Receptor
PDB id Resolution Class Description Source Keywords
1CJW 1.8 Å EC: 2.-.-.- SEROTONIN N-ACETYLTRANSFERASE COMPLEXED WITH A BISUBSTRATE A OVIS ARIES N-ACETYL TRANSFERASE TRANSFERASE
Ref.: THE STRUCTURAL BASIS OF ORDERED SUBSTRATE BINDING B SEROTONIN N-ACETYLTRANSFERASE: ENZYME COMPLEX AT 1. RESOLUTION WITH A BISUBSTRATE ANALOG. CELL(CAMBRIDGE,MASS.) V. 97 361 1999
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
COT A:400;
Valid;
none;
submit data
967.771 C33 H48 N9 O17 P3 S CC(C)...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1CJW 1.8 Å EC: 2.-.-.- SEROTONIN N-ACETYLTRANSFERASE COMPLEXED WITH A BISUBSTRATE A OVIS ARIES N-ACETYL TRANSFERASE TRANSFERASE
Ref.: THE STRUCTURAL BASIS OF ORDERED SUBSTRATE BINDING B SEROTONIN N-ACETYLTRANSFERASE: ENZYME COMPLEX AT 1. RESOLUTION WITH A BISUBSTRATE ANALOG. CELL(CAMBRIDGE,MASS.) V. 97 361 1999
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 236 families.
1 1CJW - 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: COT; Similar ligands found: 117
No: Ligand ECFP6 Tc MDL keys Tc
1 COT 1 1
2 CA3 0.879195 1
3 CA5 0.850649 0.956044
4 SOP 0.795775 0.977273
5 CMC 0.777778 0.977273
6 COF 0.751678 0.955556
7 0FQ 0.75 1
8 NHQ 0.745223 0.988506
9 ACO 0.737931 0.944444
10 CAO 0.736111 0.944444
11 COS 0.736111 0.955056
12 A1S 0.731544 0.977273
13 FYN 0.727891 0.977012
14 4CO 0.727273 0.988636
15 FAQ 0.723684 0.977273
16 4CA 0.723684 0.988636
17 01A 0.722581 0.956044
18 2CP 0.721854 0.966292
19 01K 0.720497 0.977273
20 BCO 0.72 0.955056
21 IVC 0.72 0.965909
22 1VU 0.718121 0.944444
23 CO6 0.718121 0.955056
24 3CP 0.717105 0.977273
25 3KK 0.716216 0.955056
26 0T1 0.715278 0.954545
27 CAA 0.715232 0.965909
28 UOQ 0.713376 0.955556
29 NHW 0.713376 0.955556
30 NHM 0.713376 0.955556
31 DCA 0.713287 0.932584
32 COK 0.711409 0.955056
33 OXK 0.711409 0.955056
34 SCA 0.710526 0.955056
35 MC4 0.710526 0.904255
36 HFQ 0.708861 0.977528
37 3HC 0.708609 0.965909
38 1HE 0.708609 0.955556
39 MLC 0.708609 0.955056
40 BYC 0.705882 0.977273
41 COW 0.705882 0.966292
42 MCA 0.703947 0.944444
43 COA 0.703448 0.977012
44 TGC 0.703226 0.966292
45 2MC 0.701987 0.913979
46 30N 0.70068 0.894737
47 CIC 0.698718 0.977273
48 2NE 0.698718 0.955556
49 CS8 0.696203 0.945055
50 HGG 0.694805 0.955056
51 COO 0.69281 0.955056
52 FCX 0.691275 0.923077
53 0ET 0.689873 0.955556
54 ETB 0.689655 0.9
55 AMX 0.689189 0.965517
56 GRA 0.685897 0.955056
57 HXC 0.685897 0.934066
58 CMX 0.684564 0.954545
59 SCO 0.684564 0.954545
60 2KQ 0.683871 0.934066
61 IRC 0.683871 0.965909
62 1GZ 0.683871 0.944444
63 93M 0.682081 0.988636
64 FAM 0.68 0.933333
65 BCA 0.679487 0.966292
66 MCD 0.677632 0.933333
67 CO8 0.677215 0.934066
68 HAX 0.675497 0.933333
69 1CV 0.675 0.955056
70 CA8 0.673077 0.886598
71 MFK 0.672956 0.934066
72 MYA 0.672956 0.934066
73 UCC 0.672956 0.934066
74 DCC 0.672956 0.934066
75 ST9 0.672956 0.934066
76 5F9 0.672956 0.934066
77 1HA 0.672727 0.955556
78 SCD 0.668831 0.954545
79 1CZ 0.666667 0.944444
80 CA6 0.666667 0.886598
81 WCA 0.664596 0.955556
82 NMX 0.662338 0.884211
83 HDC 0.660494 0.934066
84 CAJ 0.658065 0.933333
85 S0N 0.65625 0.955056
86 YNC 0.652439 0.944444
87 DAK 0.652439 0.966667
88 4KX 0.650307 0.945055
89 YE1 0.649682 0.965909
90 MRR 0.646341 0.934066
91 MRS 0.646341 0.934066
92 93P 0.643678 0.988636
93 8Z2 0.638554 0.923913
94 CCQ 0.625767 0.934783
95 UCA 0.597765 0.955556
96 OXT 0.590426 0.914894
97 COD 0.585526 0.965517
98 CO7 0.579268 0.955056
99 JBT 0.561224 0.895833
100 4BN 0.559586 0.914894
101 5TW 0.559586 0.914894
102 BSJ 0.53886 0.966667
103 HMG 0.522988 0.922222
104 COA PLM 0.517045 0.902174
105 PLM COA 0.517045 0.902174
106 COA MYR 0.517045 0.902174
107 ACE SER ASP ALY THR NH2 COA 0.507463 0.933333
108 191 0.48 0.848485
109 PAP 0.471831 0.793103
110 SFC 0.456989 0.955556
111 RFC 0.456989 0.955556
112 TYM 0.435583 0.818182
113 0WD 0.434524 0.791209
114 PPS 0.432432 0.736842
115 A3P 0.429577 0.781609
116 V1N 0.41875 0.784091
117 WSA 0.418182 0.742268
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1CJW; Ligand: COT; Similar sites found: 170
This union binding pocket(no: 1) in the query (biounit: 1cjw.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1GXU 2HP 0.000192 0.51134 None
2 1G6H ADP 0.002614 0.47265 None
3 3A1S GDP 0.01525 0.41141 None
4 1ZJ6 G3D 0.02116 0.40439 None
5 1M7G AV2 0.02454 0.40873 1.20482
6 1QSN COA 0.00000004076 0.64754 1.23457
7 1Q2D COA 0.00000007949 0.64267 1.23457
8 1QSR ACO 0.00000005042 0.60706 1.23457
9 1Q2C COA 0.000002732 0.54753 1.23457
10 2NCD ADP 0.01609 0.42546 1.80723
11 1G8S MET 0.02051 0.41769 1.80723
12 2XT3 ADP 0.01026 0.43726 2.40964
13 5W8E ADE 0.0001248 0.43647 2.40964
14 5W8E SXZ 0.0001349 0.43069 2.40964
15 2QN6 GDP 0.01021 0.42841 2.40964
16 4YMU ATP 0.01662 0.4175 2.40964
17 1U0J ADP 0.01797 0.41575 2.40964
18 1BG2 ADP 0.03992 0.40548 2.40964
19 2X77 GDP 0.024 0.40169 2.40964
20 3SXN COA 0.0000007973 0.57635 3.01205
21 4QC6 30N 0.00003297 0.5019 3.01205
22 3PQC GDP 0.008807 0.43647 3.01205
23 4CUB GAL NAG 0.01859 0.42663 3.01205
24 2WJG GDP 0.01194 0.42065 3.01205
25 3TK1 GDP 0.02235 0.41504 3.01205
26 1YRE COA 0.009095 0.41132 3.01205
27 2WHX ADP 0.04252 0.40187 3.01205
28 2WIC GNP 0.02448 0.40127 3.01205
29 2Q4V ACO 0.0000002154 0.57547 3.61446
30 4UA3 COA 0.000005099 0.54753 3.61446
31 4U9W COA 0.000002474 0.53835 3.61446
32 2AWN ADP 0.001037 0.49282 3.61446
33 1GHE ACO 0.000008457 0.48345 3.61446
34 2CBZ ATP 0.001882 0.4781 3.61446
35 2KIN ADP 0.003136 0.4672 3.61446
36 1LVG ADP 0.01346 0.42673 3.61446
37 4R98 GNH 0.01166 0.42117 3.61446
38 3A4M ADP 0.02327 0.4141 3.61446
39 5FG3 GDP 0.01939 0.41404 3.61446
40 3WYA GDP 0.02102 0.40826 3.61446
41 1XMV ADP 0.01807 0.40779 3.61446
42 4UYG 73B 0.02546 0.41314 3.82166
43 4ONT SIA GAL BGC 0.03646 0.40458 3.87597
44 2VZZ SCA 0.00004063 0.47011 4.21687
45 3NHB ADP 0.007196 0.44456 4.21687
46 1JI0 ATP 0.009149 0.4356 4.21687
47 3B5J 12D 0.01141 0.43052 4.21687
48 4FRZ ADP 0.01753 0.42311 4.21687
49 3COB ADP 0.018 0.42234 4.21687
50 1F9V ADP 0.01808 0.42226 4.21687
51 4AG5 ADP 0.02134 0.41845 4.21687
52 1MKY GDP 0.01534 0.41517 4.21687
53 1OXV ANP 0.02026 0.41305 4.21687
54 3TE4 ACO 0.00001497 0.51636 4.81928
55 4R2I ANP 0.002791 0.4628 4.81928
56 2OG2 MLI 0.001566 0.45838 4.81928
57 5LKT BCO 0.0003761 0.4534 4.81928
58 3B9Q MLI 0.004598 0.44541 4.81928
59 4KFU ACP 0.006999 0.44519 4.81928
60 3RC3 ANP 0.006566 0.4383 4.81928
61 5TSH ADP 0.01035 0.43597 4.81928
62 4JCA CIT 0.01545 0.42864 4.81928
63 3EC1 GDP 0.01516 0.41154 4.81928
64 4BQS ADP 0.03205 0.40668 4.81928
65 4K7O EKZ 0.03338 0.41802 5.35714
66 1JJ7 ADP 0.002574 0.47192 5.42169
67 4RI1 ACO 0.0004172 0.4636 5.42169
68 1SKQ GDP 0.01037 0.42808 5.42169
69 3U6B GDP 0.0143 0.42087 5.42169
70 4NON GDP 0.01208 0.42039 5.42169
71 1D8T GDP 0.01918 0.41027 5.42169
72 2HT6 GDP 0.02429 0.40897 5.42169
73 5JBQ GDP 0.02071 0.40859 5.42169
74 4G5G GDP 0.02238 0.40688 5.42169
75 3U6K GDP 0.02626 0.40337 5.42169
76 3MD0 GDP 0.0331 0.40197 5.42169
77 3P7G MAN 0.03323 0.4081 5.47945
78 3N5C GDP 0.01939 0.41003 5.55556
79 5K04 COA 0.000003821 0.54138 6.0241
80 4B5P ACO 0.000009711 0.50488 6.0241
81 4U00 ADP 0.001499 0.48564 6.0241
82 2VVG ADP 0.006903 0.44677 6.0241
83 4C2Z MYA 0.00006821 0.41569 6.0241
84 2CFC KPC 0.03037 0.40917 6.0241
85 5H86 BCO 0.00000003802 0.59321 6.62651
86 1BOB ACO 0.0000002794 0.58295 6.62651
87 4PPF FLC 0.0002589 0.53238 6.62651
88 2PZE ATP 0.003706 0.46263 6.62651
89 2W58 ADP 0.005838 0.4539 6.62651
90 3LRE ADP 0.005952 0.45035 6.62651
91 1FZQ GDP 0.0122 0.42017 6.62651
92 4CVN ADP 0.04105 0.40092 6.62651
93 2O1C PPV 0.004738 0.42294 6.66667
94 2IL4 COA 0.0000009832 0.60018 6.79612
95 4DKX GDP 0.02603 0.40356 6.94444
96 1CM0 COA 0.0000003692 0.62834 7.22892
97 4NSQ COA 0.0000001944 0.62491 7.22892
98 1N71 COA 0.000001376 0.57249 7.22892
99 3D2M COA 0.0000002875 0.55069 7.22892
100 1T5C ADP 0.006456 0.4468 7.22892
101 4YDS ATP 0.01032 0.43284 7.22892
102 5M04 GDP 0.01111 0.42653 7.22892
103 1XX6 ADP 0.02381 0.41634 7.22892
104 4WOH 4NP 0.01512 0.4079 7.22892
105 2VBQ BSJ 0.000009232 0.46393 7.27273
106 2WDQ CBE 0.0359 0.40554 7.82609
107 2D2F ADP 0.0006072 0.50094 7.83133
108 1M4I PAP 0.0000004953 0.49528 7.83133
109 1M4I KAN 0.0000004953 0.49528 7.83133
110 1M4I COA 0.0000004953 0.49528 7.83133
111 1YQT ADP 0.005081 0.45165 7.83133
112 5GVR LMR 0.004405 0.42733 7.83133
113 4H6U ACO 0.000006424 0.53737 8.43373
114 1SVI GDP 0.01127 0.42622 8.43373
115 3DC4 ADP 0.01576 0.42309 8.43373
116 3CNL GNP 0.01335 0.42242 8.43373
117 1PVC ILE SER GLU VAL 0.03339 0.41736 8.43373
118 1F6B GDP 0.01533 0.41131 8.43373
119 4LOC OXM 0.01827 0.40718 8.43373
120 2B4B COA 0.0000003501 0.59856 9.03614
121 2B4D COA 0.000001561 0.57008 9.03614
122 3W5J GDP 0.008108 0.44531 9.03614
123 4J0Q GDP 0.01182 0.42514 9.03614
124 1IZC PYR 0.03284 0.42424 9.03614
125 5W3Y ACO 0.03389 0.40656 9.03614
126 5W3X ACO 0.03581 0.40583 9.03614
127 1S7N COA 0.00002451 0.51761 9.63855
128 4WZ6 ATP 0.008422 0.44086 9.63855
129 2DPY ADP 0.01806 0.41995 9.63855
130 1R0X ATP 0.01972 0.41366 9.63855
131 4P7U 1PS 0.01835 0.41138 9.82143
132 3TO7 COA 0.0000007891 0.55852 10.241
133 2YNC YNC 0.00009176 0.47389 10.241
134 1RE0 GDP 0.01734 0.41655 10.241
135 5CK5 GDP 0.03299 0.40204 10.241
136 5E5U MLI 0.01455 0.428 10.8434
137 5JPH COA 0.0000001798 0.61126 11.1111
138 5GK9 ACO 0.0000006305 0.55144 11.4458
139 3R96 AMP 0.00007279 0.42648 11.4458
140 3R96 ACO 0.00007279 0.42648 11.4458
141 4B47 GDP 0.01127 0.42622 12.0482
142 3LN9 FLC 0.01492 0.41684 12.2302
143 2WPW ACO 0.00002504 0.53451 12.6506
144 3BIY 01K 0.0004817 0.41782 12.6506
145 2WPX ACO 0.00001245 0.54233 13.253
146 1YZG GDP 0.01685 0.40928 13.253
147 4K30 NLG 0.02994 0.40826 13.75
148 1QSM ACO 0.000001223 0.54537 13.8158
149 1XP8 AGS 0.007351 0.43577 13.8554
150 2ZR9 DTP 0.009229 0.42628 13.8554
151 4P3Y GDP 0.01547 0.41911 13.8554
152 2ZFN ACO 0.004612 0.40539 13.8554
153 3CZ7 ACO 0.004624 0.40255 13.8554
154 4C2X NHW 0.00006281 0.41296 15.0602
155 3WY9 GDP 0.01545 0.41914 15.625
156 1IYK MYA 0.00008125 0.44721 15.6627
157 4PSW COA 0.0000005745 0.61108 15.7895
158 1KK1 GNP 0.02082 0.41244 16.8675
159 2OBM ADP 0.04161 0.40287 17.4699
160 4AG9 COA 0.000000004276 0.74328 17.5758
161 1I4D GDP 0.02107 0.41217 19.8795
162 1I1D COA 0.00000005426 0.61242 21.118
163 1I1D 16G 0.0000002362 0.5396 21.118
164 4KVX ACO 0.0000007266 0.5544 25
165 5HGZ ACO 0.0000002369 0.57975 25.3012
166 2VEZ G6P 0.000002487 0.50906 25.9036
167 2VEZ ACO 0.000004186 0.50729 25.9036
168 2CNT COA 0.0000001435 0.59493 28.75
169 2ZPA ACO 0.0000001724 0.53677 29.5181
170 1WWZ ACO 0.0000001167 0.57444 31.4465
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