Receptor
PDB id Resolution Class Description Source Keywords
3ZJ0 1.8 Å EC: 2.-.-.- THE HUMAN O-GLCNACASE C-TERMINAL DOMAIN IS A PSEUDO HISTONE ACETYLTRANSFERASE OCEANICOLA GRANULOSUS TRANSFERASE O-GLCNAC HAT HISTONE ACETYLTRANSFERASE OGA HA
Ref.: STRUCTURE OF A BACTERIAL PUTATIVE ACETYLTRANSFERASE THE FOLD OF THE HUMAN O-GLCNACASE C-TERMINAL DOMAIN OPEN BIOL. V. 3130021 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACO A:1205;
Valid;
none;
submit data
809.571 C23 H38 N7 O17 P3 S CC(=O...
CL A:1207;
Invalid;
none;
submit data
35.453 Cl [Cl-]
EDO A:1206;
Invalid;
none;
submit data
62.068 C2 H6 O2 C(CO)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3ZJ0 1.8 Å EC: 2.-.-.- THE HUMAN O-GLCNACASE C-TERMINAL DOMAIN IS A PSEUDO HISTONE ACETYLTRANSFERASE OCEANICOLA GRANULOSUS TRANSFERASE O-GLCNAC HAT HISTONE ACETYLTRANSFERASE OGA HA
Ref.: STRUCTURE OF A BACTERIAL PUTATIVE ACETYLTRANSFERASE THE FOLD OF THE HUMAN O-GLCNACASE C-TERMINAL DOMAIN OPEN BIOL. V. 3130021 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 236 families.
1 3ZJ0 - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 211 families.
1 3ZJ0 - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 166 families.
1 3ZJ0 - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ACO; Similar ligands found: 170
No: Ligand ECFP6 Tc MDL keys Tc
1 ACO 1 1
2 3KK 0.9 0.988636
3 COS 0.898305 0.944444
4 CAO 0.898305 0.934066
5 2MC 0.893443 0.945652
6 OXK 0.892562 0.966292
7 MC4 0.887097 0.935484
8 1VU 0.885246 0.977528
9 CO6 0.885246 0.988636
10 CAA 0.879032 0.977273
11 SOP 0.877049 0.966292
12 IVC 0.870968 0.977273
13 1HE 0.870968 0.966667
14 MLC 0.870968 0.966292
15 BCO 0.870968 0.966292
16 3HC 0.870968 0.977273
17 FYN 0.868852 0.965909
18 COO 0.864 0.966292
19 MCA 0.864 0.977528
20 COK 0.861789 0.944444
21 0T1 0.857143 0.94382
22 SCA 0.857143 0.966292
23 COA 0.857143 0.965909
24 DCA 0.855932 0.94382
25 CMC 0.854839 0.944444
26 30N 0.85124 0.885417
27 HGG 0.850394 0.966292
28 IRC 0.850394 0.977273
29 BYC 0.850394 0.966292
30 COW 0.850394 0.955556
31 1GZ 0.850394 0.955556
32 BCA 0.84375 0.955556
33 FAQ 0.84375 0.966292
34 2CP 0.84252 0.955556
35 A1S 0.84127 0.966292
36 ETB 0.840336 0.932584
37 GRA 0.837209 0.966292
38 HXC 0.837209 0.988764
39 AMX 0.836066 0.954545
40 TGC 0.830769 0.955556
41 SCO 0.829268 0.94382
42 CMX 0.829268 0.94382
43 1CZ 0.824427 0.955556
44 CO8 0.824427 0.988764
45 2NE 0.824427 0.945055
46 FAM 0.822581 0.923077
47 FCX 0.822581 0.913043
48 2KQ 0.821705 0.988764
49 COF 0.821705 0.923913
50 3CP 0.821705 0.944444
51 UCC 0.818182 0.988764
52 ST9 0.818182 0.988764
53 DCC 0.818182 0.988764
54 MFK 0.818182 0.988764
55 5F9 0.818182 0.988764
56 MYA 0.818182 0.988764
57 HAX 0.816 0.923077
58 4CA 0.815385 0.934066
59 WCA 0.80597 0.945055
60 CS8 0.80597 0.977778
61 SCD 0.804688 0.94382
62 CA6 0.80315 0.896907
63 MCD 0.80315 0.966292
64 4KX 0.8 0.934783
65 HDC 0.8 0.988764
66 CIC 0.796992 0.944444
67 NMX 0.796875 0.875
68 MRS 0.794118 0.988764
69 MRR 0.794118 0.988764
70 4CO 0.791045 0.934066
71 0FQ 0.791045 0.944444
72 CAJ 0.790698 0.944444
73 YNC 0.788321 0.955556
74 DAK 0.788321 0.934783
75 01A 0.785185 0.904255
76 0ET 0.785185 0.966667
77 8Z2 0.782609 0.977778
78 HFQ 0.781022 0.923913
79 1CV 0.779412 0.966292
80 YE1 0.778626 0.933333
81 NHM 0.773723 0.966667
82 NHW 0.773723 0.966667
83 UOQ 0.773723 0.966667
84 CA8 0.766917 0.877551
85 1HA 0.760563 0.945055
86 NHQ 0.746479 0.955056
87 S0N 0.744526 0.923077
88 CCQ 0.744526 0.945652
89 01K 0.743056 0.966292
90 COT 0.737931 0.944444
91 CA3 0.727891 0.944444
92 UCA 0.721854 0.988764
93 CO7 0.713235 0.966292
94 CA5 0.703947 0.904255
95 93P 0.699346 0.934066
96 COD 0.692913 0.954545
97 93M 0.666667 0.934066
98 4BN 0.656627 0.946237
99 5TW 0.656627 0.946237
100 OXT 0.634731 0.946237
101 HMG 0.62585 0.933333
102 PLM COA 0.61745 0.955556
103 COA MYR 0.61745 0.955556
104 COA PLM 0.61745 0.955556
105 JBT 0.609195 0.926316
106 BSJ 0.594118 0.913979
107 PAP 0.577586 0.784091
108 PPS 0.53719 0.729167
109 191 0.532895 0.877551
110 RFC 0.53125 0.966667
111 SFC 0.53125 0.966667
112 A3P 0.525862 0.772727
113 ACE SER ASP ALY THR NH2 COA 0.505435 0.923077
114 0WD 0.503497 0.763441
115 PTJ 0.462687 0.842697
116 3AM 0.461538 0.761364
117 3OD 0.451852 0.797753
118 A22 0.450382 0.786517
119 PUA 0.447368 0.793478
120 A2D 0.446281 0.775281
121 PAJ 0.443609 0.853933
122 ATR 0.440945 0.772727
123 AGS 0.440945 0.8
124 SAP 0.440945 0.8
125 OAD 0.437037 0.797753
126 ADP 0.435484 0.795455
127 A2R 0.431818 0.786517
128 BA3 0.427419 0.775281
129 NA7 0.426471 0.829545
130 ATP 0.425197 0.795455
131 AP5 0.424 0.775281
132 B4P 0.424 0.775281
133 ADQ 0.422222 0.777778
134 5FA 0.421875 0.795455
135 AR6 0.421875 0.775281
136 APR 0.421875 0.775281
137 AQP 0.421875 0.795455
138 2A5 0.421875 0.818182
139 48N 0.42069 0.802198
140 AN2 0.420635 0.786517
141 FYA 0.42029 0.786517
142 M33 0.417323 0.786517
143 SRP 0.413534 0.808989
144 ANP 0.412214 0.777778
145 YLB 0.412162 0.877778
146 FA5 0.411348 0.788889
147 YLP 0.410959 0.877778
148 ME8 0.410072 0.835165
149 APU 0.409396 0.76087
150 5AL 0.409091 0.786517
151 7D3 0.408 0.766667
152 NJP 0.407895 0.78022
153 AD9 0.407692 0.777778
154 25L 0.407143 0.786517
155 7D4 0.40625 0.766667
156 CA0 0.40625 0.777778
157 ATF 0.406015 0.769231
158 A A A 0.405797 0.786517
159 A2P 0.404762 0.761364
160 8QN 0.404412 0.786517
161 LAQ 0.40411 0.815217
162 NDP 0.403974 0.763441
163 ACP 0.403101 0.797753
164 ACQ 0.401515 0.797753
165 YAP 0.401408 0.78022
166 ATP A A A 0.401408 0.744444
167 1ZZ 0.4 0.855556
168 PAX 0.4 0.768421
169 TXA 0.4 0.788889
170 NB8 0.4 0.782609
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3ZJ0; Ligand: ACO; Similar sites found: 160
This union binding pocket(no: 1) in the query (biounit: 3zj0.bio1) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1GXU 2HP 0.000007707 0.58264 None
2 2IL4 COA 0.000002853 0.57206 None
3 2WOR 2AN 0.002747 0.4669 None
4 2QQC AG2 0.01939 0.41418 None
5 3A4M ADP 0.0152 0.41976 0.970874
6 2D2F ADP 0.002336 0.46054 1.45631
7 3KJI ADP 0.01468 0.40089 1.45631
8 3IIJ ADP 0.02328 0.40197 1.66667
9 2WPX ACO 0.00000001279 0.67095 1.94175
10 4R2I ANP 0.03366 0.4016 1.94175
11 2WJG GDP 0.02659 0.40291 2.12766
12 2IYL GDP 0.01793 0.40763 2.42718
13 3UEC ALA ARG TPO LYS 0.01075 0.42821 2.73973
14 2VVG ADP 0.00778 0.43686 2.91262
15 2OBM ADP 0.01415 0.42476 2.91262
16 3COB ADP 0.01645 0.42002 2.91262
17 2NCD ADP 0.02109 0.41443 2.91262
18 2WW4 ADP 0.01175 0.41274 2.91262
19 1TV5 A26 0.02142 0.40377 2.91262
20 4P8K 38C 0.01703 0.40284 2.91262
21 1TV5 N8E 0.03579 0.40019 2.91262
22 4U9W COA 0.0000000007504 0.67257 3.39806
23 1JI0 ATP 0.01228 0.42462 3.39806
24 2BHW NEX 0.02109 0.42437 3.39806
25 2DPY ADP 0.01372 0.42209 3.39806
26 3O01 DXC 0.01236 0.4204 3.39806
27 2WTN FER 0.02016 0.40907 3.39806
28 1OXV ANP 0.02198 0.40716 3.39806
29 2VDY HCY 0.03427 0.40191 3.39806
30 3BIY 01K 0.00373 0.40165 3.39806
31 5L8L ADP 0.02465 0.40072 3.4188
32 3NJQ NJQ 0.02 0.41351 3.62694
33 5KTC FUH 0.000007695 0.44323 3.7234
34 5KTC COA 0.000007695 0.44323 3.7234
35 2WPW ACO 0.00000001922 0.67212 3.8835
36 1BOB ACO 0.000001112 0.55136 3.8835
37 4UWJ MYA 0.001263 0.46128 3.8835
38 4UWJ 7L5 0.001263 0.46128 3.8835
39 1N4K I3P 0.0175 0.41959 3.8835
40 2Z8L NAG FUC SIA GAL 0.02991 0.40791 3.8835
41 2FAH MLA 0.02808 0.40734 3.8835
42 3HQP FDP 0.01903 0.40634 3.8835
43 1ZGS XMM 0.04067 0.4024 3.8835
44 2W58 ADP 0.004836 0.45306 3.9604
45 1YRE COA 0.000001877 0.57326 4.06091
46 1G6H ADP 0.004489 0.45008 4.28016
47 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 0.002488 0.47075 4.36893
48 3GJB AKG 0.01325 0.42289 4.36893
49 4KCT FDP 0.01364 0.4096 4.36893
50 3N2O AG2 0.03754 0.40054 4.36893
51 1SBR VIB 0.03126 0.4033 4.5
52 2ZPA ACO 0.0000002844 0.55691 4.85437
53 3D2M COA 0.000008133 0.48457 4.85437
54 1T3D CYS 0.01026 0.43109 4.85437
55 3B6C SDN 0.01633 0.41813 4.85437
56 3BJC WAN 0.03319 0.40193 4.85437
57 3X01 AMP 0.03575 0.40137 4.85437
58 5V4R MGT 0.007694 0.44951 4.93827
59 4P83 U5P 0.0236 0.40167 4.94506
60 5FQK 6NT 0.02388 0.41221 5.33981
61 4OPC FDA 0.04728 0.40347 5.33981
62 3CV2 COA 0.03608 0.40001 5.33981
63 3W5J GDP 0.01214 0.43018 5.39216
64 4H6U ACO 0.000002767 0.54659 5.5
65 1XPJ TLA 0.004425 0.4749 5.55556
66 1HBK MYR 0.01002 0.43207 5.61798
67 2CBZ ATP 0.001256 0.48236 5.82524
68 1T36 ORN 0.007159 0.43685 5.82524
69 4YDS ATP 0.02483 0.40857 5.82524
70 1V8K ANP 0.02148 0.40371 5.82524
71 1YLH PYR 0.02321 0.40142 5.82524
72 5JPH COA 0.000000144 0.55348 6.25
73 3TDC 0EU 0.001975 0.45934 6.31068
74 4QM7 GTP 0.01725 0.40846 6.43275
75 3LN9 FLC 0.02122 0.41976 6.47482
76 4B5P ACO 0.000001158 0.52823 6.79612
77 3TE4 ACO 0.0000199 0.50517 6.79612
78 1M4I COA 0.00009415 0.48651 6.79612
79 1M4I PAP 0.00009415 0.48651 6.79612
80 3VPD CIT 0.001134 0.48377 6.79612
81 1R0X ATP 0.01323 0.41841 6.79612
82 1M4I KAN 0.00009415 0.41554 6.79612
83 2BVE PH5 0.02735 0.41543 6.79612
84 1YBH P22 0.01547 0.41082 6.79612
85 1IYK MYA 0.000509 0.41017 6.79612
86 2OG2 MLI 0.0003345 0.47747 7.28155
87 3B9Q MLI 0.0009518 0.47403 7.28155
88 1YQT ADP 0.001604 0.47318 7.28155
89 3LRE ADP 0.005116 0.44966 7.28155
90 4ARE FLC 0.01155 0.42214 7.28155
91 1G8S MET 0.01751 0.4176 7.28155
92 4CVN ADP 0.02332 0.41001 7.28155
93 1JJ7 ADP 0.004192 0.44979 7.76699
94 4ONT SIA GAL BGC 0.02258 0.41267 7.76699
95 4K30 NLG 0.02478 0.40448 7.76699
96 4PSW COA 0.00002159 0.53156 7.89474
97 4YMU ATP 0.02265 0.40648 7.91667
98 4I67 G G G RPC 0.007751 0.42573 8.04598
99 2YNE YNE 0.001212 0.47245 8.25243
100 2YNE NHW 0.001212 0.47245 8.25243
101 2YNC YNC 0.0002325 0.46868 8.25243
102 4KFU ACP 0.01532 0.42312 8.25243
103 1LVG ADP 0.01233 0.42452 8.58586
104 2AWN ADP 0.0009717 0.49031 8.73786
105 3EYK EYK 0.02686 0.41082 8.73786
106 4C2Z MYA 0.0002596 0.40068 8.73786
107 3R96 ACO 0.000001717 0.55963 9.04255
108 3R96 AMP 0.000001717 0.46626 9.04255
109 3TO7 COA 0.000015 0.50048 9.2233
110 3NHB ADP 0.01313 0.42527 9.2233
111 2O1V ADP 0.01367 0.41349 9.2233
112 3WYJ H78 0.01502 0.41285 9.70874
113 1XMV ADP 0.02098 0.4005 9.70874
114 4UA3 COA 0.000000000486 0.64246 9.79381
115 1GHE ACO 0.00000000216 0.64591 10.1695
116 2HHP FLC 0.0006058 0.47048 10.1942
117 4FRZ ADP 0.02036 0.4154 10.1942
118 4AG9 COA 0.00002406 0.54972 10.6796
119 1Y63 ADP 0.0222 0.403 10.8696
120 1S7N COA 0.000001088 0.57018 10.989
121 2VZZ SCA 0.00000183 0.50776 11.165
122 1QSM ACO 0.00000009302 0.5795 11.1842
123 2VEZ G6P 0.0000001702 0.53623 11.6505
124 2VEZ ACO 0.0000003876 0.53061 11.6505
125 1NF8 BOG 0.0163 0.42743 11.6505
126 3QIN P1Y 0.02593 0.40531 12
127 4RI1 ACO 0.00000002097 0.58232 12.1359
128 3TK1 GDP 0.01785 0.41611 12.1359
129 1XP8 AGS 0.02152 0.40762 12.1359
130 1N71 COA 0.0000000341 0.63522 12.6214
131 3SXN COA 0.000006596 0.5306 12.6214
132 4QC6 30N 0.0000002282 0.58582 12.8492
133 2B4B COA 0.000000002443 0.68472 13.4503
134 2B4D COA 0.00000000548 0.66955 13.4503
135 5HGZ ACO 0.0000000003865 0.6841 13.5922
136 4PPF FLC 0.002825 0.47031 13.5922
137 3W9F I3P 0.01455 0.44209 13.5922
138 5GK9 ACO 0.000008564 0.51444 14
139 1W55 GPP 0.004494 0.44466 14.0777
140 1QSR ACO 0.000001075 0.54629 14.1975
141 1Q2D COA 0.00001363 0.53445 14.1975
142 1QSN COA 0.0000143 0.52751 14.1975
143 1Q2C COA 0.0001599 0.46755 14.1975
144 2CNT COA 0.000000003528 0.65322 15
145 4AG5 ADP 0.02458 0.41078 15.0485
146 2VBQ BSJ 0.0000003056 0.49916 15.1515
147 2Q4V ACO 0.0000000003929 0.67077 15.8824
148 1I1D COA 0.00000002192 0.62087 16.1491
149 1I1D 16G 0.0000002071 0.52724 16.1491
150 1WWZ ACO 0.0000000002941 0.65139 16.9811
151 2PZE ATP 0.005642 0.44533 16.9903
152 4WZ6 ATP 0.009162 0.43375 16.9903
153 5K04 COA 0.000001697 0.54961 17.6471
154 4KVX ACO 0.000000006338 0.62449 17.9487
155 3N7S 3N7 0.04351 0.40463 18.2609
156 5H86 BCO 0.0000005394 0.56523 18.4524
157 1KUV CA5 0.0000003971 0.51538 20.8738
158 4NSQ COA 0.0000003995 0.60356 24.2105
159 1CM0 COA 0.0000001776 0.63624 27.381
160 4R3L COA 0.00004493 0.5028 28.3237
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