Receptor
PDB id Resolution Class Description Source Keywords
3BJ8 2.3 Å EC: 2.3.1.57 SPERMINE/SPERMIDINE N1-ACETYLTRANSFERASE FROM MOUSE: CRYSTAL STRUCTURE OF A TERNARY COMPLEX REVEALS SOLVENT-MEDIATED S PERMINE BINDING MUS MUSCULUS SSAT COA SPERMINE TERNARY COMPLEX ACYLTRANSFERASE CYTOPLASM TRANSFERASE
Ref.: THE CRYSTAL STRUCTURE OF SPERMIDINE/SPERMINE N1-ACETYLTRANSFERASE IN COMPLEX WITH SPERMINE PROVIDES INSIGHTS INTO SUBSTRATE BINDING AND CATALYSIS. BIOCHEMISTRY V. 47 9145 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
COA A:400;
B:401;
C:402;
D:403;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 submit data
767.534 C21 H36 N7 O16 P3 S CC(C)...
SPM C:500;
 Valid;
 none;
 submit data
202.34 C10 H26 N4 C(CCN...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2JEV 2.3 Å EC: 2.3.1.57 CRYSTAL STRUCTURE OF HUMAN SPERMINE,SPERMIDINE ACETYLTRANSFE COMPLEX WITH A BISUBSTRATE ANALOG (N1-ACETYLSPERMINE-S-COA) HOMO SAPIENS ACYLTRANSFERASE ACETYLTRANSFERASE GCN5 RELATED N-ACETYLTRAPOLYAMINE BIOSYNTHESIS GNAT SPERMINE SPERMIDINE TRANSFEBISUBSTRATE
Ref.: MECHANISTIC AND STRUCTURAL ANALYSIS OF HUMAN SPERMIDINE/SPERMINE N(1)-ACETYLTRANSFERASE. BIOCHEMISTRY V. 46 7187 2007
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3BJ7 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
2 2B58 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
3 2FXF - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
4 2JEV Ki = 6 nM NHQ C33 H62 N11 O17 P3 S CC(C)(CO[P....
5 2B3V - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
6 3BJ8 - SPM C10 H26 N4 C(CCNCCCN)....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3BJ7 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
2 2B58 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
3 2FXF - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
4 2JEV Ki = 6 nM NHQ C33 H62 N11 O17 P3 S CC(C)(CO[P....
5 2B3V - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
6 3BJ8 - SPM C10 H26 N4 C(CCNCCCN)....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2BEI - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
2 2Q4V - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
3 3BJ7 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
4 2B58 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
5 2FXF - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
6 2JEV Ki = 6 nM NHQ C33 H62 N11 O17 P3 S CC(C)(CO[P....
7 2B3V - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
8 3BJ8 - SPM C10 H26 N4 C(CCNCCCN)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: COA; Similar ligands found: 243
No: Ligand ECFP6 Tc MDL keys Tc
1 COA 1 1
2 0T1 0.894737 0.976744
3 DCA 0.893805 0.954023
4 COS 0.887931 0.977012
5 ETB 0.877193 0.920455
6 30N 0.871795 0.913979
7 CAO 0.871795 0.965909
8 AMX 0.871795 0.988235
9 SCO 0.864407 0.976744
10 CMX 0.864407 0.976744
11 ACO 0.857143 0.965909
12 FCX 0.857143 0.94382
13 FAM 0.857143 0.954545
14 HAX 0.85 0.954545
15 FYN 0.842975 1
16 3KK 0.842975 0.977012
17 OXK 0.836066 0.977012
18 KGP 0.836066 0.885417
19 SOP 0.836066 0.977012
20 YZS 0.836066 0.885417
21 COK 0.836066 0.977012
22 MCD 0.836066 0.954545
23 CA6 0.836066 0.885417
24 1VU 0.829268 0.965909
25 CMC 0.829268 0.977012
26 CO6 0.829268 0.977012
27 NMX 0.829268 0.903226
28 CAJ 0.822581 0.954545
29 2MC 0.822581 0.934066
30 SCD 0.822581 0.976744
31 2CP 0.81746 0.965909
32 3HC 0.816 0.988372
33 KGJ 0.816 0.893617
34 A1S 0.816 0.977012
35 MLC 0.816 0.977012
36 BCO 0.816 0.977012
37 IVC 0.816 0.988372
38 1HE 0.816 0.955056
39 COD 0.810345 0.988235
40 CAA 0.809524 0.988372
41 MCA 0.809524 0.965909
42 SO5 0.809524 0.876289
43 YE1 0.809524 0.965517
44 COO 0.809524 0.977012
45 LCV 0.809524 0.876289
46 YXS 0.80315 0.885417
47 MC4 0.80315 0.923913
48 YXR 0.80315 0.885417
49 SCA 0.80315 0.977012
50 KGA 0.796875 0.884211
51 HGG 0.796875 0.977012
52 BYC 0.796875 0.977012
53 3CP 0.796875 0.977012
54 COW 0.796875 0.965909
55 CA8 0.796875 0.885417
56 1GZ 0.796875 0.965909
57 KFV 0.796875 0.894737
58 IRC 0.796875 0.988372
59 COF 0.796875 0.955056
60 2KQ 0.796875 0.955056
61 4CA 0.790698 0.965909
62 FAQ 0.790698 0.977012
63 BCA 0.790698 0.965909
64 HXC 0.784615 0.955056
65 GRA 0.784615 0.977012
66 1CV 0.781955 0.977012
67 TGC 0.778626 0.965909
68 1CZ 0.772727 0.965909
69 S0N 0.772727 0.954545
70 CO8 0.772727 0.955056
71 2NE 0.772727 0.955056
72 CIC 0.772727 0.977012
73 MYA 0.766917 0.955056
74 0FQ 0.766917 0.977012
75 DCC 0.766917 0.955056
76 5F9 0.766917 0.955056
77 UCC 0.766917 0.955056
78 MFK 0.766917 0.955056
79 ST9 0.766917 0.955056
80 4CO 0.766917 0.965909
81 01A 0.761194 0.934066
82 0ET 0.761194 0.955056
83 CS8 0.755556 0.944444
84 WCA 0.755556 0.955056
85 NHW 0.75 0.955056
86 HDC 0.75 0.955056
87 NHM 0.75 0.955056
88 4KX 0.75 0.944444
89 UOQ 0.75 0.955056
90 HFQ 0.744526 0.955056
91 MRS 0.744526 0.955056
92 MRR 0.744526 0.955056
93 J5H 0.73913 0.977012
94 YNC 0.73913 0.965909
95 DAK 0.73913 0.944444
96 COA FLC 0.736 0.965116
97 8Z2 0.733813 0.944444
98 NHQ 0.723404 0.988372
99 F8G 0.715278 0.913979
100 1HA 0.713287 0.955056
101 01K 0.708333 0.977012
102 COT 0.703448 0.977012
103 CCQ 0.695652 0.934066
104 CA3 0.693878 0.977012
105 7L1 0.692308 0.965909
106 RMW 0.682119 0.955056
107 CA5 0.671053 0.934066
108 93P 0.666667 0.965909
109 UCA 0.666667 0.955056
110 CO7 0.664234 0.977012
111 N9V 0.647887 0.922222
112 93M 0.64557 0.965909
113 OXT 0.634146 0.913979
114 4BN 0.607143 0.913979
115 5TW 0.607143 0.913979
116 BUA COA 0.605634 0.943182
117 PAP 0.603604 0.811765
118 JBT 0.598837 0.894737
119 BSJ 0.592814 0.944444
120 6NA COA 0.585034 0.922222
121 HMG 0.581081 0.943182
122 MYR COA 0.573333 0.922222
123 EO3 COA 0.573333 0.922222
124 DAO COA 0.573333 0.922222
125 DCR COA 0.573333 0.922222
126 X90 COA 0.573333 0.922222
127 DKA COA 0.573333 0.922222
128 PLM COA 0.573333 0.922222
129 A3P 0.54955 0.8
130 PPS 0.547009 0.752688
131 ASP ASP ASP ILE NH2 CMC 0.536585 0.932584
132 0WD 0.521739 0.788889
133 SFC 0.490683 0.955056
134 RFC 0.490683 0.955056
135 ACE SER ASP ALY THR NH2 COA 0.483333 0.932584
136 3AM 0.482143 0.788235
137 PTJ 0.48062 0.872093
138 MET VAL ASN ALA CMC 0.480447 0.932584
139 4PS 0.477477 0.682353
140 5AD NJS 0.47619 0.913043
141 A22 0.468254 0.813953
142 A2D 0.465517 0.802326
143 PUA 0.462585 0.820225
144 PAJ 0.460938 0.883721
145 HQG 0.460317 0.813953
146 ATR 0.459016 0.8
147 AGS 0.459016 0.806818
148 3OD 0.458015 0.825581
149 ADP 0.453782 0.823529
150 9BG 0.451389 0.788889
151 A2R 0.448819 0.813953
152 8LE 0.448 0.848837
153 ACE MET LEU GLY PRO NH2 COA 0.447917 0.932584
154 UBG 0.447853 0.844444
155 BA3 0.445378 0.802326
156 OAD 0.442748 0.825581
157 NA7 0.442748 0.858824
158 ATP 0.442623 0.823529
159 HEJ 0.442623 0.823529
160 AP5 0.441667 0.802326
161 B4P 0.441667 0.802326
162 5FA 0.439024 0.823529
163 2A5 0.439024 0.847059
164 APR 0.439024 0.802326
165 AR6 0.439024 0.802326
166 AQP 0.439024 0.823529
167 AT4 0.438017 0.816092
168 AN2 0.438017 0.813953
169 48N 0.435714 0.808989
170 JNT 0.435115 0.847059
171 M33 0.434426 0.813953
172 QA7 0.434109 0.848837
173 8LQ 0.434109 0.837209
174 9X8 0.431818 0.806818
175 SRP 0.429688 0.837209
176 ANP 0.428571 0.804598
177 ADQ 0.427481 0.804598
178 YLB 0.426573 0.908046
179 YLP 0.425532 0.886364
180 5AL 0.425197 0.813953
181 7D3 0.425 0.793103
182 AD9 0.424 0.804598
183 APU 0.423611 0.786517
184 CA0 0.422764 0.804598
185 7D4 0.422764 0.793103
186 25L 0.422222 0.813953
187 ATF 0.421875 0.795455
188 F2R 0.421769 0.865169
189 NJP 0.421769 0.806818
190 A2P 0.421488 0.788235
191 8QN 0.419847 0.813953
192 PNS 0.419643 0.682353
193 ACP 0.419355 0.825581
194 KG4 0.419355 0.804598
195 8LH 0.418605 0.837209
196 J4G 0.41791 0.848837
197 NDP 0.417808 0.788889
198 ACQ 0.417323 0.825581
199 A1R 0.416667 0.882353
200 ATP A 0.416058 0.770115
201 ATP A A A 0.416058 0.770115
202 AMP 0.415254 0.8
203 A 0.415254 0.8
204 1ZZ 0.414815 0.842697
205 TXA 0.414815 0.816092
206 FYA 0.414815 0.813953
207 NB8 0.414815 0.808989
208 00A 0.413534 0.758242
209 DLL 0.413534 0.793103
210 AHX 0.413534 0.829545
211 PAX 0.412903 0.793478
212 DQV 0.411348 0.813953
213 OMR 0.409722 0.853933
214 9ZD 0.409091 0.818182
215 25A 0.409091 0.802326
216 9ZA 0.409091 0.818182
217 OOB 0.409091 0.793103
218 NPW 0.408163 0.822222
219 6YZ 0.407692 0.825581
220 WAQ 0.407407 0.860465
221 TAT 0.40625 0.816092
222 T99 0.40625 0.816092
223 4AD 0.406015 0.827586
224 AMO 0.406015 0.837209
225 A3R 0.406015 0.882353
226 B5Y 0.405797 0.786517
227 FA5 0.405797 0.816092
228 KMQ 0.405797 0.795455
229 TXP 0.405405 0.829545
230 45A 0.404959 0.781609
231 ABM 0.404959 0.781609
232 PRX 0.404762 0.825581
233 ME8 0.404412 0.842697
234 BIS 0.404412 0.818182
235 AFH 0.404255 0.78022
236 J7V 0.403846 0.778947
237 LQJ 0.402878 0.781609
238 NAI 0.402778 0.777778
239 ODP 0.402685 0.78022
240 DAL AMP 0.401515 0.793103
241 SRA 0.4 0.784091
242 ADX 0.4 0.752688
243 AU1 0.4 0.804598
Ligand no: 2; Ligand: SPM; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 SPM 1 1
2 NSD 0.833333 0.913043
3 SPD 0.809524 1
4 TER 0.708333 1
5 37Z 0.666667 0.913043
6 SS9 0.653846 0.958333
7 Q9C 0.580645 0.71875
8 OKP 0.548387 0.657143
9 SP5 0.545455 0.71875
10 FKS 0.485714 0.638889
Similar Ligands (3D)
Ligand no: 1; Ligand: COA; Similar ligands found: 0
No: Ligand Similarity coefficient
Ligand no: 2; Ligand: SPM; Similar ligands found: 17
No: Ligand Similarity coefficient
1 DAO 0.9445
2 C14 0.9413
3 BDD 0.9386
4 MD2 0.9385
5 1DO 0.9257
6 12H 0.9228
7 SSV 0.9178
8 MYR 0.9156
9 BRC 0.9069
10 3X1 0.9009
11 TDA 0.8980
12 11A 0.8971
13 O48 0.8810
14 Y39 0.8795
15 M12 0.8731
16 XS6 0.8721
17 ACA ACA 0.8704
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2JEV; Ligand: NHQ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2jev.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2JEV; Ligand: NHQ; 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: 2jev.bio1) has 60 residues
No: Leader PDB Ligand Sequence Similarity
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