Receptor
PDB id Resolution Class Description Source Keywords
1JQ3 1.8 Å EC: 2.5.1.16 CRYSTAL STRUCTURE OF SPERMIDINE SYNTHASE IN COMPLEX WITH TRANSITION STATE ANALOGUE ADODATO THERMOTOGA MARITIMA AMINOPROPYLTRANSFERASE HOMO-TETRAMER THERMOPHYLE TRANSITION-STATE ANALOGUE BETA-BARREL STRUCTURAL GENOMICSPSI PROTEIN STRUCTURE INITIATIVE MIDWEST CENTER FOR STRUCTURAL GENOMICS MCSG
Ref.: THE CRYSTAL STRUCTURE OF SPERMIDINE SYNTHASE WITH A MULTISUBSTRATE ADDUCT INHIBITOR. NAT.STRUCT.BIOL. V. 9 27 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AAT A:800;
C:801;
D:802;
Valid;
Valid;
Valid;
none;
none;
none;
ic50 = 0.2 uM
423.533 C18 H29 N7 O3 S c1nc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1JQ3 1.8 Å EC: 2.5.1.16 CRYSTAL STRUCTURE OF SPERMIDINE SYNTHASE IN COMPLEX WITH TRANSITION STATE ANALOGUE ADODATO THERMOTOGA MARITIMA AMINOPROPYLTRANSFERASE HOMO-TETRAMER THERMOPHYLE TRANSITION-STATE ANALOGUE BETA-BARREL STRUCTURAL GENOMICSPSI PROTEIN STRUCTURE INITIATIVE MIDWEST CENTER FOR STRUCTURAL GENOMICS MCSG
Ref.: THE CRYSTAL STRUCTURE OF SPERMIDINE SYNTHASE WITH A MULTISUBSTRATE ADDUCT INHIBITOR. NAT.STRUCT.BIOL. V. 9 27 2002
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1JQ3 ic50 = 0.2 uM AAT C18 H29 N7 O3 S c1nc(c2c(n....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1JQ3 ic50 = 0.2 uM AAT C18 H29 N7 O3 S c1nc(c2c(n....
50% Homology Family (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2PWP - SPD C7 H19 N3 C(CCNCCCN)....
2 2I7C ic50 = 8.5 uM AAT C18 H29 N7 O3 S c1nc(c2c(n....
3 2HTE - MTA C11 H15 N5 O3 S CSC[C@@H]1....
4 4YUX Kd = 180 uM 4JT C8 H8 N2 S c1ccc2c(c1....
5 4YV2 - S4M C14 H24 N6 O3 S C[S@@H](CC....
6 4YV1 ic50 = 830 uM 4K2 C15 H16 N2 O2 c1cc2cccnc....
7 5B1S ic50 = 124 uM BSX C8 H10 F N c1ccc(c(c1....
8 4YUZ ic50 = 9.1 uM 4JV C16 H16 N4 O Cc1ccc(cc1....
9 4YUV - S4M C14 H24 N6 O3 S C[S@@H](CC....
10 4YUW ic50 = 1.7 uM 4JU C7 H15 N CC1CCC(CC1....
11 4YV0 ic50 = 530 uM 4JW C16 H15 N O3 CN(c1ccccc....
12 4YUY ic50 = 460 uM 1SQ C9 H8 N2 c1ccc2c(c1....
13 2O05 - MTA C11 H15 N5 O3 S CSC[C@@H]1....
14 3RW9 ic50 = 5 uM DSH C13 H20 N6 O3 S c1nc(c2c(n....
15 2O0L - S4M C14 H24 N6 O3 S C[S@@H](CC....
16 2O07 - SPD C7 H19 N3 C(CCNCCCN)....
17 2O06 - MTA C11 H15 N5 O3 S CSC[C@@H]1....
18 2PT6 - S4M C14 H24 N6 O3 S C[S@@H](CC....
19 2PT9 ic50 = 35 uM 2MH C7 H15 N CC1CCC(CC1....
20 1JQ3 ic50 = 0.2 uM AAT C18 H29 N7 O3 S c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: AAT; Similar ligands found: 172
No: Ligand ECFP6 Tc MDL keys Tc
1 AAT 1 1
2 DSH 0.634146 0.943662
3 DTA 0.607595 0.810811
4 MTA 0.6 0.797297
5 3DH 0.585366 0.797297
6 5N5 0.564103 0.84507
7 XYA 0.558442 0.819444
8 RAB 0.558442 0.819444
9 ADN 0.558442 0.819444
10 A7D 0.544444 0.875
11 5CD 0.5375 0.805556
12 A4D 0.5375 0.84507
13 5X8 0.532609 0.835616
14 S4M 0.52809 0.858974
15 A5D 0.521277 0.810811
16 EP4 0.518072 0.776316
17 LMS 0.517241 0.662921
18 SAH 0.515789 0.863014
19 M2T 0.511905 0.75641
20 J7C 0.5 0.84
21 AMP 0.5 0.725
22 A 0.5 0.725
23 SON 0.494624 0.722892
24 GJV 0.494505 0.842105
25 6RE 0.494382 0.828947
26 ADX 0.489362 0.662921
27 AOC 0.488889 0.797297
28 A2D 0.483516 0.707317
29 ZAS 0.483146 0.789474
30 SRA 0.477778 0.731707
31 5AD 0.475 0.746479
32 MHZ 0.473684 0.825
33 CA0 0.473684 0.690476
34 BA3 0.473118 0.707317
35 MAO 0.473118 0.759036
36 5AS 0.468085 0.681319
37 B4P 0.468085 0.707317
38 AP5 0.468085 0.707317
39 ADP 0.468085 0.707317
40 ABM 0.467391 0.707317
41 A3N 0.467391 0.835616
42 S8M 0.466019 0.828947
43 TAT 0.464646 0.722892
44 T99 0.464646 0.722892
45 AR6 0.463918 0.707317
46 APR 0.463918 0.707317
47 AT4 0.463158 0.722892
48 AN2 0.463158 0.698795
49 WAQ 0.462264 0.768293
50 LAD 0.462264 0.792683
51 EEM 0.46 0.775
52 SA8 0.459184 0.818182
53 M33 0.458333 0.698795
54 SXZ 0.457944 0.820513
55 1ZZ 0.457944 0.712644
56 A12 0.457447 0.722892
57 AP2 0.457447 0.722892
58 SAI 0.454545 0.826667
59 XAH 0.454545 0.77381
60 G5A 0.454545 0.7
61 50T 0.453608 0.698795
62 SFG 0.453608 0.847222
63 ATP 0.453608 0.707317
64 ACP 0.453608 0.710843
65 HEJ 0.453608 0.707317
66 A6D 0.45283 0.722892
67 ACQ 0.45 0.710843
68 PRX 0.44898 0.731707
69 5FA 0.44898 0.707317
70 AQP 0.44898 0.707317
71 KAA 0.448598 0.733333
72 5AL 0.445545 0.698795
73 ADV 0.444444 0.722892
74 AGS 0.444444 0.714286
75 AD9 0.444444 0.690476
76 RBY 0.444444 0.722892
77 SAP 0.444444 0.714286
78 AU1 0.443299 0.690476
79 7MD 0.442478 0.77381
80 A3G 0.44086 0.849315
81 MYR AMP 0.440367 0.712644
82 25A 0.438095 0.707317
83 5SV 0.438095 0.738095
84 8QN 0.438095 0.698795
85 SMM 0.436893 0.768293
86 SRP 0.436893 0.743902
87 6YZ 0.436893 0.710843
88 SAM 0.435644 0.797468
89 ANP 0.435644 0.690476
90 GAP 0.435644 0.731707
91 Y3J 0.435294 0.726027
92 APC 0.434343 0.722892
93 A3R 0.433962 0.790123
94 7D7 0.433735 0.767123
95 ADP PO3 0.43 0.725
96 DLL 0.429907 0.698795
97 AHX 0.429907 0.717647
98 A22 0.428571 0.698795
99 ADP ALF 0.427184 0.674419
100 ATF 0.427184 0.682353
101 A5A 0.427184 0.648352
102 ALF ADP 0.427184 0.674419
103 A3P 0.427083 0.703704
104 K15 0.425926 0.833333
105 OAD 0.425926 0.690476
106 3UK 0.425926 0.690476
107 9X8 0.425926 0.714286
108 NEC 0.425532 0.77027
109 4UV 0.424779 0.714286
110 OOB 0.424528 0.698795
111 3AM 0.423913 0.7125
112 S7M 0.423077 0.797468
113 SSA 0.423077 0.681319
114 LAQ 0.422414 0.752941
115 B5V 0.422018 0.682353
116 GSU 0.422018 0.681319
117 4AD 0.420561 0.714286
118 AMO 0.420561 0.722892
119 PAJ 0.420561 0.670455
120 B5Y 0.419643 0.674419
121 VMS 0.419048 0.634409
122 54H 0.419048 0.634409
123 52H 0.419048 0.62766
124 ME8 0.418182 0.712644
125 TXA 0.418182 0.682353
126 3OD 0.418182 0.690476
127 4UU 0.417391 0.714286
128 00A 0.416667 0.666667
129 62X 0.416667 0.8125
130 NVA LMS 0.416667 0.659574
131 5CA 0.415094 0.681319
132 8X1 0.415094 0.695652
133 53H 0.415094 0.62766
134 DAL AMP 0.415094 0.698795
135 TSB 0.415094 0.641304
136 3AD 0.413793 0.830986
137 2AM 0.413043 0.703704
138 OMR 0.411765 0.704545
139 9ZA 0.411215 0.666667
140 GEK 0.411215 0.828947
141 9ZD 0.411215 0.666667
142 VO4 ADP 0.409524 0.698795
143 ADP VO4 0.409524 0.698795
144 PR8 0.409091 0.804878
145 7C5 0.408696 0.707317
146 7MC 0.408333 0.755814
147 LSS 0.407407 0.648936
148 ADQ 0.407407 0.710843
149 NSS 0.407407 0.663043
150 A1R 0.407407 0.790123
151 0UM 0.407407 0.88
152 DSZ 0.407407 0.663043
153 YAP 0.40708 0.714286
154 FA5 0.40708 0.722892
155 LPA AMP 0.40678 0.752941
156 PTJ 0.405405 0.659091
157 NB8 0.405405 0.697674
158 FYA 0.405405 0.7625
159 BIS 0.405405 0.705882
160 GA7 0.405172 0.722892
161 A3S 0.40404 0.835616
162 PPS 0.403846 0.644444
163 4UW 0.403361 0.689655
164 7D5 0.402174 0.695122
165 NVA 2AD 0.401961 0.805195
166 MAP 0.401869 0.674419
167 25L 0.401786 0.698795
168 KB1 0.401786 0.807692
169 TAD 0.401709 0.729412
170 LEU LMS 0.4 0.642105
171 OVE 0.4 0.719512
172 649 0.4 0.706522
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1JQ3; Ligand: AAT; 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: 1jq3.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1JQ3; Ligand: AAT; 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: 1jq3.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1JQ3; Ligand: AAT; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1jq3.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
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