Receptor
PDB id Resolution Class Description Source Keywords
4UA3 1.85 Å EC: 2.3.1.- CRYSTAL STRUCTURE OF SELENOMETHIONINE LABELED SPNATD SCHIZOSACCHAROMYCES POMBE ACETYLTRANSFERASE GNAT FOLD N-TERMINAL ACETYLATION ACETYLTRANSFERASE
Ref.: THE MOLECULAR BASIS FOR HISTONE H4- AND H2A-SPECIFI AMINO-TERMINAL ACETYLATION BY NATD. STRUCTURE V. 23 332 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
COA B:301;
A:301;
Valid;
Valid;
none;
none;
submit data
767.534 C21 H36 N7 O16 P3 S CC(C)...
CL A:302;
Invalid;
none;
submit data
35.453 Cl [Cl-]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4UA3 1.85 Å EC: 2.3.1.- CRYSTAL STRUCTURE OF SELENOMETHIONINE LABELED SPNATD SCHIZOSACCHAROMYCES POMBE ACETYLTRANSFERASE GNAT FOLD N-TERMINAL ACETYLATION ACETYLTRANSFERASE
Ref.: THE MOLECULAR BASIS FOR HISTONE H4- AND H2A-SPECIFI AMINO-TERMINAL ACETYLATION BY NATD. STRUCTURE V. 23 332 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 28 families.
1 4UA3 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 25 families.
1 4UA3 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 24 families.
1 4UA3 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: COA; Similar ligands found: 197
No: Ligand ECFP6 Tc MDL keys Tc
1 COA 1 1
2 0T1 0.894737 0.976744
3 DCA 0.893805 0.954023
4 COS 0.887931 0.977012
5 ETB 0.877193 0.920455
6 CAO 0.871795 0.965909
7 AMX 0.871795 0.988235
8 30N 0.871795 0.913979
9 CMX 0.864407 0.976744
10 SCO 0.864407 0.976744
11 FAM 0.857143 0.954545
12 ACO 0.857143 0.965909
13 FCX 0.857143 0.94382
14 HAX 0.85 0.954545
15 3KK 0.842975 0.977012
16 FYN 0.842975 1
17 CA6 0.836066 0.885417
18 SOP 0.836066 0.977012
19 MCD 0.836066 0.954545
20 COK 0.836066 0.977012
21 OXK 0.836066 0.977012
22 NMX 0.829268 0.903226
23 CO6 0.829268 0.977012
24 CMC 0.829268 0.977012
25 1VU 0.829268 0.965909
26 CAJ 0.822581 0.954545
27 SCD 0.822581 0.976744
28 2MC 0.822581 0.934066
29 2CP 0.81746 0.965909
30 BCO 0.816 0.977012
31 3HC 0.816 0.988372
32 1HE 0.816 0.955056
33 MLC 0.816 0.977012
34 A1S 0.816 0.977012
35 IVC 0.816 0.988372
36 COD 0.810345 0.988235
37 CAA 0.809524 0.988372
38 COO 0.809524 0.977012
39 MCA 0.809524 0.965909
40 YE1 0.809524 0.965517
41 SCA 0.80315 0.977012
42 MC4 0.80315 0.923913
43 IRC 0.796875 0.988372
44 3CP 0.796875 0.977012
45 CA8 0.796875 0.885417
46 BYC 0.796875 0.977012
47 COW 0.796875 0.965909
48 2KQ 0.796875 0.955056
49 COF 0.796875 0.955056
50 HGG 0.796875 0.977012
51 1GZ 0.796875 0.965909
52 4CA 0.790698 0.965909
53 FAQ 0.790698 0.977012
54 BCA 0.790698 0.965909
55 GRA 0.784615 0.977012
56 HXC 0.784615 0.955056
57 1CV 0.781955 0.977012
58 TGC 0.778626 0.965909
59 1CZ 0.772727 0.965909
60 CO8 0.772727 0.955056
61 S0N 0.772727 0.954545
62 2NE 0.772727 0.955056
63 CIC 0.772727 0.977012
64 0FQ 0.766917 0.977012
65 ST9 0.766917 0.955056
66 4CO 0.766917 0.965909
67 UCC 0.766917 0.955056
68 MFK 0.766917 0.955056
69 DCC 0.766917 0.955056
70 MYA 0.766917 0.955056
71 5F9 0.766917 0.955056
72 01A 0.761194 0.934066
73 0ET 0.761194 0.955056
74 CS8 0.755556 0.944444
75 WCA 0.755556 0.955056
76 4KX 0.75 0.944444
77 UOQ 0.75 0.955056
78 NHW 0.75 0.955056
79 HDC 0.75 0.955056
80 NHM 0.75 0.955056
81 HFQ 0.744526 0.955056
82 MRS 0.744526 0.955056
83 MRR 0.744526 0.955056
84 DAK 0.73913 0.944444
85 YNC 0.73913 0.965909
86 8Z2 0.733813 0.944444
87 NHQ 0.723404 0.988372
88 1HA 0.713287 0.955056
89 01K 0.708333 0.977012
90 COT 0.703448 0.977012
91 CCQ 0.695652 0.934066
92 CA3 0.693878 0.977012
93 CA5 0.671053 0.934066
94 UCA 0.666667 0.955056
95 93P 0.666667 0.965909
96 CO7 0.664234 0.977012
97 93M 0.64557 0.965909
98 OXT 0.634146 0.913979
99 5TW 0.607143 0.913979
100 4BN 0.607143 0.913979
101 PAP 0.603604 0.811765
102 JBT 0.598837 0.894737
103 BSJ 0.592814 0.944444
104 HMG 0.581081 0.943182
105 COA MYR 0.573333 0.922222
106 PLM COA 0.573333 0.922222
107 COA PLM 0.573333 0.922222
108 A3P 0.54955 0.8
109 PPS 0.547009 0.752688
110 0WD 0.521739 0.788889
111 RFC 0.490683 0.955056
112 SFC 0.490683 0.955056
113 191 0.490196 0.865979
114 3AM 0.482143 0.788235
115 PTJ 0.48062 0.872093
116 ACE SER ASP ALY THR NH2 COA 0.478261 0.932584
117 4PS 0.477477 0.682353
118 A22 0.468254 0.813953
119 A2D 0.465517 0.802326
120 PUA 0.462585 0.820225
121 PAJ 0.460938 0.883721
122 AGS 0.459016 0.806818
123 SAP 0.459016 0.806818
124 ATR 0.459016 0.8
125 3OD 0.458015 0.825581
126 ADP 0.453782 0.823529
127 A2R 0.448819 0.813953
128 BA3 0.445378 0.802326
129 NA7 0.442748 0.858824
130 OAD 0.442748 0.825581
131 ATP 0.442623 0.823529
132 AP5 0.441667 0.802326
133 B4P 0.441667 0.802326
134 APR 0.439024 0.802326
135 5FA 0.439024 0.823529
136 2A5 0.439024 0.847059
137 AQP 0.439024 0.823529
138 AR6 0.439024 0.802326
139 AN2 0.438017 0.813953
140 48N 0.435714 0.808989
141 M33 0.434426 0.813953
142 SRP 0.429688 0.837209
143 ANP 0.428571 0.804598
144 ADQ 0.427481 0.804598
145 YLB 0.426573 0.908046
146 YLP 0.425532 0.886364
147 5AL 0.425197 0.813953
148 7D3 0.425 0.793103
149 AD9 0.424 0.804598
150 APU 0.423611 0.786517
151 7D4 0.422764 0.793103
152 CA0 0.422764 0.804598
153 25L 0.422222 0.813953
154 ATF 0.421875 0.795455
155 NJP 0.421769 0.806818
156 A2P 0.421488 0.788235
157 A A A 0.421053 0.813953
158 8QN 0.419847 0.813953
159 PNS 0.419643 0.682353
160 ACP 0.419355 0.825581
161 NDP 0.417808 0.788889
162 ACQ 0.417323 0.825581
163 A1R 0.416667 0.882353
164 ATP A A A 0.416058 0.770115
165 A 0.415254 0.8
166 AMP 0.415254 0.8
167 FYA 0.414815 0.813953
168 1ZZ 0.414815 0.842697
169 TXA 0.414815 0.816092
170 NB8 0.414815 0.808989
171 AHX 0.413534 0.829545
172 DLL 0.413534 0.793103
173 00A 0.413534 0.758242
174 PAX 0.412903 0.793478
175 OMR 0.409722 0.853933
176 25A 0.409091 0.802326
177 OOB 0.409091 0.793103
178 NPW 0.408163 0.822222
179 WAQ 0.407407 0.860465
180 A A 0.407407 0.781609
181 TAT 0.40625 0.816092
182 4AD 0.406015 0.827586
183 AMO 0.406015 0.837209
184 YAP 0.405797 0.806818
185 FA5 0.405797 0.816092
186 TXP 0.405405 0.829545
187 ABM 0.404959 0.781609
188 PRX 0.404762 0.825581
189 ME8 0.404412 0.842697
190 BIS 0.404412 0.818182
191 AFH 0.404255 0.78022
192 J7V 0.403846 0.778947
193 NAI 0.402778 0.777778
194 ODP 0.402685 0.78022
195 ADX 0.4 0.752688
196 SRA 0.4 0.784091
197 AU1 0.4 0.804598
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4UA3; Ligand: COA; Similar sites found: 128
This union binding pocket(no: 1) in the query (biounit: 4ua3.bio2) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5FVJ ACO 0.00000000002575 0.66074 None
2 1P0H COA 0.000003019 0.60075 None
3 1P0H ACO 0.000003165 0.60075 None
4 4KOT CE3 0.000005626 0.56131 None
5 3ZLR X0B 0.008632 0.41544 None
6 3RV5 DXC 0.00431 0.4149 None
7 5AAV GW5 0.02108 0.41117 None
8 3GWL FAD 0.007362 0.40448 None
9 1YKI NFZ 0.01467 0.40283 None
10 1YKI FMN 0.0126 0.40235 None
11 3G5K BB2 0.01232 0.40151 None
12 4AVB ACO 0.00001408 0.4771 1.03093
13 1JI0 ATP 0.01543 0.41306 1.03093
14 4PPF FLC 0.002439 0.4561 1.54639
15 1JJ7 ADP 0.009307 0.42794 1.54639
16 1PUA COA 0.000001054 0.5532 1.84049
17 2ZW5 COA 0.00005305 0.47288 2.06186
18 3B6C SDN 0.004873 0.43872 2.06186
19 4UMX VVS 0.03806 0.43015 2.06186
20 1YQT ADP 0.009807 0.42483 2.06186
21 3F8K COA 0.000007647 0.53132 2.5
22 3R96 ACO 0.00001878 0.53606 2.65957
23 3R96 AMP 0.00001878 0.53606 2.65957
24 2XXP DSL 0.01361 0.42809 2.76382
25 1KUV CA5 0.000007287 0.54636 3.09278
26 2VZZ SCA 0.00001507 0.52876 3.09278
27 2D3Y DU 0.01521 0.42628 3.09278
28 2PZE ATP 0.01131 0.4246 3.09278
29 2CBZ ATP 0.005688 0.43848 3.37553
30 5K04 COA 0.000001325 0.537 3.60825
31 3TO7 COA 0.005429 0.45497 3.60825
32 3T58 FAD 0.005272 0.41661 3.60825
33 1CJW COT 0.000005099 0.54753 3.61446
34 1TL2 NDG 0.02618 0.40122 3.81356
35 4QC6 30N 0.000023 0.48533 3.91061
36 4XCP PLM 0.01021 0.42639 4.11765
37 3TE4 ACO 0.000005151 0.53633 4.12371
38 4ARE FLC 0.002828 0.44535 4.12371
39 3KDU NKS 0.005469 0.43418 4.12371
40 4WZ6 ATP 0.01793 0.41242 4.12371
41 3WYJ H78 0.03042 0.40865 4.12371
42 4V3I ASP LEU THR ARG PRO 0.02119 0.40804 4.12371
43 1GEG GLC 0.02821 0.40074 4.12371
44 1N71 COA 0.0000001041 0.60291 4.44444
45 2GBB CIT 0.01944 0.40789 4.48718
46 1TV5 N8E 0.001337 0.47854 4.63918
47 4ORM 2V6 0.006183 0.44223 4.63918
48 4ORM ORO 0.006183 0.44223 4.63918
49 4ORM FMN 0.006183 0.44223 4.63918
50 3CZ7 ACO 0.001787 0.43277 4.63918
51 4R2I ANP 0.01508 0.41357 4.63918
52 2Q2Y MKR 0.03723 0.4098 4.63918
53 2Q2Y ADP 0.03723 0.4098 4.63918
54 2ZFN ACO 0.001693 0.40124 4.63918
55 1XPJ TLA 0.0101 0.43967 4.7619
56 4KVX ACO 0.000000002853 0.68472 5.12821
57 1BOB ACO 0.000002067 0.55576 5.15464
58 3SXN COA 0.0000009158 0.55184 5.15464
59 4PSW COA 0.000007056 0.54435 5.15464
60 4IGH 1EA 0.02333 0.41488 5.15464
61 4IGH FMN 0.02333 0.41488 5.15464
62 4IGH ORO 0.02333 0.41488 5.15464
63 5GK9 ACO 0.000001397 0.57004 5.6701
64 4H6U ACO 0.00001155 0.50756 5.6701
65 5FJJ MAN 0.01672 0.41706 5.6701
66 2DPY ADP 0.01322 0.41651 5.6701
67 2VVG ADP 0.01544 0.41463 5.6701
68 3L9R L9Q 0.01351 0.40334 6.12245
69 4UWJ 7L5 0.0001995 0.5141 6.18557
70 4UWJ MYA 0.0001995 0.5141 6.18557
71 3LRE ADP 0.01658 0.41212 6.18557
72 4ZBR NPS 0.01231 0.40281 6.18557
73 4ZBR DIF 0.01308 0.40281 6.18557
74 3QCP FAD 0.00217 0.42909 6.70103
75 4LOC OXM 0.006843 0.4275 6.70103
76 4Y2H 49K 0.01898 0.40277 6.70103
77 1LVG ADP 0.02551 0.4018 6.70103
78 5V4R MGT 0.01821 0.42093 6.79012
79 2CNT COA 0.0000001055 0.56987 6.875
80 1BO4 COA 0.00001198 0.46829 7.14286
81 5L2J 6UL 0.04208 0.40174 7.14286
82 5L2J 70E 0.04439 0.40174 7.14286
83 4NBU NAI 0.007485 0.41246 7.2165
84 1YC4 43P 0.0143 0.4022 7.2165
85 3IA4 MTX 0.003607 0.42624 7.40741
86 4MNS 2AX 0.0193 0.40849 7.54717
87 4AG5 ADP 0.02204 0.40761 7.73196
88 4NSQ COA 0.00000001682 0.61615 7.89474
89 4URN NOV 0.004273 0.44455 8.24742
90 3LLI FAD 0.002025 0.43198 8.24742
91 5AZC PGT 0.01524 0.43064 8.24742
92 2FT0 ACO 0.00007696 0.46188 8.76289
93 1CM0 COA 0.0000001015 0.63634 8.92857
94 5H86 BCO 0.00000005486 0.63388 8.92857
95 3SQP 3J8 0.005306 0.44024 9.27835
96 4LY9 S6P 0.004697 0.43549 9.27835
97 4LY9 1YY 0.004911 0.43549 9.27835
98 2IL4 COA 0.000006361 0.5063 9.70874
99 3ZJ0 ACO 0.000000000486 0.64246 9.79381
100 4XPL ACO 0.000002118 0.56081 9.81595
101 1IID NHM 0.00008985 0.50926 10.3093
102 4B5P ACO 0.000003279 0.49006 10.8247
103 5OCA 9QZ 0.01891 0.40946 10.8247
104 5EW9 5VC 0.01195 0.44346 11.8557
105 3HQP FDP 0.01841 0.40076 11.8557
106 1YRE COA 0.00002871 0.48662 12.8866
107 4AG9 COA 0.000002159 0.59137 13.3333
108 2Q4V ACO 0.000000000608 0.7139 14.1176
109 4ZOM 4Q3 0.01183 0.43281 14.433
110 4RI1 ACO 0.00001417 0.51269 15.0538
111 5HGZ ACO 0.0000000001394 0.73851 15.9794
112 1TIQ COA 0.00000000007818 0.68024 17.2222
113 2YNE YNE 0.0003223 0.5152 18.0412
114 2YNE NHW 0.0003223 0.5152 18.0412
115 2YNC YNC 0.00006986 0.50882 18.0412
116 4OYA 1VE 0.03933 0.40259 18.0412
117 1QSM ACO 0.00000006187 0.62664 18.4211
118 2B4D COA 0.000000002884 0.66877 18.7134
119 2B4B COA 0.000000006961 0.65259 18.7134
120 2JEV NHQ 0.000005617 0.5878 18.9655
121 4C2Z MYA 0.0000393 0.40027 19.0722
122 3K9U ACO 0.00000004816 0.67977 19.4969
123 1IYK MYA 0.00003216 0.51771 19.5876
124 3SCM LGN 0.01075 0.42513 21.2121
125 2JDC CAO 0.0000006279 0.50362 21.9178
126 1WWZ ACO 0.0000000008862 0.5997 22.6415
127 1I1D COA 0.00000009417 0.61347 30.9278
128 1I1D 16G 0.000001178 0.58153 30.9278
Pocket No.: 2; Query (leader) PDB : 4UA3; Ligand: COA; Similar sites found: 13
This union binding pocket(no: 2) in the query (biounit: 4ua3.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4MGA 27L 0.009511 0.4352 None
2 2QE4 JJ3 0.02288 0.40731 None
3 1N13 AG2 0.01185 0.42191 1.76991
4 3RC3 ANP 0.02225 0.40067 2.57732
5 5LKT BCO 0.007173 0.4034 3.09278
6 3OV6 MK0 0.01214 0.40186 3.60825
7 4HIA FMN 0.01313 0.405 3.97727
8 4RW3 TDA 0.02156 0.40476 4.63576
9 4RDL FUC GAL NDG FUC 0.02415 0.40469 4.63918
10 3B5J 12D 0.02524 0.40204 6.70103
11 3KIH GDL 0.01885 0.40858 9.27835
12 5FA5 MTA 0.01068 0.40078 10.3093
13 3F3E LEU 0.01509 0.40541 10.8247
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