Receptor
PDB id Resolution Class Description Source Keywords
5LKZ 2.5 Å EC: 2.3.1.482.3.1.48 CRYSTAL STRUCTURE OF THE P300 ACETYLTRANSFERASE CATALYTIC CO CROTONYL-COENZYME A. HOMO SAPIENS P300 ACETYLTRANSFERASE CROTONYL-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
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...
COO A:1705;
Valid;
none;
submit data
835.608 C25 H40 N7 O17 P3 S CC=CC...
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: COO; Similar ligands found: 147
No: Ligand ECFP6 Tc MDL keys Tc
1 COO 1 1
2 1GZ 0.890625 0.988636
3 ACO 0.864 0.966292
4 3KK 0.850394 0.977273
5 CAO 0.848 0.944444
6 COS 0.848 0.955056
7 WCA 0.844444 0.977528
8 OXK 0.84375 0.977273
9 1VU 0.837209 0.966292
10 CO6 0.837209 0.977273
11 FYN 0.835938 0.977012
12 8Z2 0.833333 0.966667
13 CO7 0.832061 1
14 2MC 0.830769 0.956044
15 DAK 0.826087 0.966667
16 1HE 0.824427 0.955556
17 3HC 0.824427 0.988506
18 MLC 0.824427 0.977273
19 BCO 0.824427 0.977273
20 IVC 0.824427 0.988506
21 CAA 0.818182 0.988506
22 MCA 0.818182 0.966292
23 SOP 0.815385 0.955056
24 COK 0.815385 0.955056
25 MC4 0.81203 0.945652
26 SCA 0.81203 0.977273
27 A1S 0.810606 0.955056
28 0T1 0.809524 0.954545
29 COA 0.809524 0.977012
30 CMC 0.80916 0.955056
31 DCA 0.808 0.932584
32 COW 0.80597 0.966292
33 3CP 0.80597 0.955056
34 IRC 0.80597 0.988506
35 HGG 0.80597 0.977273
36 BYC 0.80597 0.977273
37 30N 0.804688 0.894737
38 FAQ 0.8 0.977273
39 BCA 0.8 0.966292
40 GRA 0.794118 0.977273
41 HXC 0.794118 0.955556
42 ETB 0.793651 0.9
43 AMX 0.790698 0.965517
44 TGC 0.788321 0.966292
45 HAX 0.78626 0.933333
46 2CP 0.785185 0.944444
47 SCO 0.784615 0.954545
48 CMX 0.784615 0.954545
49 CO8 0.782609 0.955556
50 2NE 0.782609 0.955556
51 1CZ 0.782609 0.966292
52 2KQ 0.779412 0.955556
53 COF 0.779412 0.934066
54 FAM 0.778626 0.933333
55 FCX 0.778626 0.923077
56 5F9 0.776978 0.955556
57 ST9 0.776978 0.955556
58 DCC 0.776978 0.955556
59 MYA 0.776978 0.955556
60 UCC 0.776978 0.955556
61 MFK 0.776978 0.955556
62 CA6 0.774436 0.867347
63 4CA 0.773723 0.944444
64 CIC 0.769784 0.955056
65 CS8 0.765957 0.945055
66 CAJ 0.762963 0.933333
67 SCD 0.762963 0.954545
68 MCD 0.761194 0.933333
69 HDC 0.760563 0.955556
70 4KX 0.760563 0.966667
71 NMX 0.755556 0.884211
72 MRS 0.755245 0.955556
73 MRR 0.755245 0.955556
74 0FQ 0.751773 0.955056
75 4CO 0.751773 0.944444
76 YNC 0.75 0.988636
77 0ET 0.746479 0.934066
78 01A 0.746479 0.913979
79 1CV 0.741259 0.977273
80 CA8 0.741007 0.886598
81 YE1 0.73913 0.94382
82 1HA 0.736486 0.955556
83 NHM 0.736111 0.934066
84 NHW 0.736111 0.934066
85 UOQ 0.736111 0.934066
86 HFQ 0.731034 0.934066
87 NHQ 0.722973 0.965909
88 F8G 0.715232 0.935484
89 01K 0.708609 0.955056
90 CCQ 0.708333 0.934783
91 S0N 0.708333 0.933333
92 7L1 0.705882 0.966292
93 CA3 0.694805 0.955056
94 COT 0.69281 0.955056
95 UCA 0.689873 0.955556
96 93P 0.66875 0.944444
97 CA5 0.6625 0.913979
98 COD 0.656716 0.965517
99 93M 0.648485 0.944444
100 4BN 0.62069 0.935484
101 5TW 0.62069 0.935484
102 OXT 0.609195 0.914894
103 HMG 0.607843 0.94382
104 COA PLM 0.589744 0.923077
105 PLM COA 0.589744 0.923077
106 JBT 0.585635 0.895833
107 BSJ 0.579545 0.923913
108 PAP 0.544715 0.793103
109 ASP ASP ASP ILE CMC NH2 0.54386 0.912088
110 PPS 0.519685 0.736842
111 191 0.518987 0.886598
112 SFC 0.508982 0.955556
113 RFC 0.508982 0.955556
114 ACE SER ASP ALY THR NH2 COA 0.5 0.912088
115 A3P 0.495935 0.781609
116 0WD 0.48 0.791209
117 PTJ 0.45 0.852273
118 3AM 0.435484 0.770115
119 PAJ 0.431655 0.863636
120 PUA 0.427673 0.822222
121 A22 0.427536 0.795455
122 A2D 0.421875 0.784091
123 YLC 0.421053 0.886364
124 MDE 0.420213 0.956044
125 48N 0.42 0.791209
126 3OD 0.41958 0.806818
127 ATR 0.41791 0.781609
128 SAP 0.41791 0.808989
129 AGS 0.41791 0.808989
130 ADP 0.412214 0.804598
131 A2R 0.410072 0.795455
132 AN2 0.409091 0.795455
133 NA7 0.405594 0.83908
134 OAD 0.405594 0.806818
135 BA3 0.40458 0.784091
136 ATP 0.402985 0.804598
137 HEJ 0.402985 0.804598
138 YLB 0.402597 0.88764
139 B4P 0.401515 0.784091
140 AP5 0.401515 0.784091
141 ADQ 0.401408 0.786517
142 YLP 0.401316 0.866667
143 AR6 0.4 0.784091
144 5FA 0.4 0.804598
145 APR 0.4 0.784091
146 AQP 0.4 0.804598
147 2A5 0.4 0.827586
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: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 5lkt.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
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