Receptor
PDB id Resolution Class Description Source Keywords
1N71 1.8 Å EC: 2.3.1.82 CRYSTAL STRUCTURE OF AMINOGLYCOSIDE 6'-ACETYLTRANSFERASE TYPE II IN COMPLEX WITH COENZYME A ENTEROCOCCUS FAECIUM AMINOGLYCOSIDE 6-prime -N-ACETYLTRANSFERASE ANTIBIOTIC RESISTANCE COENZYME A
Ref.: X-RAY STRUCTURE OF THE AAC(6')-II ANTIBIOTIC RESISTANCE ENZYME AT 1.8 A RESOLUTION; EXAMINATION OF OLIGOMERIC ARRANGEMENTS IN GNAT SUPERFAMILY MEMBERS PROTEIN SCI. V. 12 426 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
COA A:601;
B:602;
C:603;
D:604;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
767.534 C21 H36 N7 O16 P3 S CC(C)...
SO4 C:900;
C:901;
C:902;
C:904;
D:903;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1N71 1.8 Å EC: 2.3.1.82 CRYSTAL STRUCTURE OF AMINOGLYCOSIDE 6'-ACETYLTRANSFERASE TYPE II IN COMPLEX WITH COENZYME A ENTEROCOCCUS FAECIUM AMINOGLYCOSIDE 6-prime -N-ACETYLTRANSFERASE ANTIBIOTIC RESISTANCE COENZYME A
Ref.: X-RAY STRUCTURE OF THE AAC(6')-II ANTIBIOTIC RESISTANCE ENZYME AT 1.8 A RESOLUTION; EXAMINATION OF OLIGOMERIC ARRANGEMENTS IN GNAT SUPERFAMILY MEMBERS PROTEIN SCI. V. 12 426 2003
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1N71 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
2 2A4N - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1N71 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
2 2A4N - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1N71 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
2 2A4N - 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 : 1N71; Ligand: COA; Similar sites found: 98
This union binding pocket(no: 1) in the query (biounit: 1n71.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2IL4 COA 0.00002426 0.52015 None
2 4XPL ACO 0.0001368 0.48095 None
3 4B5P ACO 0.000003299 0.55374 1.66667
4 4KOT CE3 0.0000008838 0.59783 1.85185
5 3NHB ADP 0.01893 0.41141 2.22222
6 2WPW ACO 0.000000008032 0.67717 2.65487
7 5GK9 ACO 0.000003212 0.55425 2.77778
8 1M4I COA 0.00005229 0.51593 2.77778
9 1M4I KAN 0.00005229 0.51593 2.77778
10 1M4I PAP 0.00005229 0.51593 2.77778
11 2W58 ADP 0.02008 0.41413 2.77778
12 1IYK MYA 0.0001425 0.40682 2.77778
13 3SXN COA 0.0000009079 0.56593 3.33333
14 3R96 ACO 0.0004431 0.47391 3.33333
15 3R96 AMP 0.0004431 0.47391 3.33333
16 3CZ7 ACO 0.004327 0.41605 3.33333
17 2VZZ SCA 0.000183 0.41416 3.33333
18 2ZFN ACO 0.004453 0.41395 3.33333
19 5JPH COA 0.00000001921 0.63395 3.47222
20 4RI1 ACO 0.00004441 0.49171 3.88889
21 4UWJ MYA 0.0009744 0.48092 3.88889
22 4UWJ 7L5 0.0009744 0.48092 3.88889
23 2ZW5 COA 0.000128 0.47664 3.88889
24 2CBZ ATP 0.00546 0.44216 3.88889
25 1G3M A3P 0.01975 0.40005 3.88889
26 1G3M PCQ 0.01975 0.40005 3.88889
27 2B4B COA 0.00000008198 0.60731 4.09357
28 2B4D COA 0.0000002642 0.58582 4.09357
29 4UA3 COA 0.0000001041 0.60291 4.44444
30 2WSA MYA 0.000266 0.5187 4.44444
31 2WSA 646 0.000266 0.5187 4.44444
32 1BOB ACO 0.000002059 0.5187 4.44444
33 1JI0 ATP 0.02119 0.40596 4.44444
34 1GHE ACO 0.00000003105 0.6342 4.51977
35 2Q4V ACO 0.00000002107 0.64697 4.70588
36 4U9W COA 0.00006344 0.51617 5
37 1S7N COA 0.00001486 0.51182 5
38 1OVD FMN 0.01851 0.40035 5
39 1WWZ ACO 0.0000001649 0.61291 5.03145
40 2WPX ACO 0.00000001276 0.62129 5.55556
41 4H6U ACO 0.000005447 0.53283 5.55556
42 5N53 8NB 0.02453 0.40454 5.55556
43 4QC6 30N 0.00002596 0.48586 5.58659
44 4KVX ACO 0.00000008058 0.62166 5.76923
45 3LRE ADP 0.01544 0.41781 6.11111
46 3B9Q MLI 0.01479 0.40299 6.11111
47 2JDC CAO 0.00000005165 0.53987 6.16438
48 2VEZ G6P 0.0000000265 0.6525 6.66667
49 2ZPA ACO 0.00000001449 0.64547 6.66667
50 2VEZ ACO 0.00000004737 0.63904 6.66667
51 1KUV CA5 0.000001887 0.57244 6.66667
52 4AVB ACO 0.000009062 0.48333 6.66667
53 4PPF FLC 0.002668 0.46214 6.66667
54 2H88 TEO 0.01297 0.41242 6.66667
55 5HGZ ACO 0.000000006645 0.66593 7.22222
56 3TE4 ACO 0.0000246 0.50728 7.22222
57 2FT0 ACO 0.005385 0.41424 7.22222
58 1CJW COT 0.000001376 0.57249 7.22892
59 5KTC FUH 0.001028 0.45735 7.77778
60 5KTC COA 0.001028 0.45735 7.77778
61 1OFD FMN 0.01544 0.4029 7.77778
62 1OFD AKG 0.01435 0.40216 7.77778
63 1PUA COA 0.00003438 0.50178 7.97546
64 1QSR ACO 0.000002896 0.5518 8.02469
65 1QSN COA 0.00004374 0.49726 8.02469
66 1Q2D COA 0.00002118 0.49094 8.02469
67 1Q2C COA 0.0002241 0.46623 8.02469
68 1JJ7 ADP 0.007854 0.43374 8.33333
69 5FVJ ACO 0.0000001181 0.61689 8.43373
70 4PSW COA 0.00001232 0.49064 8.88889
71 1IID NHM 0.001335 0.45565 8.88889
72 5W8E SXZ 0.001557 0.44548 10.5556
73 5W8E ADE 0.003869 0.42651 10.5556
74 3F8K COA 0.000001261 0.565 10.625
75 1P0H COA 0.000009975 0.57581 11.6667
76 1P0H ACO 0.00001043 0.57581 11.6667
77 4AG9 COA 0.0000002926 0.52882 12.1212
78 3ZJ0 ACO 0.0000000341 0.63522 12.6214
79 3D2M COA 0.000002166 0.56588 13.3333
80 4C2X NHW 0.00008702 0.5099 14.4444
81 4NS0 PIO 0.01703 0.4075 15.0376
82 4NSQ COA 0.0000007995 0.57949 15.5556
83 2YNE NHW 0.0004317 0.50891 16.1111
84 2YNE YNE 0.0004317 0.50891 16.1111
85 2YNC YNC 0.00008144 0.50581 16.1111
86 1CM0 COA 0.0000004788 0.60525 16.6667
87 3TO7 COA 0.00001322 0.52328 18.3333
88 1GXU 2HP 0.002569 0.43472 18.6813
89 5K04 COA 0.0000000844 0.61272 18.8889
90 1YRE COA 0.0004821 0.43919 18.8889
91 5H86 BCO 0.000000671 0.58617 20.2381
92 1I1D COA 0.00000002046 0.642 21.7391
93 1I1D 16G 0.0000001385 0.62284 21.7391
94 1BO4 COA 0.0000004275 0.62544 22.619
95 1TIQ COA 0.0000000009926 0.63505 25
96 2CNT COA 0.00000007856 0.61686 25
97 4R3L COA 0.00001408 0.54466 26.5896
98 1QSM ACO 0.0000001482 0.54011 32.2368
Pocket No.: 2; Query (leader) PDB : 1N71; 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: 1n71.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1N71; Ligand: COA; Similar sites found: 6
This union binding pocket(no: 3) in the query (biounit: 1n71.bio3) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1HN4 MJI 0.01856 0.41972 None
2 4LY9 S6P 0.02322 0.4031 3.88889
3 4LY9 1YY 0.02416 0.4031 3.88889
4 2JEV NHQ 0.0002299 0.51032 4.02299
5 1OVD ORO 0.01851 0.40035 5
6 3K9U ACO 0.000000473 0.63269 36.478
Pocket No.: 4; Query (leader) PDB : 1N71; 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: 1n71.bio3) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1N71; 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: 1n71.bio3) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1N71; 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: 1n71.bio3) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 1N71; 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: 1n71.bio2) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 1N71; Ligand: COA; Similar sites found: 4
This union binding pocket(no: 8) in the query (biounit: 1n71.bio2) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3I6B KDO 0.01982 0.40746 2.22222
2 4OIV XX9 0.01664 0.40445 3.33333
3 3KDU NKS 0.02368 0.40431 8.33333
4 3PMA SCR 0.008594 0.41183 44.8276
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