Receptor
PDB id Resolution Class Description Source Keywords
5K04 2.4 Å NON-ENZYME: OTHER THE NATB ACETYLTRANSFERASE COMPLEX BOUND TO COA AND MES CANDIDA ALBICANS (STRAIN WO-1) N-TERMINAL ACETYLTRANSFERASE COMPLEX TRANSFERASE
Ref.: MOLECULAR BASIS OF SUBSTRATE SPECIFIC ACETYLATION B N-TERMINAL ACETYLTRANSFERASE NATB STRUCTURE V. 25 641 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MES B:201;
Invalid;
none;
submit data
195.237 C6 H13 N O4 S C1COC...
COA B:202;
Valid;
none;
submit data
767.534 C21 H36 N7 O16 P3 S CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5K04 2.4 Å NON-ENZYME: OTHER THE NATB ACETYLTRANSFERASE COMPLEX BOUND TO COA AND MES CANDIDA ALBICANS (STRAIN WO-1) N-TERMINAL ACETYLTRANSFERASE COMPLEX TRANSFERASE
Ref.: MOLECULAR BASIS OF SUBSTRATE SPECIFIC ACETYLATION B N-TERMINAL ACETYLTRANSFERASE NATB STRUCTURE V. 25 641 2017
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 5K04 - 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 1068 families.
1 5K04 - 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 922 families.
1 5K04 - 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 : 5K04; Ligand: COA; Similar sites found: 105
This union binding pocket(no: 1) in the query (biounit: 5k04.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2ZPA ACO 0.0000002705 0.5775 3.52941
2 4UA3 COA 0.000001325 0.537 3.60825
3 5FVJ ACO 0.0000001965 0.59344 3.61446
4 5W8E ADE 0.009314 0.40349 3.61991
5 5W8E SXZ 0.01032 0.40274 3.61991
6 2J5V PCA 0.04471 0.408 3.81471
7 2WPX ACO 0.000001465 0.52242 4.11765
8 2WPW ACO 0.000001363 0.51693 4.11765
9 3IT7 TLA 0.02148 0.41121 4.3956
10 4H6U ACO 0.00009739 0.4669 4.5
11 1JI0 ATP 0.003102 0.45241 4.70588
12 1KUV CA5 0.000004806 0.54292 4.83092
13 5JPH COA 0.0000003307 0.55727 4.86111
14 1LNX URI 0.01787 0.41472 4.93827
15 1I1D COA 0.00000006996 0.60446 4.96894
16 1I1D 16G 0.0000001821 0.6037 4.96894
17 1S3G AP5 0.009697 0.4093 5.06912
18 4QC6 30N 0.00004619 0.48575 5.29412
19 4LY9 1YY 0.01275 0.41043 5.29412
20 4LY9 S6P 0.01221 0.41043 5.29412
21 3B5J 12D 0.001953 0.46277 5.34979
22 1IID NHM 0.0009556 0.4547 5.45024
23 4CVN ADP 0.005752 0.43856 5.88235
24 4DCT GDP 0.01087 0.41127 5.88235
25 4MKG AP5 0.01484 0.40114 5.99078
26 1CJW COT 0.000003821 0.54138 6.0241
27 2CJW GDP 0.007459 0.42336 6.25
28 5TIV A3P 0.006488 0.41998 6.32411
29 3TE4 ACO 0.000004523 0.52723 6.47059
30 4WZ6 ATP 0.002881 0.45833 6.47059
31 4XPL ACO 0.0001532 0.48309 6.74847
32 1ZJ6 G3D 0.01207 0.40909 6.95187
33 1G3Q ADP 0.01426 0.40559 7.05882
34 2WSA MYA 0.0006435 0.49183 7.30594
35 2WSA 646 0.0006435 0.49183 7.30594
36 1PUA COA 0.00001353 0.48831 7.36196
37 4MKF AP5 0.01486 0.40208 7.37327
38 1QSN COA 0.00001043 0.52906 7.40741
39 1QSR ACO 0.00002683 0.49978 7.40741
40 1Q2D COA 0.000005965 0.49333 7.40741
41 2JDC CAO 0.00001877 0.46659 7.53425
42 4UWJ MYA 0.001853 0.46035 7.61671
43 4UWJ 7L5 0.001853 0.46035 7.61671
44 4C2X NHW 0.0001315 0.49265 7.80488
45 4OIV XX9 0.01552 0.40027 7.9646
46 2I0D MUT 0.0207 0.41145 8.08081
47 3TO7 COA 0.00002327 0.50234 8.23529
48 2YNE NHW 0.001126 0.48081 8.23529
49 2YNE YNE 0.001126 0.48081 8.23529
50 2YNC YNC 0.0002272 0.47706 8.23529
51 1QSM ACO 0.0000007018 0.56792 8.55263
52 4NSQ COA 0.000002881 0.50486 8.82353
53 1JJ7 ADP 0.0002076 0.52442 8.84615
54 2B4D COA 0.0000035 0.51744 9.35672
55 2B4B COA 0.000005562 0.51376 9.35672
56 4U9W COA 0.000239 0.48122 9.41177
57 3WYJ H78 0.01349 0.42016 9.48617
58 1CM0 COA 0.00001474 0.54138 9.52381
59 1S9D GDP 0.01084 0.41132 9.7561
60 2JEV NHQ 0.0001301 0.51315 9.77011
61 2DPY ADP 0.004751 0.44285 9.86667
62 1I7A FLC 0.04531 0.40109 9.90991
63 4URN NOV 0.007992 0.43117 10.2222
64 1M4I PAP 0.000008542 0.5405 10.5882
65 1M4I KAN 0.000008542 0.5405 10.5882
66 1M4I COA 0.000008542 0.5405 10.5882
67 1IYK MYA 0.0002779 0.46758 10.5882
68 4AG5 ADP 0.007081 0.43734 10.5882
69 2J07 FAD 0.008826 0.42012 10.5882
70 2J07 HDF 0.008826 0.42012 10.5882
71 5L2J 70E 0.01975 0.41362 11.2245
72 4R43 GDP 0.01228 0.41272 11.7647
73 5GK9 ACO 0.000007655 0.52665 12
74 1VPD TLA 0.01529 0.42301 12.0401
75 1TV5 N8E 0.007508 0.44546 12.3529
76 2CHT TSA 0.01806 0.41282 13.3858
77 1BOB ACO 0.000001681 0.54738 13.5294
78 3GJ0 GDP 0.01442 0.40927 14.0271
79 3F8K COA 0.0000005852 0.56633 14.375
80 4RI1 ACO 0.0001741 0.45303 14.5161
81 1GHE ACO 0.00000405 0.5316 14.7059
82 4B5P ACO 0.0000967 0.4804 15
83 1P0H ACO 0.000004342 0.58259 15.2941
84 1P0H COA 0.000004138 0.58259 15.2941
85 3GJ7 GDP 0.01429 0.40947 15.3061
86 2Q4V ACO 0.0000001669 0.59399 15.8824
87 2ZW5 COA 0.00002315 0.49809 15.9468
88 4KOT CE3 0.0000005012 0.59589 16.0494
89 5H86 BCO 0.00001071 0.5225 16.0714
90 4AG9 COA 0.000003018 0.47753 16.3636
91 3ZJ0 ACO 0.000001697 0.54961 17.6471
92 4AVB ACO 0.00004177 0.47342 17.6471
93 1SQ5 ADP 0.006112 0.42326 17.8571
94 1S7N COA 0.0000292 0.48396 18.1319
95 2CNT COA 0.00000204 0.54391 18.75
96 1N71 COA 0.0000000844 0.61272 18.8889
97 1BO4 COA 0.0000002586 0.50368 19.6429
98 1TIQ COA 0.00000003035 0.56645 20
99 2RGX AP5 0.01054 0.40965 20
100 5HGZ ACO 0.0000009286 0.56049 20.5882
101 4PSW COA 0.00000829 0.4839 23.6842
102 1Q2C COA 0.0002025 0.45937 26.3158
103 3K9U ACO 0.00001545 0.55023 32.7044
104 4KVX ACO 0.00000002459 0.62873 41.0256
105 4R3L COA 0.00007031 0.50331 43.5294
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