Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NHQ A:1171;
B:1171;
 Valid;
Valid;
 none;
none;
 Ki = 6 nM
1009.9 C33 H62 N11 O17 P3 S CC(C)...
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: NHQ; Similar ligands found: 138
No: Ligand ECFP6 Tc MDL keys Tc
1 NHQ 1 1
2 SOP 0.805755 0.988506
3 CMC 0.8 0.988506
4 01K 0.796053 0.988506
5 COF 0.772414 0.966292
6 2CP 0.765517 0.977273
7 A1S 0.763889 0.988506
8 3CP 0.760274 0.988506
9 COS 0.757143 0.965909
10 CAO 0.757143 0.955056
11 FYN 0.748252 0.988372
12 4CO 0.746667 0.977273
13 0FQ 0.746667 0.988506
14 ACO 0.746479 0.955056
15 COT 0.745223 0.988506
16 UOQ 0.743421 0.966292
17 NHW 0.743421 0.966292
18 NHM 0.743421 0.966292
19 4CA 0.743243 0.977273
20 OXK 0.743056 0.965909
21 01A 0.741722 0.945055
22 IVC 0.739726 0.977012
23 1VU 0.737931 0.955056
24 3KK 0.736111 0.965909
25 AMX 0.732394 0.976744
26 COK 0.731034 0.965909
27 0ET 0.730263 0.966292
28 93M 0.728916 0.977273
29 CIC 0.728477 0.988506
30 MLC 0.727891 0.965909
31 BCO 0.727891 0.965909
32 1HE 0.727891 0.966292
33 3HC 0.727891 0.977012
34 CMX 0.727273 0.965517
35 HFQ 0.727273 0.966292
36 CO6 0.726027 0.965909
37 CS8 0.72549 0.955556
38 0T1 0.723404 0.965517
39 COA 0.723404 0.988372
40 COO 0.722973 0.965909
41 CAA 0.722973 0.977012
42 TGC 0.721854 0.977273
43 DCA 0.721429 0.943182
44 2MC 0.721088 0.923913
45 30N 0.72028 0.904255
46 CA6 0.719178 0.895833
47 MCD 0.719178 0.94382
48 SCA 0.718121 0.965909
49 MC4 0.718121 0.913979
50 HAX 0.717241 0.94382
51 HXC 0.715232 0.944444
52 GRA 0.715232 0.965909
53 NMX 0.714286 0.893617
54 HGG 0.713333 0.965909
55 COW 0.713333 0.955056
56 MCA 0.711409 0.955056
57 SCD 0.709459 0.965517
58 CAJ 0.709459 0.94382
59 ETB 0.70922 0.910112
60 FAQ 0.708609 0.965909
61 YXS 0.706667 0.876289
62 YXR 0.706667 0.876289
63 CO8 0.705882 0.944444
64 SCO 0.703448 0.965517
65 CA5 0.70303 0.945055
66 2KQ 0.701987 0.944444
67 KFV 0.701987 0.885417
68 CA8 0.701987 0.876289
69 IRC 0.701987 0.977012
70 BYC 0.701987 0.965909
71 1GZ 0.701987 0.955056
72 ST9 0.701299 0.944444
73 UCC 0.701299 0.944444
74 MYA 0.701299 0.944444
75 MFK 0.701299 0.944444
76 5F9 0.701299 0.944444
77 DCC 0.701299 0.944444
78 FCX 0.69863 0.933333
79 FAM 0.69863 0.94382
80 BCA 0.697368 0.955056
81 2NE 0.694805 0.944444
82 HDC 0.687898 0.944444
83 YZS 0.684564 0.876289
84 KGP 0.684564 0.876289
85 1CZ 0.683871 0.955056
86 CA3 0.682927 0.988506
87 YNC 0.679245 0.955056
88 8Z2 0.675 0.934066
89 MRS 0.672956 0.944444
90 MRR 0.672956 0.944444
91 KGJ 0.671053 0.884211
92 WCA 0.670886 0.944444
93 1CV 0.670886 0.965909
94 KGA 0.668831 0.875
95 4KX 0.666667 0.934066
96 YE1 0.666667 0.954545
97 LCV 0.666667 0.867347
98 SO5 0.666667 0.867347
99 93P 0.658824 0.977273
100 1HA 0.658537 0.944444
101 DAK 0.658385 0.955556
102 J5H 0.658385 0.965909
103 CCQ 0.651899 0.945055
104 RMW 0.643275 0.944444
105 S0N 0.641509 0.94382
106 F8G 0.630952 0.904255
107 UCA 0.630058 0.944444
108 7L1 0.614379 0.955056
109 CO7 0.603774 0.965909
110 N9V 0.601227 0.912088
111 COD 0.590604 0.976744
112 5TW 0.588235 0.904255
113 4BN 0.588235 0.904255
114 OXT 0.586021 0.904255
115 ASP ASP ASP ILE NH2 CMC 0.567416 0.94382
116 BUA COA 0.564417 0.932584
117 ACE SER ASP ALY THR NH2 COA 0.56383 0.94382
118 6NA COA 0.556886 0.912088
119 JBT 0.556701 0.885417
120 COA FLC 0.55414 0.954023
121 X90 COA 0.547059 0.912088
122 DCR COA 0.547059 0.912088
123 DAO COA 0.547059 0.912088
124 EO3 COA 0.547059 0.912088
125 MYR COA 0.547059 0.912088
126 DKA COA 0.547059 0.912088
127 PLM COA 0.547059 0.912088
128 HMG 0.544379 0.932584
129 BSJ 0.534031 0.955556
130 MET VAL ASN ALA CMC 0.520833 0.94382
131 PAP 0.485507 0.802326
132 ACE MET LEU GLY PRO NH2 COA 0.480583 0.94382
133 A3P 0.452555 0.790698
134 SFC 0.451087 0.944444
135 RFC 0.451087 0.944444
136 PPS 0.444444 0.744681
137 0WD 0.436364 0.78022
138 5AD NJS 0.432292 0.903226
Similar Ligands (3D)
Ligand no: 1; Ligand: NHQ; Similar ligands found: 0
No: Ligand Similarity coefficient
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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