Receptor
PDB id Resolution Class Description Source Keywords
5GK9 2.4 Å EC: 2.3.1.48 CRYSTAL STRUCTURE OF HUMAN HBO1 IN COMPLEX WITH BRPF2 HOMO SAPIENS HAT TRANSFERASE-METAL BINDING PROTEIN COMPLEX
Ref.: STRUCTURAL AND MECHANISTIC INSIGHTS INTO REGULATION HISTONE ACETYLTRANSFERASE ACTIVITY BY BRPF2 NUCLEIC ACIDS RES. 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACO A:702;
Valid;
none;
submit data
809.571 C23 H38 N7 O17 P3 S CC(=O...
ZN A:701;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5GK9 2.4 Å EC: 2.3.1.48 CRYSTAL STRUCTURE OF HUMAN HBO1 IN COMPLEX WITH BRPF2 HOMO SAPIENS HAT TRANSFERASE-METAL BINDING PROTEIN COMPLEX
Ref.: STRUCTURAL AND MECHANISTIC INSIGHTS INTO REGULATION HISTONE ACETYLTRANSFERASE ACTIVITY BY BRPF2 NUCLEIC ACIDS RES. 2017
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 43 families.
1 5GK9 - 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 30 families.
1 5GK9 - 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 22 families.
1 5GK9 - 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 : 5GK9; Ligand: ACO; Similar sites found: 114
This union binding pocket(no: 1) in the query (biounit: 5gk9.bio1) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3B5J 12D 0.03477 0.40353 1.23457
2 5GVR LMR 0.009142 0.40941 1.28205
3 2AWN ADP 0.006105 0.44362 1.44928
4 2YNC YNC 0.00005119 0.4879 1.81159
5 1JJ7 ADP 0.01081 0.43269 1.92308
6 3EC1 GDP 0.02208 0.40981 2.17391
7 4WZ6 ATP 0.03753 0.40357 2.17391
8 1JJV ATP 0.03033 0.4091 2.42718
9 4KOT CE3 0.000009073 0.52137 2.46914
10 1JI0 ATP 0.01885 0.41765 2.5
11 2CBZ ATP 0.0109 0.42973 2.53165
12 2PZE ATP 0.02569 0.41462 2.62009
13 1N71 COA 0.000003212 0.55425 2.77778
14 2ZW5 COA 0.000006752 0.52894 2.89855
15 3TE4 ACO 0.0000005004 0.52983 3.25581
16 2FT0 ACO 0.00005032 0.51851 3.26087
17 4C2C ALA ALA ALA 0.01778 0.40576 3.26087
18 2FAH MLA 0.03584 0.40266 3.26087
19 4R2I ANP 0.002157 0.46719 3.33333
20 4JGT PYR 0.02926 0.40916 3.62319
21 1KUV CA5 0.0000002227 0.57566 3.86473
22 3R9V DXC 0.01882 0.4201 4
23 1YRE COA 0.0004623 0.4082 4
24 1Q1Y BB2 0.02031 0.40044 4.18848
25 4AG9 COA 0.00003243 0.54728 4.24242
26 3R96 ACO 0.00001215 0.51471 4.25532
27 3R96 AMP 0.00001215 0.51471 4.25532
28 1G6H ADP 0.01091 0.4342 4.28016
29 4K30 NLG 0.004938 0.44322 4.375
30 4DO1 ANN 0.01987 0.40443 4.71014
31 1BO4 COA 0.0000008437 0.62625 4.7619
32 5M0T AKG 0.01368 0.42944 5.07246
33 2Q4V ACO 0.0000001628 0.57799 5.29412
34 3SXN COA 0.000006955 0.53388 5.43478
35 4AVB ACO 0.00002025 0.49932 5.43478
36 4UA3 COA 0.000001397 0.57004 5.6701
37 4L77 CNL 0.01183 0.42834 5.7971
38 2VWA PTY 0.0111 0.44223 5.94059
39 2DPY ADP 0.01821 0.41844 6
40 5KAX RHQ 0.01979 0.41653 6.0241
41 3BPX SAL 0.02076 0.41494 6.08108
42 2JDC CAO 0.00001105 0.4939 6.16438
43 4PPF FLC 0.002787 0.46744 6.52174
44 1IYK MYA 0.00005897 0.44853 6.88406
45 4H6U ACO 0.00000001012 0.65534 7
46 1S7N COA 0.000003033 0.48745 7.14286
47 4ONT SIA GAL BGC 0.01579 0.42379 7.75194
48 1TIQ COA 0.000000824 0.48395 7.77778
49 1IID NHM 0.0002538 0.46488 8
50 3N71 SFG 0.02672 0.4017 8
51 4QC6 30N 0.00001413 0.51547 8.37989
52 1PVC ILE SER GLU VAL 0.02455 0.42431 8.82353
53 1M4I PAP 0.0001012 0.47731 8.83978
54 1M4I COA 0.0001012 0.47731 8.83978
55 1M4I KAN 0.0001012 0.47731 8.83978
56 1WUW TSU 0.01956 0.4284 8.88889
57 4URN NOV 0.02693 0.40943 9.33333
58 1CM0 COA 0.0000007594 0.61117 9.52381
59 2WPX ACO 0.0000004596 0.60557 10
60 2WPW ACO 0.0000009637 0.59839 10
61 4V3I ASP LEU THR ARG PRO 0.01151 0.43194 10
62 2BES RES 0.007558 0.42499 10
63 4C2X NHW 0.00002915 0.421 10
64 1UI0 URA 0.02276 0.41588 10
65 3LRE ADP 0.0285 0.40998 10
66 1P0H ACO 0.000001213 0.58623 10.1449
67 1P0H COA 0.000001149 0.58623 10.1449
68 3PA8 621 0.01936 0.41704 10.6299
69 4KVX ACO 0.00000002513 0.59738 10.8974
70 1GHE ACO 0.000001791 0.5168 11.2994
71 1CJW COT 0.0000006305 0.55144 11.4458
72 2IL4 COA 0.00001968 0.53746 11.6505
73 3KO0 TFP 0.03087 0.40624 11.8812
74 5K04 COA 0.000007655 0.52665 12
75 2Y69 CHD 0.005402 0.4494 12
76 1TV5 N8E 0.01733 0.42957 12
77 4RI1 ACO 0.0004828 0.41558 12
78 4TV1 36M 0.03159 0.40574 12
79 2DQA NAG NAG NAG 0.006096 0.4339 12.0968
80 3F8K COA 0.000001686 0.51545 12.5
81 5JPH COA 0.0000007213 0.5081 12.5
82 1PUA COA 0.0000004308 0.59943 12.8834
83 4XPL ACO 0.000973 0.4542 12.8834
84 1QSN COA 0.0000003489 0.60351 12.963
85 1Q2D COA 0.0000006008 0.60028 12.963
86 1QSR ACO 0.00000007411 0.59785 12.963
87 1Q2C COA 0.00002597 0.46389 12.963
88 4B5P ACO 0.000000004388 0.63337 13
89 3ZJ0 ACO 0.000008564 0.51444 14
90 1QHO MAL 0.0103 0.43325 14
91 3W5J GDP 0.02021 0.41947 14
92 2W58 ADP 0.02354 0.41483 14
93 3HQP FDP 0.02712 0.40137 14
94 2ZPA ACO 0.00000002144 0.63383 16
95 4C2Z MYA 0.00003758 0.42233 16
96 1YQT ADP 0.02403 0.41277 16
97 1WWZ ACO 0.0000002921 0.55314 16.3522
98 2B4B COA 0.000003434 0.55299 16.3743
99 2B4D COA 0.000006897 0.47398 16.3743
100 4X5S AZM 0.02744 0.412 18
101 4AG5 ADP 0.03043 0.40833 18
102 3RC3 ANP 0.02499 0.40702 18
103 3ML5 AZM 0.03952 0.4027 18
104 2ZR9 DTP 0.02606 0.40225 18
105 2CNT COA 0.00000001801 0.62971 18.75
106 5FVJ ACO 0.0000002433 0.56535 20
107 2VVG ADP 0.02784 0.40802 20
108 3KC1 2T6 0.01178 0.40156 20
109 4U9W COA 0.00000002425 0.61747 22
110 5E5U MLI 0.02679 0.42552 22
111 2VZZ SCA 0.000009942 0.48823 24
112 1I1D COA 0.00000005609 0.60938 32
113 1I1D 16G 0.0000009667 0.51164 32
114 5OCA 9QZ 0.0245 0.41236 42
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