Receptor
PDB id Resolution Class Description Source Keywords
1KUX 1.8 Å EC: 2.3.1.87 X-RAY CRYSTALLOGRAPHIC STUDIES OF SEROTONIN N- ACETYLTRANSFERASE CATALYSIS AND INHIBITION OVIS ARIES ENZYME-INHIBITOR COMPLEX BISUBSTRATE ANALOG ALTERNATE CONFORMATIONS TRANSFERASE
Ref.: X-RAY CRYSTALLOGRAPHIC STUDIES OF SEROTONIN N-ACETYLTRANSFERASE CATALYSIS AND INHIBITION. J.MOL.BIOL. V. 317 215 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA3 A:900;
Valid;
none;
Ki = 340 nM
1009.85 C36 H54 N9 O17 P3 S CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1KUV 2 Å EC: 2.3.1.87 X-RAY CRYSTALLOGRAPHIC STUDIES OF SEROTONIN N-ACETYLTRANSFER CATALYSIS AND INHIBITION OVIS ARIES ENZYME-INHIBITOR COMPLEX BISUBSTRATE ANALOG ALTERNATE CONFORMATIONS TRANSFERASE
Ref.: X-RAY CRYSTALLOGRAPHIC STUDIES OF SEROTONIN N-ACETYLTRANSFERASE CATALYSIS AND INHIBITION. J.MOL.BIOL. V. 317 215 2002
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1L0C - COT C33 H48 N9 O17 P3 S CC(C)(CO[P....
2 1KUX Ki = 340 nM CA3 C36 H54 N9 O17 P3 S CC(C)(CO[P....
3 1KUV Ki = 22 nM CA5 C33 H47 Br N9 O17 P3 S CC(C)(CO[P....
4 1KUY Ki = 48 nM COT C33 H48 N9 O17 P3 S CC(C)(CO[P....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1L0C - COT C33 H48 N9 O17 P3 S CC(C)(CO[P....
2 1KUX Ki = 340 nM CA3 C36 H54 N9 O17 P3 S CC(C)(CO[P....
3 1KUV Ki = 22 nM CA5 C33 H47 Br N9 O17 P3 S CC(C)(CO[P....
4 1KUY Ki = 48 nM COT C33 H48 N9 O17 P3 S CC(C)(CO[P....
5 1CJW - COT C33 H48 N9 O17 P3 S CC(C)(CO[P....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1L0C - COT C33 H48 N9 O17 P3 S CC(C)(CO[P....
2 1KUX Ki = 340 nM CA3 C36 H54 N9 O17 P3 S CC(C)(CO[P....
3 1KUV Ki = 22 nM CA5 C33 H47 Br N9 O17 P3 S CC(C)(CO[P....
4 1KUY Ki = 48 nM COT C33 H48 N9 O17 P3 S CC(C)(CO[P....
5 1CJW - COT C33 H48 N9 O17 P3 S CC(C)(CO[P....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CA3; Similar ligands found: 116
No: Ligand ECFP6 Tc MDL keys Tc
1 CA3 1 1
2 COT 0.879195 1
3 3CP 0.765101 0.977273
4 CA5 0.75 0.956044
5 SOP 0.748299 0.977273
6 A1S 0.744966 0.977273
7 CMC 0.731544 0.977273
8 ACO 0.727891 0.944444
9 COS 0.726027 0.955056
10 CAO 0.726027 0.944444
11 FYN 0.718121 0.977012
12 2CP 0.712418 0.966292
13 CIC 0.711538 0.977273
14 CO6 0.708609 0.955056
15 COW 0.707792 0.966292
16 COF 0.707792 0.955556
17 0FQ 0.707006 1
18 3KK 0.706667 0.955056
19 0T1 0.705479 0.954545
20 93P 0.704142 0.988636
21 2MC 0.703947 0.913979
22 DCA 0.703448 0.932584
23 4CA 0.703226 0.988636
24 FAQ 0.703226 0.977273
25 AMX 0.702703 0.965517
26 OXK 0.701987 0.955056
27 COK 0.701987 0.955056
28 IVC 0.699346 0.965909
29 BCO 0.699346 0.955056
30 1VU 0.697368 0.944444
31 BYC 0.696774 0.977273
32 MCA 0.694805 0.944444
33 COO 0.694805 0.955056
34 CAA 0.694805 0.965909
35 COA 0.693878 0.977012
36 UOQ 0.69375 0.955556
37 NHM 0.69375 0.955556
38 NHW 0.69375 0.955556
39 CAJ 0.69281 0.933333
40 0ET 0.691824 0.955556
41 30N 0.691275 0.894737
42 SCA 0.690323 0.955056
43 MC4 0.690323 0.904255
44 HAX 0.688742 0.933333
45 1HE 0.688312 0.955556
46 3HC 0.688312 0.965909
47 MLC 0.688312 0.955056
48 HXC 0.687898 0.934066
49 CS8 0.6875 0.945055
50 CMX 0.686667 0.954545
51 4CO 0.685535 0.988636
52 NHQ 0.682927 0.988506
53 FCX 0.682119 0.923077
54 01A 0.68125 0.956044
55 ETB 0.680272 0.9
56 MCD 0.679739 0.933333
57 CA6 0.679739 0.886598
58 CO8 0.679245 0.934066
59 2NE 0.679245 0.955556
60 GRA 0.677215 0.955056
61 1CV 0.677019 0.955056
62 SCO 0.675497 0.954545
63 1GZ 0.675159 0.944444
64 HGG 0.675159 0.955056
65 2KQ 0.675159 0.934066
66 CA8 0.675159 0.886598
67 IRC 0.675159 0.965909
68 ST9 0.675 0.934066
69 UCC 0.675 0.934066
70 DCC 0.675 0.934066
71 MFK 0.675 0.934066
72 MYA 0.675 0.934066
73 5F9 0.675 0.934066
74 1HA 0.674699 0.955556
75 TGC 0.672956 0.966292
76 FAM 0.671053 0.933333
77 SCD 0.670968 0.954545
78 BCA 0.670886 0.966292
79 HFQ 0.668712 0.977528
80 NMX 0.664516 0.884211
81 01K 0.660714 0.977273
82 MRS 0.658537 0.934066
83 MRR 0.658537 0.934066
84 1CZ 0.658385 0.944444
85 WCA 0.656442 0.955556
86 YNC 0.654545 0.944444
87 DAK 0.654545 0.966667
88 HDC 0.652439 0.934066
89 S0N 0.648148 0.955056
90 4KX 0.642424 0.945055
91 YE1 0.641509 0.965909
92 8Z2 0.640719 0.923913
93 93M 0.627778 0.988636
94 CCQ 0.598802 0.934783
95 UCA 0.582418 0.955556
96 CO7 0.581818 0.955056
97 COD 0.577922 0.965517
98 OXT 0.575916 0.914894
99 JBT 0.555556 0.895833
100 4BN 0.553846 0.914894
101 5TW 0.553846 0.914894
102 BSJ 0.533333 0.966667
103 COA PLM 0.519774 0.902174
104 COA MYR 0.519774 0.902174
105 PLM COA 0.519774 0.902174
106 HMG 0.508475 0.922222
107 ACE SER ASP ALY THR NH2 COA 0.466346 0.933333
108 PAP 0.465278 0.793103
109 SFC 0.452128 0.955556
110 RFC 0.452128 0.955556
111 191 0.45 0.848485
112 TYM 0.430303 0.818182
113 0WD 0.429412 0.791209
114 PPS 0.426667 0.736842
115 A3P 0.423611 0.781609
116 V1N 0.41358 0.784091
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1KUV; Ligand: CA5; Similar sites found: 165
This union binding pocket(no: 1) in the query (biounit: 1kuv.bio1) has 32 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1GXU 2HP 0.0007524 0.47726 None
2 1KTG AMP 0.03156 0.40873 None
3 5CLO NS8 0.03956 0.40619 None
4 3A1S GDP 0.02309 0.40618 None
5 3A3B FMN 0.03998 0.4012 None
6 1PUA COA 0.00000008522 0.63993 1.22699
7 1QSR ACO 0.00000000253 0.66747 1.23457
8 1QSN COA 0.0000000572 0.64778 1.23457
9 1Q2D COA 0.0000001425 0.63769 1.23457
10 1Q2C COA 0.000003939 0.46586 1.23457
11 4KOT CE3 0.00001709 0.45423 1.23457
12 1G8S MET 0.015 0.43053 1.44928
13 2NCD ADP 0.01601 0.42935 1.44928
14 1G6H ADP 0.003815 0.46597 1.93237
15 3SXN COA 0.00000117 0.57527 2.41546
16 2FT0 ACO 0.0000417 0.52937 2.41546
17 4NYT PC 0.0003597 0.51705 2.41546
18 1JJ7 ADP 0.003754 0.46591 2.41546
19 3PQC GDP 0.01532 0.4275 2.5641
20 1QSC ACE TYR PRO ILE GLN GLU THR 0.02053 0.40521 2.6178
21 2WJG GDP 0.01711 0.4165 2.65957
22 5WUU 7UU 0.04825 0.40111 2.8777
23 4U9W COA 0.0000001441 0.59513 2.89855
24 4C2Z MYA 0.00002235 0.44295 2.89855
25 3WYA GDP 0.02442 0.4086 2.89855
26 3A4M ADP 0.03884 0.40573 2.89855
27 4C2Z 646 0.000004441 0.40129 2.89855
28 3P2H NOO 0.003665 0.43353 2.98507
29 4UA3 COA 0.000007287 0.54636 3.09278
30 3F8K COA 0.0000006057 0.57529 3.125
31 3R96 ACO 0.0001298 0.45901 3.19149
32 3R96 AMP 0.0001298 0.45901 3.19149
33 1SKQ GDP 0.01444 0.42442 3.21839
34 2VZZ SCA 0.00002755 0.48435 3.38164
35 3NHB ADP 0.009253 0.4422 3.38164
36 1N4K I3P 0.01471 0.43039 3.38164
37 3B5J 12D 0.01588 0.42666 3.38164
38 4AG5 ADP 0.0352 0.40984 3.38164
39 1GHE ACO 0.000002203 0.48655 3.38983
40 2W58 ADP 0.009018 0.44594 3.46535
41 2Q4V ACO 0.00000005208 0.60694 3.52941
42 1J6X MET 0.04978 0.40056 3.75
43 4M6T SAM 0.0424 0.41305 3.82514
44 5GK9 ACO 0.0000002227 0.57566 3.86473
45 5LKT BCO 0.0001016 0.48193 3.86473
46 4R2I ANP 0.004431 0.45628 3.86473
47 2OG2 MLI 0.004287 0.44536 3.86473
48 3RC3 ANP 0.0102 0.43229 3.86473
49 3B9Q MLI 0.009417 0.42914 3.86473
50 2DPY ADP 0.02555 0.41557 3.86473
51 3CNL GNP 0.02154 0.41534 3.86473
52 1VHZ APR 0.02474 0.41744 4.0404
53 4URG C2E 0.03988 0.40423 4.19162
54 4XPL ACO 0.0002836 0.485 4.29448
55 2QN6 GDP 0.01439 0.4245 4.30108
56 1IID NHM 0.0001608 0.45935 4.34783
57 4NON GDP 0.02268 0.41024 4.34783
58 1M4I PAP 0.0000001883 0.52296 4.41989
59 1M4I KAN 0.0000001883 0.52296 4.41989
60 1M4I COA 0.0000001883 0.52296 4.41989
61 4R98 GNH 0.01907 0.41409 4.42804
62 4QC6 30N 0.0000391 0.504 4.46927
63 5K04 COA 0.000004806 0.54292 4.83092
64 3K8L CEY 0.04854 0.40703 4.83092
65 3X27 TRP 0.04302 0.40497 4.83092
66 4RI1 ACO 0.00001961 0.52726 4.83871
67 4B5P ACO 0.000003664 0.49145 5
68 1BOB ACO 0.00000001427 0.6436 5.31401
69 4PPF FLC 0.0007757 0.50336 5.31401
70 2AWN ADP 0.001657 0.4824 5.31401
71 3LRE ADP 0.006562 0.45228 5.31401
72 3U6B GDP 0.01749 0.42008 5.31401
73 3ITA AIC 0.02113 0.41589 5.31401
74 5JBQ GDP 0.02728 0.40613 5.31401
75 4G5G GDP 0.02781 0.40571 5.31401
76 3U6K GDP 0.02917 0.40464 5.31401
77 4K7O EKZ 0.03429 0.42169 5.35714
78 3N5C GDP 0.03031 0.40379 5.55556
79 1U9L ASN ARG PRO ILE LEU SER LEU 0.03524 0.40473 5.71429
80 4UYG 73B 0.02592 0.41575 5.73248
81 3D2M COA 0.0000002796 0.56098 5.7971
82 4AVB ACO 0.000003939 0.53593 5.7971
83 4YDS ATP 0.009006 0.43984 5.7971
84 4DKX GDP 0.03464 0.40081 5.7971
85 1FZQ GDP 0.02251 0.41041 6.07735
86 5A7C 5D4 0.02076 0.40268 6.19469
87 5W8E SXZ 0.0000275 0.4668 6.28019
88 5W8E ADE 0.00005544 0.46047 6.28019
89 1YQT ADP 0.005891 0.45215 6.28019
90 4NSQ COA 0.0000003431 0.62002 6.31579
91 5H86 BCO 0.00000000179 0.65203 6.54762
92 1N71 COA 0.000001887 0.57244 6.66667
93 2CBZ ATP 0.002818 0.47191 6.76329
94 2IZ1 ATR 0.008117 0.4429 6.76329
95 4M26 AKG 0.02428 0.41802 6.76329
96 2CW6 3HG 0.04016 0.40256 6.76329
97 4H6U ACO 0.000004119 0.55146 7
98 1F6B GDP 0.02269 0.40655 7.07071
99 1CM0 COA 0.0000006079 0.62425 7.14286
100 5FVJ ACO 0.00000001869 0.61846 7.22892
101 4C2X NHW 0.00002239 0.49229 7.24638
102 5TSH ADP 0.02152 0.42159 7.24638
103 2VBQ BSJ 0.0000115 0.47392 7.27273
104 3W5J GDP 0.003299 0.4693 7.35294
105 4BQS ADP 0.04301 0.40333 7.38636
106 1P0H COA 0.0000002065 0.59743 7.72947
107 1P0H ACO 0.0000002196 0.59743 7.72947
108 4WZ6 ATP 0.01091 0.43851 7.72947
109 5GVR LMR 0.01173 0.43297 7.72947
110 3DC4 ADP 0.01907 0.42239 7.72947
111 2GMP NAG MAN 0.03794 0.4024 7.72947
112 2IL4 COA 0.000001776 0.59417 7.76699
113 5KTC COA 0.0003342 0.41589 7.97872
114 5KTC FUH 0.0003342 0.41589 7.97872
115 3TO7 COA 0.0000002108 0.58832 8.21256
116 2YNC YNC 0.0000283 0.4827 8.21256
117 1JI0 ATP 0.01518 0.42772 8.21256
118 3ZKN WZV 0.01522 0.42766 8.21256
119 3UEC ALA ARG TPO LYS 0.02248 0.41465 8.21918
120 3RDV ASP SER TRP LYS ASP GLY CYS TYR 0.02698 0.41021 8.33333
121 5M04 GDP 0.01809 0.4193 8.61111
122 5E5U MLI 0.01528 0.41999 8.69565
123 1XPJ TLA 0.03267 0.42585 8.73016
124 2B4B COA 0.0000003249 0.60639 8.77193
125 2B4D COA 0.000001144 0.47257 8.77193
126 1S7N COA 0.00004813 0.50993 8.79121
127 2JEV NHQ 0.000003321 0.4009 9.1954
128 4B47 GDP 0.01434 0.42458 9.66184
129 4I90 CHT 0.03092 0.40607 9.66184
130 4P7U 1PS 0.01642 0.41965 9.82143
131 2WPW ACO 0.00000909 0.56064 10.1449
132 3BIY 01K 0.00003854 0.44041 10.1449
133 5I89 69B 0.03564 0.40017 10.1695
134 2WPX ACO 0.000007308 0.43768 10.628
135 5JPH COA 0.0000001089 0.51287 11.1111
136 2ZFN ACO 0.00047 0.45035 11.1111
137 1XP8 AGS 0.009097 0.43489 11.1111
138 2ZR9 DTP 0.01705 0.41658 11.1111
139 4YMU ATP 0.02688 0.41029 11.1111
140 1IYK MYA 0.00002141 0.48086 12.5604
141 2ZW5 COA 0.00003555 0.44078 12.5604
142 3TK1 GDP 0.04252 0.4036 13.0435
143 1KK1 GNP 0.02249 0.41435 13.5266
144 4K30 NLG 0.0001282 0.53816 13.75
145 1QSM ACO 0.0000005152 0.56665 13.8158
146 4J0Q GDP 0.01461 0.42415 14.0097
147 3WY9 GDP 0.01734 0.42027 15.625
148 4PSW COA 0.0000004808 0.46378 15.7895
149 2QQC AG2 0.007639 0.44628 16.9643
150 1I4D GDP 0.03117 0.4069 17.1875
151 4AG9 COA 0.000000001211 0.77847 17.5758
152 4AG9 16G 0.0257 0.40746 17.5758
153 1TIQ COA 0.000008043 0.41938 18.3333
154 5HGZ ACO 0.00000001173 0.56638 20.2899
155 3ZJ0 ACO 0.0000003971 0.51538 20.8738
156 1I1D COA 0.00000002093 0.63662 21.118
157 1I1D 16G 0.00000007134 0.57299 21.118
158 2CNT COA 0.000000008879 0.56095 21.25
159 1BO4 COA 0.0000005035 0.64597 21.4286
160 2VEZ G6P 0.000001369 0.52979 21.5789
161 2VEZ ACO 0.000002808 0.52247 21.5789
162 2ZPA ACO 0.00000005758 0.53319 23.6715
163 4KVX ACO 0.0000002531 0.52745 25
164 2JDC CAO 0.000001767 0.53496 27.3973
165 1WWZ ACO 0.00000001315 0.5827 31.4465
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