Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA5 A:901;
Valid;
none;
Ki = 22 nM
1046.67 C33 H47 Br N9 O17 P3 S CC(C)...
MG A:208;
Invalid;
none;
submit data
24.305 Mg [Mg+2...
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: CA5; Similar ligands found: 114
No: Ligand ECFP6 Tc MDL keys Tc
1 CA5 1 1
2 COT 0.850649 0.956044
3 CA3 0.75 0.956044
4 SOP 0.746667 0.934783
5 CMC 0.741722 0.934783
6 COF 0.717949 0.956522
7 4CO 0.70625 0.945652
8 ACO 0.703947 0.904255
9 NHQ 0.70303 0.945055
10 COS 0.701987 0.913979
11 CAO 0.701987 0.904255
12 01A 0.701863 0.978261
13 01K 0.700599 0.934783
14 A1S 0.698718 0.934783
15 0FQ 0.695652 0.956044
16 FYN 0.694805 0.934066
17 4CA 0.691824 0.945652
18 2CP 0.689873 0.924731
19 IVC 0.687898 0.923913
20 BCO 0.687898 0.913979
21 1VU 0.685897 0.904255
22 CO6 0.685897 0.913979
23 3CP 0.685535 0.934783
24 3KK 0.683871 0.913979
25 CAA 0.683544 0.923913
26 TGC 0.68323 0.924731
27 UOQ 0.682927 0.914894
28 NHW 0.682927 0.914894
29 NHM 0.682927 0.914894
30 FAQ 0.68125 0.934783
31 OXK 0.679487 0.913979
32 COK 0.679487 0.913979
33 SCA 0.679245 0.913979
34 MC4 0.679245 0.867347
35 CIC 0.679012 0.934783
36 HFQ 0.678788 0.935484
37 MLC 0.677215 0.913979
38 1HE 0.677215 0.914894
39 3HC 0.677215 0.923913
40 2KQ 0.675 0.894737
41 93M 0.674157 0.945652
42 MCA 0.672956 0.904255
43 COA 0.671053 0.934066
44 0T1 0.671053 0.913043
45 2MC 0.670886 0.876289
46 ETB 0.668874 0.861702
47 DCA 0.668874 0.892473
48 30N 0.668831 0.858586
49 CO8 0.668712 0.894737
50 GRA 0.666667 0.913979
51 HXC 0.666667 0.894737
52 CS8 0.666667 0.905263
53 MFK 0.664634 0.894737
54 ST9 0.664634 0.894737
55 5F9 0.664634 0.894737
56 MYA 0.664634 0.894737
57 UCC 0.664634 0.894737
58 DCC 0.664634 0.894737
59 HGG 0.664596 0.913979
60 COO 0.6625 0.913979
61 0ET 0.660606 0.914894
62 FCX 0.660256 0.924731
63 AMX 0.658065 0.923077
64 BYC 0.654321 0.934783
65 COW 0.654321 0.924731
66 1GZ 0.654321 0.904255
67 IRC 0.654321 0.923913
68 CMX 0.653846 0.913043
69 SCO 0.653846 0.913043
70 BCA 0.650307 0.924731
71 FAM 0.649682 0.934783
72 1CZ 0.648485 0.904255
73 2NE 0.648485 0.914894
74 MCD 0.647799 0.893617
75 CA6 0.647799 0.851485
76 1CV 0.646707 0.913979
77 HAX 0.64557 0.893617
78 YNC 0.64497 0.904255
79 SCD 0.639752 0.913043
80 WCA 0.636905 0.914894
81 93P 0.636872 0.945652
82 NMX 0.63354 0.848485
83 HDC 0.633136 0.894737
84 YE1 0.631902 0.923913
85 CAJ 0.62963 0.893617
86 DAK 0.625731 0.925532
87 CA8 0.624242 0.851485
88 4KX 0.623529 0.905263
89 MRS 0.619883 0.894737
90 MRR 0.619883 0.894737
91 S0N 0.619048 0.913979
92 8Z2 0.612717 0.885417
93 1HA 0.607955 0.914894
94 CCQ 0.6 0.895833
95 UCA 0.575269 0.914894
96 OXT 0.569231 0.877551
97 COD 0.559748 0.923077
98 CO7 0.555556 0.913979
99 4BN 0.54 0.877551
100 5TW 0.54 0.877551
101 JBT 0.526829 0.86
102 BSJ 0.52 0.925532
103 PLM COA 0.513812 0.864583
104 COA MYR 0.513812 0.864583
105 COA PLM 0.513812 0.864583
106 HMG 0.502762 0.882979
107 ACE SER ASP ALY THR NH2 COA 0.497585 0.893617
108 191 0.461538 0.815534
109 PAP 0.449664 0.758242
110 SFC 0.440415 0.914894
111 RFC 0.440415 0.914894
112 0WD 0.417143 0.757895
113 PPS 0.412903 0.707071
114 A3P 0.409396 0.747253
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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