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Receptor
PDB id Resolution Class Description Source Keywords
5LKT 2.04 Å EC: 2.3.1.482.3.1.48 CRYSTAL STRUCTURE OF THE P300 ACETYLTRANSFERASE CATALYTIC CO BUTYRYL-COENZYME A. HOMO SAPIENS P300 ACETYLTRANSFERASE BUTYRYL-COA CHROMATIN MODIFICATIONACYLATION TRANSFERASE
Ref.: STRUCTURE OF P300 IN COMPLEX WITH ACYL-COA VARIANTS NAT. CHEM. BIOL. V. 13 21 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:1710;
Invalid;
none;
submit data
35.453 Cl [Cl-]
ZN A:1702;
A:1701;
A:1703;
A:1704;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
GOL A:1706;
A:1708;
A:1707;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
BCO A:1705;
Valid;
none;
submit data
837.624 C25 H42 N7 O17 P3 S CCCC(...
DMS A:1709;
Invalid;
none;
submit data
78.133 C2 H6 O S CS(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5LKT 2.04 Å EC: 2.3.1.482.3.1.48 CRYSTAL STRUCTURE OF THE P300 ACETYLTRANSFERASE CATALYTIC CO BUTYRYL-COENZYME A. HOMO SAPIENS P300 ACETYLTRANSFERASE BUTYRYL-COA CHROMATIN MODIFICATIONACYLATION TRANSFERASE
Ref.: STRUCTURE OF P300 IN COMPLEX WITH ACYL-COA VARIANTS NAT. CHEM. BIOL. V. 13 21 2017
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5LKT - BCO C25 H42 N7 O17 P3 S CCCC(=O)SC....
2 5LKZ - COO C25 H40 N7 O17 P3 S CC=CC(=O)S....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5LKT - BCO C25 H42 N7 O17 P3 S CCCC(=O)SC....
2 5LKZ - COO C25 H40 N7 O17 P3 S CC=CC(=O)S....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 5LKT - BCO C25 H42 N7 O17 P3 S CCCC(=O)SC....
2 5LKZ - COO C25 H40 N7 O17 P3 S CC=CC(=O)S....
3 3BIY - 01K C31 H53 N10 O19 P3 S CC(=O)N[C@....
4 4PZR - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
5 4PZS - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BCO; Similar ligands found: 150
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 IVC 0.888889 0.988506
7 3HC 0.888889 0.988506
8 CO8 0.884615 0.977528
9 ST9 0.877863 0.977528
10 UCC 0.877863 0.977528
11 5F9 0.877863 0.977528
12 MYA 0.877863 0.977528
13 MFK 0.877863 0.977528
14 DCC 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 1GZ 0.81203 0.966292
44 BYC 0.81203 0.977273
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 FAM 0.784615 0.933333
62 FCX 0.784615 0.923077
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 UOQ 0.765957 0.955556
72 NHM 0.765957 0.955556
73 NHW 0.765957 0.955556
74 4KX 0.765957 0.945055
75 CIC 0.76259 0.955056
76 CCQ 0.76259 0.934783
77 NMX 0.761194 0.884211
78 0FQ 0.757143 0.955056
79 4CO 0.757143 0.944444
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 F8G 0.72 0.914894
91 COT 0.72 0.955056
92 01K 0.713333 0.955056
93 7L1 0.711111 0.966292
94 CA3 0.699346 0.955056
95 CA5 0.687898 0.913979
96 CO7 0.683099 0.977273
97 COA PLM 0.668919 0.944444
98 PLM COA 0.668919 0.944444
99 93P 0.6625 0.944444
100 COD 0.661654 0.965517
101 93M 0.652439 0.944444
102 4BN 0.643275 0.914894
103 5TW 0.643275 0.914894
104 HMG 0.633333 0.94382
105 OXT 0.612717 0.914894
106 JBT 0.606742 0.895833
107 BSJ 0.573864 0.923913
108 191 0.562092 0.886598
109 ASP ASP ASP ILE CMC NH2 0.556213 0.933333
110 PAP 0.54918 0.793103
111 RFC 0.521212 0.955556
112 SFC 0.521212 0.955556
113 PPS 0.511811 0.736842
114 A3P 0.5 0.781609
115 ACE SER ASP ALY THR NH2 COA 0.494624 0.912088
116 0WD 0.493243 0.771739
117 PSR 0.463415 0.689655
118 PTJ 0.442857 0.852273
119 PUA 0.43949 0.802198
120 3AM 0.439024 0.770115
121 A22 0.430657 0.795455
122 A2D 0.425197 0.784091
123 PAJ 0.42446 0.863636
124 YLB 0.423841 0.909091
125 3OD 0.422535 0.806818
126 MDE 0.42246 0.956044
127 ATR 0.421053 0.781609
128 SAP 0.421053 0.808989
129 AGS 0.421053 0.808989
130 NA7 0.41844 0.83908
131 ADP 0.415385 0.804598
132 A2R 0.413043 0.795455
133 OAD 0.408451 0.806818
134 BA3 0.407692 0.784091
135 HEJ 0.406015 0.804598
136 ATP 0.406015 0.804598
137 AP5 0.40458 0.784091
138 B4P 0.40458 0.784091
139 ADQ 0.404255 0.786517
140 48N 0.403974 0.791209
141 YLP 0.403974 0.88764
142 5FA 0.402985 0.804598
143 APR 0.402985 0.784091
144 AQP 0.402985 0.804598
145 2A5 0.402985 0.827586
146 AR6 0.402985 0.784091
147 1ZZ 0.402778 0.844444
148 ME8 0.402778 0.824176
149 APU 0.402597 0.769231
150 AN2 0.401515 0.795455
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5LKT; Ligand: BCO; Similar sites found with APoc: 101
This union binding pocket(no: 1) in the query (biounit: 5lkt.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 3S6X SIA GAL BGC 1.84615
2 5HGZ ACO 2.05761
3 2O66 FLC 2.22222
4 2VBQ BSJ 2.42424
5 5VKM GAL SIA 2.46914
6 5EOO CIT 2.64151
7 6BA2 7KM 2.71186
8 2ZPA ACO 2.76817
9 2JEV NHQ 2.87356
10 2B4D COA 2.92398
11 1EU1 GLC 2.94118
12 5FVJ ACO 3.01205
13 4UA3 COA 3.09278
14 1I1D COA 3.10559
15 1I1D 16G 3.10559
16 1LQY BB2 3.26087
17 5VLQ ANP 3.2872
18 5TDF ADE 3.39506
19 2ZFN ACO 3.47826
20 4U60 SIA GAL NGA 3.57143
21 4U60 SIA 3.57143
22 4U60 SIA GAL BGC NGA GAL 3.57143
23 3R6K FUC GAL GLA 3.60656
24 3A8H TAY 3.77358
25 1KUV CA5 3.86473
26 4B5P ACO 4
27 3SXN COA 4.02844
28 2ZL4 ALA ALA ALA ALA 4.08163
29 5H86 BCO 4.16667
30 4V3I ASP LEU THR ARG PRO 4.28016
31 1QSR ACO 4.32099
32 5YGE ACO 4.5977
33 1CJW COT 4.81928
34 4U9W COA 4.83092
35 3ORQ ADP 4.84429
36 6F5W KG1 4.87805
37 1GEG GLC 5.07812
38 1KKR 2AS 5.08475
39 1NU4 MLA 5.15464
40 3O01 DXC 5.19481
41 1W8S FBP 5.32319
42 4H6U ACO 5.5
43 2CHT TSA 5.51181
44 4C2C ALA ALA ALA 5.60538
45 1XVB BHL 5.88235
46 1XVB BHL BHL 5.88235
47 3ZQE DXC 5.90164
48 2GWH PCI 6.04027
49 2H7C SIA 6.08856
50 5T96 79J 6.14035
51 4WGF HX2 6.34146
52 5KF9 ACO 6.40244
53 1B7A OPE 6.45161
54 2JFV FLC 6.52921
55 3TDC 0EU 6.57439
56 1WS1 BB2 7.05128
57 2Q4V ACO 7.05882
58 4OB1 BUB 7.29614
59 4OB0 PBC 7.29614
60 6FA4 D1W 7.51445
61 3K9U ACO 7.54717
62 5TVJ COA 7.58294
63 5TVJ 7LF 7.58294
64 1M4I PAP 7.73481
65 1M4I COA 7.73481
66 1M4I KAN 7.73481
67 5O2D 9HH 8.5
68 4R57 ACO 8.52273
69 2CNT COA 8.75
70 3TE4 ACO 8.83721
71 3QDY CBS 9.09091
72 4RJD TFP 9.09091
73 3QDU CBS CBS 9.09091
74 3QDX CBS 9.09091
75 3QDV NDG 9.09091
76 4DR9 BB2 9.375
77 5KTC FUH 9.57447
78 5KTC COA 9.57447
79 6G96 ACO 9.65909
80 2WBV SIA 10.0529
81 1TIQ COA 10.5556
82 2ZW5 COA 10.6312
83 1WWZ ACO 10.6918
84 3CZ7 ACO 11.2637
85 3PA8 621 11.4173
86 4K90 MLA 11.5681
87 4KOT CE3 11.7284
88 4KVX ACO 12.1795
89 2QQC AG2 13.2075
90 3I7V B4P 13.4328
91 1N13 AG2 13.4615
92 1QSM ACO 14.4737
93 1PVC ILE SER GLU VAL 14.7059
94 2FT0 ACO 17.0213
95 3ZIA ADP 17.4603
96 4K30 NLG 21.25
97 2Y69 CHD 31.3953
98 5ZCO CHD 31.7647
99 5Z84 CHD 31.7647
100 5W97 CHD 31.7647
101 5NNT DPV 40.5405
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