Receptor
PDB id Resolution Class Description Source Keywords
2JEV 2.3 Å EC: 2.3.1.57 CRYSTAL STRUCTURE OF HUMAN SPERMINE,SPERMIDINE ACETYLTRANSFERASE IN COMPLEX WITH A BISUBSTRATE ANALOG (N1-A CETYLSPERMINE-S-COA). HOMO SAPIENS ACYLTRANSFERASE ACETYLTRANSFERASE GCN5 RELATED N- ACETYLTRANSFERASE POLYAMINE BIOSYNTHESIS GNAT SPERMINE SPERMIDINE TRANSFERASE BISUBSTRATE
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 ACETYLTRANSFERASE IN COMPLEX WITH A BISUBSTRATE ANALOG (N1-A CETYLSPERMINE-S-COA). HOMO SAPIENS ACYLTRANSFERASE ACETYLTRANSFERASE GCN5 RELATED N- ACETYLTRANSFERASE POLYAMINE BIOSYNTHESIS GNAT SPERMINE SPERMIDINE TRANSFERASE BISUBSTRATE
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 4 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 4 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 3 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
Ligand no: 1; Ligand: NHQ; Similar ligands found: 114
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 CAO 0.757143 0.955056
10 COS 0.757143 0.965909
11 FYN 0.748252 0.988372
12 0FQ 0.746667 0.988506
13 4CO 0.746667 0.977273
14 ACO 0.746479 0.955056
15 COT 0.745223 0.988506
16 NHM 0.743421 0.966292
17 NHW 0.743421 0.966292
18 UOQ 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 3HC 0.727891 0.977012
31 BCO 0.727891 0.965909
32 MLC 0.727891 0.965909
33 1HE 0.727891 0.966292
34 HFQ 0.727273 0.966292
35 CMX 0.727273 0.965517
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 MCD 0.719178 0.94382
47 CA6 0.719178 0.895833
48 MC4 0.718121 0.913979
49 SCA 0.718121 0.965909
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 COW 0.713333 0.955056
55 HGG 0.713333 0.965909
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 CO8 0.705882 0.944444
62 SCO 0.703448 0.965517
63 CA5 0.70303 0.945055
64 2KQ 0.701987 0.944444
65 IRC 0.701987 0.977012
66 BYC 0.701987 0.965909
67 1GZ 0.701987 0.955056
68 CA8 0.701987 0.876289
69 MFK 0.701299 0.944444
70 5F9 0.701299 0.944444
71 UCC 0.701299 0.944444
72 MYA 0.701299 0.944444
73 ST9 0.701299 0.944444
74 DCC 0.701299 0.944444
75 FCX 0.69863 0.933333
76 FAM 0.69863 0.94382
77 BCA 0.697368 0.955056
78 2NE 0.694805 0.944444
79 HDC 0.687898 0.944444
80 1CZ 0.683871 0.955056
81 CA3 0.682927 0.988506
82 YNC 0.679245 0.955056
83 8Z2 0.675 0.934066
84 MRS 0.672956 0.944444
85 MRR 0.672956 0.944444
86 1CV 0.670886 0.965909
87 WCA 0.670886 0.944444
88 4KX 0.666667 0.934066
89 YE1 0.666667 0.954545
90 93P 0.658824 0.977273
91 1HA 0.658537 0.944444
92 DAK 0.658385 0.955556
93 CCQ 0.651899 0.945055
94 S0N 0.641509 0.94382
95 UCA 0.630058 0.944444
96 CO7 0.603774 0.965909
97 COD 0.590604 0.976744
98 4BN 0.588235 0.904255
99 5TW 0.588235 0.904255
100 OXT 0.586021 0.904255
101 ACE SER ASP ALY THR NH2 COA 0.557292 0.94382
102 JBT 0.556701 0.885417
103 PLM COA 0.547059 0.912088
104 COA PLM 0.547059 0.912088
105 COA MYR 0.547059 0.912088
106 HMG 0.544379 0.932584
107 BSJ 0.534031 0.955556
108 PAP 0.485507 0.802326
109 191 0.473988 0.857143
110 A3P 0.452555 0.790698
111 RFC 0.451087 0.944444
112 SFC 0.451087 0.944444
113 PPS 0.444444 0.744681
114 0WD 0.436364 0.78022
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2JEV; Ligand: NHQ; 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: 2jev.bio1) has 33 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2JEV; Ligand: NHQ; Similar sites found: 43
This union binding pocket(no: 2) in the query (biounit: 2jev.bio1) has 60 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4BQS ADP 0.04685 0.42349 1.72414
2 2DPY ADP 0.02738 0.43699 2.29885
3 5LKT BCO 0.007482 0.4286 2.87356
4 4UAP NGA 0.02381 0.41882 3.28947
5 5GVR LMR 0.00579 0.45541 3.44828
6 1TV5 N8E 0.0217 0.44279 3.44828
7 2FT0 ACO 0.01198 0.43739 3.44828
8 1N71 COA 0.0002299 0.51032 4.02299
9 4AG5 ADP 0.03082 0.4363 4.02299
10 1GXU 2HP 0.0006177 0.51644 4.3956
11 5W8E ADE 0.001132 0.44219 4.5977
12 5W8E SXZ 0.001216 0.43838 4.5977
13 1NF8 BOG 0.0274 0.44278 5.17241
14 5FUS DAO 0.04827 0.4122 5.74713
15 4YDS ATP 0.03758 0.42905 6.32184
16 4XPL ACO 0.00484 0.45371 7.36196
17 2NCD ADP 0.02154 0.44588 7.47126
18 1BOB ACO 0.000004954 0.5736 8.62069
19 5E5U MLI 0.02124 0.43059 8.62069
20 5OCA 9QZ 0.03893 0.43192 8.73016
21 1KUV CA5 0.000003321 0.4009 9.1954
22 1WWZ ACO 0.0000004943 0.40303 9.43396
23 5K04 COA 0.0001301 0.51315 9.77011
24 4ONT SIA GAL BGC 0.02268 0.44244 9.77011
25 5KTC FUH 0.002126 0.42194 9.77011
26 5KTC COA 0.002126 0.42194 9.77011
27 2CBZ ATP 0.003101 0.50074 10.3448
28 3B9Q MLI 0.006634 0.45775 10.3448
29 3TDC 0EU 0.002905 0.47722 11.4943
30 4PPF FLC 0.003448 0.49768 12.069
31 1GOJ ADP 0.0124 0.4607 12.069
32 4WZ6 ATP 0.01462 0.45576 12.6437
33 1JI0 ATP 0.01392 0.45384 12.6437
34 4I67 G G G RPC 0.03239 0.42508 12.6437
35 4C2Z MYA 0.001726 0.42104 14.3678
36 4YMU ATP 0.03008 0.43062 14.9425
37 5FVJ ACO 0.0000006657 0.59651 15.0602
38 4R2I ANP 0.01575 0.45079 15.5172
39 4UA3 COA 0.000005617 0.5878 18.9655
40 4NSQ COA 0.00006456 0.54732 18.9655
41 1CM0 COA 0.0001801 0.53577 19.6429
42 4U9W COA 0.000002304 0.58334 20.1149
43 4QC6 30N 0.001013 0.4718 21.2644
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