Receptor
PDB id Resolution Class Description Source Keywords
5H86 2.08 Å EC: 2.3.1.48 HUMAN GCN5 BOUND TO BUTYRYL-COA HOMO SAPIENS GCN5 COENZYME A TRANSFERASE
Ref.: STRUCTURAL BASIS FOR ACYL-GROUP DISCRIMINATION BY H GCN5L2. ACTA CRYSTALLOGR D STRUCT V. 72 841 2016 BIOL
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BCO A:201;
Valid;
none;
Ki = 5.6 uM
837.624 C25 H42 N7 O17 P3 S CCCC(...
EDO A:202;
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
5H86 2.08 Å EC: 2.3.1.48 HUMAN GCN5 BOUND TO BUTYRYL-COA HOMO SAPIENS GCN5 COENZYME A TRANSFERASE
Ref.: STRUCTURAL BASIS FOR ACYL-GROUP DISCRIMINATION BY H GCN5L2. ACTA CRYSTALLOGR D STRUCT V. 72 841 2016 BIOL
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 43 families.
1 5H84 - 1VU C24 H40 N7 O17 P3 S CCC(=O)SCC....
2 1Z4R - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
3 5H86 Ki = 5.6 uM BCO C25 H42 N7 O17 P3 S CCCC(=O)SC....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 30 families.
1 1CM0 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
2 1QSR - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
3 5H84 - 1VU C24 H40 N7 O17 P3 S CCC(=O)SCC....
4 1Z4R - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
5 5H86 Ki = 5.6 uM BCO C25 H42 N7 O17 P3 S CCCC(=O)SC....
6 4NSQ - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 1CM0 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
2 1QSR - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
3 5H84 - 1VU C24 H40 N7 O17 P3 S CCC(=O)SCC....
4 1Z4R - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
5 5H86 Ki = 5.6 uM BCO C25 H42 N7 O17 P3 S CCCC(=O)SC....
6 4NSQ - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BCO; Similar ligands found: 147
No: Ligand ECFP6 Tc MDL keys Tc
1 BCO 1 1
2 1HE 0.904 0.955556
3 1VU 0.903226 0.988636
4 HXC 0.898438 0.977528
5 SCA 0.889764 0.977273
6 3HC 0.888889 0.988506
7 IVC 0.888889 0.988506
8 CO8 0.884615 0.977528
9 ST9 0.877863 0.977528
10 5F9 0.877863 0.977528
11 DCC 0.877863 0.977528
12 MFK 0.877863 0.977528
13 MYA 0.877863 0.977528
14 UCC 0.877863 0.977528
15 MLC 0.874016 0.977273
16 ACO 0.870968 0.966292
17 GRA 0.869231 0.977273
18 HGG 0.868217 0.977273
19 CAA 0.867188 0.988506
20 3KK 0.857143 0.977273
21 COS 0.854839 0.955056
22 CAO 0.854839 0.944444
23 2MC 0.851562 0.934783
24 OXK 0.850394 0.977273
25 FAQ 0.847328 0.977273
26 0T1 0.845528 0.977012
27 CO6 0.84375 0.977273
28 MCA 0.838462 0.966292
29 CS8 0.837037 0.966667
30 TGC 0.834586 0.966292
31 HDC 0.830882 0.977528
32 DCA 0.829268 0.954545
33 FYN 0.828125 0.977012
34 COW 0.825758 0.966292
35 COO 0.824427 0.977273
36 SOP 0.821705 0.955056
37 COK 0.821705 0.955056
38 YNC 0.818841 0.966292
39 MC4 0.818182 0.924731
40 COA 0.816 0.977012
41 CMC 0.815385 0.955056
42 IRC 0.81203 0.988506
43 BYC 0.81203 0.977273
44 1GZ 0.81203 0.966292
45 30N 0.811024 0.894737
46 BCA 0.80597 0.966292
47 A1S 0.80303 0.955056
48 ETB 0.8 0.9
49 COF 0.798507 0.934066
50 AMX 0.796875 0.965517
51 2CP 0.791045 0.944444
52 CMX 0.790698 0.954545
53 SCO 0.790698 0.954545
54 1CZ 0.788321 0.966292
55 2NE 0.788321 0.955556
56 8Z2 0.787234 0.966667
57 MRR 0.785714 0.977528
58 MRS 0.785714 0.977528
59 2KQ 0.785185 0.955556
60 3CP 0.785185 0.955056
61 FCX 0.784615 0.923077
62 FAM 0.784615 0.933333
63 CAJ 0.781955 0.955056
64 4CA 0.779412 0.944444
65 HAX 0.778626 0.933333
66 0ET 0.776978 0.955556
67 WCA 0.771429 0.955556
68 SCD 0.768657 0.954545
69 MCD 0.766917 0.933333
70 CA6 0.766917 0.867347
71 NHM 0.765957 0.955556
72 NHW 0.765957 0.955556
73 4KX 0.765957 0.945055
74 UOQ 0.765957 0.955556
75 CCQ 0.76259 0.934783
76 CIC 0.76259 0.955056
77 NMX 0.761194 0.884211
78 4CO 0.757143 0.944444
79 0FQ 0.757143 0.955056
80 DAK 0.755245 0.945055
81 01A 0.751773 0.913979
82 HFQ 0.748252 0.934066
83 1CV 0.746479 0.977273
84 YE1 0.744526 0.94382
85 UCA 0.738562 0.955556
86 S0N 0.737589 0.933333
87 CA8 0.733813 0.886598
88 1HA 0.72973 0.955556
89 NHQ 0.727891 0.965909
90 COT 0.72 0.955056
91 01K 0.713333 0.955056
92 CA3 0.699346 0.955056
93 CA5 0.687898 0.913979
94 CO7 0.683099 0.977273
95 COA PLM 0.668919 0.944444
96 PLM COA 0.668919 0.944444
97 COA MYR 0.668919 0.944444
98 93P 0.6625 0.944444
99 COD 0.661654 0.965517
100 93M 0.652439 0.944444
101 4BN 0.643275 0.914894
102 5TW 0.643275 0.914894
103 HMG 0.633333 0.94382
104 OXT 0.612717 0.914894
105 JBT 0.606742 0.895833
106 BSJ 0.573864 0.923913
107 191 0.562092 0.886598
108 PAP 0.54918 0.793103
109 RFC 0.521212 0.955556
110 SFC 0.521212 0.955556
111 PPS 0.511811 0.736842
112 A3P 0.5 0.781609
113 ACE SER ASP ALY THR NH2 COA 0.497355 0.912088
114 0WD 0.493243 0.771739
115 PSR 0.463415 0.689655
116 PTJ 0.442857 0.852273
117 PUA 0.43949 0.802198
118 3AM 0.439024 0.770115
119 A22 0.430657 0.795455
120 A2D 0.425197 0.784091
121 PAJ 0.42446 0.863636
122 YLB 0.423841 0.909091
123 3OD 0.422535 0.806818
124 MDE 0.42246 0.956044
125 SAP 0.421053 0.808989
126 ATR 0.421053 0.781609
127 AGS 0.421053 0.808989
128 NA7 0.41844 0.83908
129 ADP 0.415385 0.804598
130 A2R 0.413043 0.795455
131 OAD 0.408451 0.806818
132 BA3 0.407692 0.784091
133 ATP 0.406015 0.804598
134 B4P 0.40458 0.784091
135 AP5 0.40458 0.784091
136 ADQ 0.404255 0.786517
137 YLP 0.403974 0.88764
138 48N 0.403974 0.791209
139 APR 0.402985 0.784091
140 5FA 0.402985 0.804598
141 2A5 0.402985 0.827586
142 AR6 0.402985 0.784091
143 AQP 0.402985 0.804598
144 ME8 0.402778 0.824176
145 1ZZ 0.402778 0.844444
146 APU 0.402597 0.769231
147 AN2 0.401515 0.795455
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5H86; Ligand: BCO; Similar sites found: 121
This union binding pocket(no: 1) in the query (biounit: 5h86.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2FT0 ACO 0.00001975 0.53932 None
2 1NU4 MLA 0.01218 0.41583 None
3 3B6C SDN 0.0368 0.40347 None
4 2DQA NAG NAG NAG 0.02702 0.40274 None
5 2Q4V ACO 0.00000005137 0.57574 1.19048
6 1M4I PAP 0.000005711 0.52344 1.78571
7 1M4I COA 0.000005711 0.52344 1.78571
8 1M4I KAN 0.000005711 0.52344 1.78571
9 4U9W COA 0.00000002388 0.62026 2.38095
10 4PPF FLC 0.0006211 0.50246 2.38095
11 1IYK MYA 0.00001359 0.47585 2.38095
12 4NYT PC 0.001277 0.45552 2.38095
13 1LVG ADP 0.03425 0.40514 2.38095
14 2WDA L42 0.01143 0.43427 2.97619
15 3EC1 GDP 0.01291 0.42317 2.97619
16 4WZ6 ATP 0.03033 0.41028 2.97619
17 2HBL AMP 0.03527 0.40949 2.97619
18 4RI1 ACO 0.000008624 0.46869 3.57143
19 2CBZ ATP 0.007243 0.4439 3.57143
20 3B5J 12D 0.02364 0.41374 3.57143
21 5HTX ADP 0.01724 0.41261 3.57143
22 3AB4 THR 0.02251 0.41068 3.57143
23 2WJG GDP 0.03314 0.40194 3.57143
24 4AG9 COA 0.000001391 0.61759 3.63636
25 4AG9 16G 0.02318 0.40611 3.63636
26 5JPH COA 0.00000004824 0.54375 4.16667
27 1IID NHM 0.0001792 0.46752 4.16667
28 4M6T SAM 0.006121 0.45578 4.16667
29 1JJ7 ADP 0.00615 0.44909 4.16667
30 5LKT BCO 0.0006163 0.44452 4.16667
31 4AG5 ADP 0.02883 0.4113 4.16667
32 3VOI RCB 0.01518 0.40438 4.16667
33 1WWZ ACO 0.000000005675 0.62503 4.40252
34 4KVX ACO 0.00000001537 0.59579 4.48718
35 5E5U MLI 0.02919 0.43066 4.7619
36 2ZR9 DTP 0.0215 0.40777 4.7619
37 3JUC PCA 0.03568 0.40154 5.22876
38 2ZPA ACO 0.000000004579 0.66464 5.35714
39 4WGF HX2 0.002322 0.47248 5.35714
40 1J6W MET 0.008664 0.44243 5.35714
41 1JI0 ATP 0.01677 0.42166 5.35714
42 1TZD ADP 0.02551 0.41246 5.35714
43 4QHP 32R 0.03058 0.41061 5.35714
44 3LRE ADP 0.02644 0.41025 5.35714
45 4NZ6 DGL 0.03235 0.40636 5.35714
46 2HJR CIT 0.03518 0.40059 5.35714
47 4B5P ACO 0.0000006818 0.55011 5.95238
48 2YNC YNC 0.00001449 0.50577 5.95238
49 2ZW5 COA 0.00006088 0.49066 5.95238
50 3PQC GDP 0.03407 0.40527 5.95238
51 2YBP 2HG 0.03679 0.405 5.95238
52 1JOC ITP 0.02431 0.41775 6.4
53 1KUV CA5 0.00000000179 0.65203 6.54762
54 4AVB ACO 0.00001515 0.50637 6.54762
55 4R2I ANP 0.008444 0.43744 6.54762
56 5XDR ADP 0.0222 0.40337 6.54762
57 1CJW COT 0.00000003802 0.59321 6.62651
58 1P0H ACO 0.000000435 0.60025 7.14286
59 1P0H COA 0.0000004108 0.60025 7.14286
60 2PZE ATP 0.009457 0.43982 7.14286
61 4C2Z MYA 0.0000149 0.43955 7.14286
62 3PMA SCR 0.009256 0.43451 7.14286
63 2DPY ADP 0.01068 0.43205 7.14286
64 4PX9 ADP 0.01902 0.41447 7.14286
65 3B9Q MLI 0.01365 0.40622 7.14286
66 3RC3 ANP 0.02957 0.40452 7.14286
67 2XT3 ADP 0.03796 0.40356 7.14286
68 5FVJ ACO 0.0000000001009 0.70027 7.22892
69 4UWJ 7L5 0.00006 0.50865 7.7381
70 4UWJ MYA 0.00006 0.50865 7.7381
71 4QC6 30N 0.0000309 0.50308 7.7381
72 5W8E ADE 0.0002456 0.42786 7.7381
73 5W8E SXZ 0.0002029 0.42556 7.7381
74 3NHB ADP 0.01659 0.42471 7.7381
75 4YMU ATP 0.03591 0.40012 7.7381
76 5U75 SIA GAL NDG FUC 0.003235 0.4475 8.33333
77 3W5J GDP 0.008736 0.44183 8.33333
78 4C2X NHW 0.00001141 0.43898 8.33333
79 4UA3 COA 0.00000005486 0.63388 8.92857
80 3TE4 ACO 0.000004278 0.4906 8.92857
81 4CJX 9L9 0.007287 0.40904 8.92857
82 4KOT CE3 0.00004705 0.48827 9.25926
83 3K9U ACO 0.0000008457 0.41761 9.43396
84 3F8K COA 0.000002864 0.49985 10
85 1QHO MAL 0.009932 0.45955 10.119
86 1YQT ADP 0.01455 0.42657 10.119
87 4H6U ACO 0.0000001809 0.60406 10.7143
88 3TDC 0EU 0.02255 0.43878 10.7143
89 2ZFN ACO 0.00009304 0.47433 11.3095
90 3CZ7 ACO 0.0003839 0.43138 11.3095
91 3P2H NOO 0.003395 0.43094 11.3095
92 1TV5 N8E 0.02048 0.42566 11.3095
93 1EYQ NAR 0.03048 0.40384 11.3095
94 2VHL GLP 0.03408 0.40131 11.3095
95 3SXN COA 0.0000005727 0.58253 11.9048
96 3H4S ADP 0.03651 0.40529 12.5926
97 2XAU ADP 0.01648 0.40613 13.0952
98 1TIQ COA 0.0000002878 0.48584 13.6905
99 1I1D COA 0.000000002556 0.61233 14.2857
100 1I1D 16G 0.0000004223 0.55926 14.2857
101 2J0B UDP 0.03177 0.40348 14.2857
102 2JDC CAO 0.00000002773 0.59849 14.3836
103 2WPW ACO 0.00000008608 0.64958 16.0714
104 2WPX ACO 0.0000002084 0.62352 16.0714
105 5K04 COA 0.00001071 0.5225 16.0714
106 2VZZ SCA 0.00008471 0.46595 16.6667
107 1S7N COA 0.00009985 0.43151 16.6667
108 1GHE ACO 0.00000003452 0.57187 17.8571
109 4XPL ACO 0.0008275 0.459 18.4049
110 2B4B COA 0.000001627 0.56929 18.4524
111 3ZJ0 ACO 0.0000005394 0.56523 18.4524
112 2B4D COA 0.000002974 0.48178 18.4524
113 5XCZ GLC BGC 0.009548 0.42992 18.4524
114 2IL4 COA 0.000009228 0.44135 19.4175
115 1N71 COA 0.000000671 0.58617 20.2381
116 3R96 ACO 0.0001837 0.46325 20.8333
117 3R96 AMP 0.0001837 0.46325 20.8333
118 4K30 NLG 0.002443 0.46036 21.25
119 2CNT COA 0.000000002199 0.67006 23.75
120 3AIH BMA MAN MAN 0.02275 0.41039 26.6129
121 1BO4 COA 0.0000004885 0.64032 32.1429
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