 AOC 0.428571 0.765432
157 DG1 0.428571 0.879518
158 FB0 0.427632 0.815217
159 AVV 0.427419 0.835294
160 AF3 ADP 3PG 0.426471 0.764045
161 NAQ 0.424658 0.793103
162 7MC 0.423358 0.850575
163 SFD 0.423077 0.712871
164 N0B 0.421769 0.894118
165 6AD 0.421488 0.784091
166 TSB 0.419355 0.731183
167 MYR AMP 0.418605 0.806818
168 NAE 0.417808 0.811765
169 ADN 0.417476 0.740741
170 RAB 0.417476 0.740741
171 XYA 0.417476 0.740741
172 4TA 0.415493 0.860465
173 3AT 0.413223 0.829268
174 MTA 0.412844 0.702381
175 DSZ 0.412698 0.752688
176 DZD 0.412587 0.891566
177 FNK 0.4125 0.815217
178 ZID 0.412162 0.831325
179 VMS 0.41129 0.705263
180 52H 0.41129 0.697917
181 54H 0.41129 0.705263
182 AR6 AR6 0.410448 0.851852
183 FAY 0.409938 0.827586
184 5N5 0.409524 0.740741
185 7D5 0.409091 0.77381
186 NJP 0.408451 0.833333
187 EP4 0.407407 0.705882
188 RFL 0.407407 0.811111
189 TAD 0.407407 0.804598
190 A5A 0.406504 0.72043
191 A4D 0.40566 0.719512
192 5CD 0.40566 0.707317
193 XNP 0.405594 0.880952
194 3DH 0.405405 0.702381
195 NDE 0.405229 0.821429
196 A3P 0.405172 0.82716
197 A2P 0.405172 0.814815
198 G5A 0.404959 0.734043
199 SAI 0.404959 0.75
200 AHZ 0.404412 0.766667
201 DTA 0.40367 0.73494
202 SSA 0.403226 0.734043
203 FA9 0.402367 0.829545
204 NSS 0.401575 0.734043
205 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: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1kqp.bio1) has 40 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1KQP; Ligand: ADJ; Similar sites found: 34
This union binding pocket(no: 2) in the query (biounit: 1kqp.bio1) has 45 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3DOO SKM 0.03895 0.41303 1.84502
2 1C3X 8IG 0.04803 0.41155 1.8797
3 4IRP UDP 0.04957 0.41243 1.99203
4 5MX4 HPA 0.04762 0.41248 2.21402
5 2FFU UDP 0.02299 0.40907 2.58303
6 1K97 CIR 0.003055 0.40174 2.95203
7 1K97 ASP 0.003055 0.40174 2.95203
8 3RK1 ATP 0.000495 0.49952 2.95359
9 3UDG TMP 0.01352 0.44588 3.32103
10 1Q19 APC 0.0000326 0.53055 3.69004
11 2C5S AMP 0.0003999 0.52145 3.69004
12 1U6R IOM 0.01349 0.43687 3.69004
13 4OCV ANP 0.02595 0.40359 3.69004
14 2D2F ADP 0.01641 0.43011 4
15 5UDS ATP 0.00005272 0.5616 4.05904
16 2AWN ADP 0.006532 0.45783 4.79705
17 3B9Q MLI 0.009745 0.43458 4.79705
18 5F7J ADE 0.02645 0.42901 4.79705
19 2OQ2 A3P 0.004907 0.43133 4.98084
20 3GP3 SEP 0.04796 0.40902 5.05837
21 1JGT CMA 0.001055 0.43593 5.53506
22 1JGT APC 0.001258 0.43019 5.53506
23 4P86 5GP 0.03828 0.40737 6.01093
24 4UZI IMD 0.01375 0.42164 6.64207
25 4F8L AES 0.04985 0.41214 6.89655
26 3S6X SIA GAL BGC 0.03143 0.43294 7.74908
27 3KTA AP5 0.03297 0.40436 9.24856
28 3X27 TRP 0.04609 0.41394 11.4391
29 1GPM AMP 0.000003805 0.65829 12.5461
30 2BOS GLA GAL GLC 0.0155 0.44195 16.1765
31 2BOS GLA GAL GLC NBU 0.01798 0.43625 16.1765
32 1IH7 GMP 0.01783 0.4325 18.0812
33 1XNG ATP 0.000000000009129 0.85104 38.806
34 1XNG DND 0.0000000001838 0.72685 38.806
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