Receptor
PDB id Resolution Class Description Source Keywords
5JPH 1.46 Å EC: 2.3.1.- STRUCTURE OF A GNAT ACETYLTRANSFERASE SACOL1063 FROM STAPHYL AUREUS IN COMPLEX WITH COA STAPHYLOCOCCUS AUREUS ACETYLTRANSFERASE GCN5-RELATED N-ACETYLTRANSFERASE GNAT PACETYLATION STRUCTURAL GENOMICS PSI-BIOLOGY CENTER FOR SGENOMICS OF INFECTIOUS DISEASES CSGID TRANSFERASE
Ref.: INSIGHT INTO THE 3D STRUCTURE AND SUBSTRATE SPECIFI PREVIOUSLY UNCHARACTERIZED GNAT SUPERFAMILY ACETYLTRANSFERASES FROM PATHOGENIC BACTERIA. BIOCHIM.BIOPHYS.ACTA V.1865 55 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
COA A:201;
A:202;
C:201;
B:201;
C:202;
B:202;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
submit data
767.534 C21 H36 N7 O16 P3 S CC(C)...
CL A:203;
C:203;
B:203;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
35.453 Cl [Cl-]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5JPH 1.46 Å EC: 2.3.1.- STRUCTURE OF A GNAT ACETYLTRANSFERASE SACOL1063 FROM STAPHYL AUREUS IN COMPLEX WITH COA STAPHYLOCOCCUS AUREUS ACETYLTRANSFERASE GCN5-RELATED N-ACETYLTRANSFERASE GNAT PACETYLATION STRUCTURAL GENOMICS PSI-BIOLOGY CENTER FOR SGENOMICS OF INFECTIOUS DISEASES CSGID TRANSFERASE
Ref.: INSIGHT INTO THE 3D STRUCTURE AND SUBSTRATE SPECIFI PREVIOUSLY UNCHARACTERIZED GNAT SUPERFAMILY ACETYLTRANSFERASES FROM PATHOGENIC BACTERIA. BIOCHIM.BIOPHYS.ACTA V.1865 55 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 28 families.
1 5JPH - 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 5JPH - 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 5JPH - 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 : 5JPH; Ligand: COA; Similar sites found: 69
This union binding pocket(no: 1) in the query (biounit: 5jph.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1P0H ACO 0.000002137 0.60897 None
2 1P0H COA 0.000002037 0.60897 None
3 4QC6 30N 0.00004724 0.47476 None
4 1YRE COA 0.0009331 0.44414 None
5 5GVR LMR 0.01249 0.42698 None
6 4WG0 CHD 0.01236 0.4237 None
7 2FT0 ACO 0.00691 0.40934 None
8 4R2I ANP 0.02343 0.4037 None
9 1KZL CRM 0.01638 0.40324 None
10 3PMA SCR 0.00169 0.46158 1.38889
11 3G2Y GF4 0.01162 0.42256 1.38889
12 2IL4 COA 0.00002045 0.5235 1.94175
13 1PUA COA 0.000007074 0.53143 2.08333
14 2YNC YNC 0.000598 0.46674 2.08333
15 2ZW5 COA 0.0001208 0.45847 2.08333
16 2VZZ SCA 0.00003612 0.43846 2.08333
17 4H6U ACO 0.00004429 0.48358 2.77778
18 4B5P ACO 0.000009085 0.47172 2.77778
19 1N71 COA 0.00000001921 0.63395 3.47222
20 4NSQ COA 0.0000001086 0.61775 3.47222
21 1CM0 COA 0.0000004694 0.60564 3.47222
22 1QSM ACO 0.0000003073 0.53049 3.47222
23 3TE4 ACO 0.00001673 0.49174 3.47222
24 3TO7 COA 0.000007348 0.48822 3.47222
25 4KOT CE3 0.000004369 0.42815 3.47222
26 4V3I ASP LEU THR ARG PRO 0.03194 0.40126 3.47222
27 5H86 BCO 0.00000004824 0.54375 4.16667
28 3R96 ACO 0.000282 0.48279 4.16667
29 3R96 AMP 0.000282 0.48279 4.16667
30 2OG2 MLI 0.01572 0.43237 4.16667
31 3B9Q MLI 0.02835 0.41614 4.16667
32 3BIY 01K 0.003741 0.41559 4.16667
33 5K04 COA 0.0000003307 0.55727 4.86111
34 4RI1 ACO 0.0001145 0.47433 4.86111
35 1BOB ACO 0.0000001979 0.55478 5.55556
36 4PSW COA 0.00001306 0.53229 5.55556
37 3ZJ0 ACO 0.000000144 0.55348 6.25
38 4XPL ACO 0.00006157 0.49624 6.25
39 4NYT PC 0.0005357 0.44725 6.25
40 4UP4 NDG 0.01764 0.40632 6.94444
41 2X1L MET 0.01037 0.42616 7.63889
42 2ITM XUL 0.009436 0.41606 7.63889
43 2AWN ADP 0.01862 0.40935 7.63889
44 1IYK MYA 0.0002765 0.40104 8.33333
45 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 0.006514 0.44031 9.72222
46 1CJW COT 0.0000001798 0.61126 11.1111
47 2B4B COA 0.0000001267 0.59932 11.1111
48 2B4D COA 0.0000002756 0.58504 11.1111
49 1KUV CA5 0.0000001089 0.51287 11.1111
50 5GK9 ACO 0.0000007213 0.5081 12.5
51 3LRE ADP 0.03383 0.40019 13.8889
52 5FVJ ACO 0.00000001059 0.5745 14.5833
53 1BO4 COA 0.00000002504 0.68514 15.2778
54 2CNT COA 0.0000001165 0.56446 15.9722
55 4AG9 COA 0.000001808 0.59511 16.6667
56 1WWZ ACO 0.00000003868 0.54203 16.6667
57 1I1D COA 0.0000000001107 0.67823 18.0556
58 1I1D 16G 0.000000001794 0.56104 18.0556
59 4KVX ACO 0.0000001364 0.54569 19.4444
60 5HGZ ACO 0.0000003141 0.59352 20.1389
61 2Q4V ACO 0.00000001211 0.57836 20.8333
62 3P2H NOO 0.0009821 0.44316 21.5278
63 1TIQ COA 0.00000006693 0.64469 22.9167
64 3SXN COA 0.0000008454 0.55389 24.3056
65 4AVB ACO 0.000106 0.44701 25.6944
66 3F8K COA 0.000007262 0.4968 27.0833
67 5W8E SXZ 0.0000704 0.40951 38.1944
68 5W8E ADE 0.0001094 0.40702 38.1944
69 2JDC CAO 0.00000003577 0.54843 43.75
Pocket No.: 2; Query (leader) PDB : 5JPH; Ligand: COA; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5jph.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5JPH; Ligand: COA; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 5jph.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5JPH; Ligand: COA; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 5jph.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 5JPH; Ligand: COA; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 5jph.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 5JPH; Ligand: COA; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 5jph.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 5JPH; Ligand: COA; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 5jph.bio3) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 5JPH; Ligand: COA; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 5jph.bio3) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 5JPH; Ligand: COA; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 5jph.bio3) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 5JPH; Ligand: COA; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 10) in the query (biounit: 5jph.bio3) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 5JPH; Ligand: COA; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 11) in the query (biounit: 5jph.bio2) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 12; Query (leader) PDB : 5JPH; Ligand: COA; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 12) in the query (biounit: 5jph.bio2) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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