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 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....
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: 144
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 COS 0.848 0.955056
6 CAO 0.848 0.944444
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 MLC 0.824427 0.977273
17 1HE 0.824427 0.955556
18 3HC 0.824427 0.988506
19 BCO 0.824427 0.977273
20 IVC 0.824427 0.988506
21 MCA 0.818182 0.966292
22 CAA 0.818182 0.988506
23 SOP 0.815385 0.955056
24 COK 0.815385 0.955056
25 SCA 0.81203 0.977273
26 MC4 0.81203 0.945652
27 A1S 0.810606 0.955056
28 COA 0.809524 0.977012
29 0T1 0.809524 0.954545
30 CMC 0.80916 0.955056
31 DCA 0.808 0.932584
32 HGG 0.80597 0.977273
33 COW 0.80597 0.966292
34 IRC 0.80597 0.988506
35 BYC 0.80597 0.977273
36 3CP 0.80597 0.955056
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 1CZ 0.782609 0.966292
51 2NE 0.782609 0.955556
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 DCC 0.776978 0.955556
57 5F9 0.776978 0.955556
58 UCC 0.776978 0.955556
59 MYA 0.776978 0.955556
60 ST9 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 SCD 0.762963 0.954545
67 CAJ 0.762963 0.933333
68 MCD 0.761194 0.933333
69 4KX 0.760563 0.966667
70 HDC 0.760563 0.955556
71 NMX 0.755556 0.884211
72 MRR 0.755245 0.955556
73 MRS 0.755245 0.955556
74 4CO 0.751773 0.944444
75 0FQ 0.751773 0.955056
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 01K 0.708609 0.955056
89 S0N 0.708333 0.933333
90 CCQ 0.708333 0.934783
91 CA3 0.694805 0.955056
92 COT 0.69281 0.955056
93 UCA 0.689873 0.955556
94 93P 0.66875 0.944444
95 CA5 0.6625 0.913979
96 COD 0.656716 0.965517
97 93M 0.648485 0.944444
98 5TW 0.62069 0.935484
99 4BN 0.62069 0.935484
100 OXT 0.609195 0.914894
101 HMG 0.607843 0.94382
102 COA PLM 0.589744 0.923077
103 PLM COA 0.589744 0.923077
104 COA MYR 0.589744 0.923077
105 JBT 0.585635 0.895833
106 BSJ 0.579545 0.923913
107 PAP 0.544715 0.793103
108 PPS 0.519685 0.736842
109 191 0.518987 0.886598
110 RFC 0.508982 0.955556
111 SFC 0.508982 0.955556
112 ACE SER ASP ALY THR NH2 COA 0.502645 0.912088
113 A3P 0.495935 0.781609
114 0WD 0.48 0.791209
115 PTJ 0.45 0.852273
116 3AM 0.435484 0.770115
117 PAJ 0.431655 0.863636
118 PUA 0.427673 0.822222
119 A22 0.427536 0.795455
120 A2D 0.421875 0.784091
121 YLC 0.421053 0.886364
122 MDE 0.420213 0.956044
123 48N 0.42 0.791209
124 3OD 0.41958 0.806818
125 AGS 0.41791 0.808989
126 SAP 0.41791 0.808989
127 ATR 0.41791 0.781609
128 ADP 0.412214 0.804598
129 A2R 0.410072 0.795455
130 AN2 0.409091 0.795455
131 OAD 0.405594 0.806818
132 NA7 0.405594 0.83908
133 BA3 0.40458 0.784091
134 ATP 0.402985 0.804598
135 YLB 0.402597 0.88764
136 B4P 0.401515 0.784091
137 AP5 0.401515 0.784091
138 ADQ 0.401408 0.786517
139 YLP 0.401316 0.866667
140 2A5 0.4 0.827586
141 AR6 0.4 0.784091
142 AQP 0.4 0.804598
143 5FA 0.4 0.804598
144 APR 0.4 0.784091
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5LKT; Ligand: BCO; Similar sites found: 43
This union binding pocket(no: 1) in the query (biounit: 5lkt.bio1) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5HGZ ACO 0.001791 0.42058 2.05761
2 2O66 FLC 0.0297 0.40513 2.22222
3 5XVK 8GC 0.03422 0.40198 2.46479
4 5EOO CIT 0.03845 0.40035 2.64151
5 1GMN IDS SGN IDS SGN IDS 0.01078 0.42959 2.73224
6 2ZPA ACO 0.00006133 0.48281 2.76817
7 2JEV NHQ 0.007482 0.4286 2.87356
8 5FVJ ACO 0.00019 0.44037 3.01205
9 4UA3 COA 0.007173 0.4034 3.09278
10 1I1D 16G 0.0006859 0.44712 3.10559
11 1I1D COA 0.0004649 0.44264 3.10559
12 2ZFN ACO 0.000001379 0.53659 3.47826
13 4U60 SIA GAL NGA 0.003353 0.46012 3.57143
14 4U60 SIA 0.008113 0.4395 3.57143
15 4U60 SIA GAL BGC NGA GAL 0.01808 0.41434 3.57143
16 1KUV CA5 0.0001016 0.48193 3.86473
17 5H86 BCO 0.0006163 0.44452 4.16667
18 4V3I ASP LEU THR ARG PRO 0.0393 0.40154 4.28016
19 1QSR ACO 0.0005388 0.43421 4.32099
20 1CJW COT 0.0003761 0.4534 4.81928
21 4U9W COA 0.0002705 0.44566 4.83092
22 1GEG GLC 0.01065 0.40815 5.07812
23 1NU4 MLA 0.0003859 0.52001 5.15464
24 2CHT TSA 0.01507 0.41847 5.51181
25 1WS1 BB2 0.01149 0.4043 7.05128
26 2Q4V ACO 0.002427 0.4168 7.05882
27 4OB1 BUB 0.03572 0.40161 7.29614
28 3K9U ACO 0.007308 0.42486 7.54717
29 1M4I COA 0.001945 0.4344 7.73481
30 1M4I KAN 0.001945 0.4344 7.73481
31 1M4I PAP 0.001945 0.4344 7.73481
32 2CNT COA 0.003059 0.40944 8.75
33 3TE4 ACO 0.002135 0.41185 8.83721
34 2WBV SIA 0.01997 0.40582 10.0529
35 2ZW5 COA 0.002417 0.41684 10.6312
36 3CZ7 ACO 0.000001781 0.54531 11.2637
37 3PA8 621 0.03371 0.40015 11.4173
38 4KOT CE3 0.004803 0.41866 11.7284
39 4KVX ACO 0.001172 0.42977 12.1795
40 1N13 AG2 0.03478 0.40219 13.4615
41 1QSM ACO 0.000374 0.45012 14.4737
42 1PVC ILE SER GLU VAL 0.02127 0.42179 14.7059
43 4K30 NLG 0.01876 0.4092 21.25
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