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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: 211
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 AMX 0.871795 0.988235
7 30N 0.871795 0.913979
8 CAO 0.871795 0.965909
9 CMX 0.864407 0.976744
10 SCO 0.864407 0.976744
11 ACO 0.857143 0.965909
12 FCX 0.857143 0.94382
13 FAM 0.857143 0.954545
14 HAX 0.85 0.954545
15 3KK 0.842975 0.977012
16 FYN 0.842975 1
17 SOP 0.836066 0.977012
18 MCD 0.836066 0.954545
19 OXK 0.836066 0.977012
20 CA6 0.836066 0.885417
21 COK 0.836066 0.977012
22 CO6 0.829268 0.977012
23 NMX 0.829268 0.903226
24 1VU 0.829268 0.965909
25 CMC 0.829268 0.977012
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 A1S 0.816 0.977012
31 3HC 0.816 0.988372
32 IVC 0.816 0.988372
33 1HE 0.816 0.955056
34 MLC 0.816 0.977012
35 BCO 0.816 0.977012
36 COD 0.810345 0.988235
37 COO 0.809524 0.977012
38 MCA 0.809524 0.965909
39 CAA 0.809524 0.988372
40 YE1 0.809524 0.965517
41 MC4 0.80315 0.923913
42 SCA 0.80315 0.977012
43 CA8 0.796875 0.885417
44 COF 0.796875 0.955056
45 BYC 0.796875 0.977012
46 COW 0.796875 0.965909
47 3CP 0.796875 0.977012
48 IRC 0.796875 0.988372
49 1GZ 0.796875 0.965909
50 HGG 0.796875 0.977012
51 2KQ 0.796875 0.955056
52 BCA 0.790698 0.965909
53 4CA 0.790698 0.965909
54 FAQ 0.790698 0.977012
55 HXC 0.784615 0.955056
56 GRA 0.784615 0.977012
57 1CV 0.781955 0.977012
58 TGC 0.778626 0.965909
59 2NE 0.772727 0.955056
60 1CZ 0.772727 0.965909
61 CO8 0.772727 0.955056
62 S0N 0.772727 0.954545
63 CIC 0.772727 0.977012
64 DCC 0.766917 0.955056
65 UCC 0.766917 0.955056
66 0FQ 0.766917 0.977012
67 MYA 0.766917 0.955056
68 ST9 0.766917 0.955056
69 4CO 0.766917 0.965909
70 5F9 0.766917 0.955056
71 MFK 0.766917 0.955056
72 01A 0.761194 0.934066
73 0ET 0.761194 0.955056
74 WCA 0.755556 0.955056
75 CS8 0.755556 0.944444
76 UOQ 0.75 0.955056
77 NHW 0.75 0.955056
78 NHM 0.75 0.955056
79 4KX 0.75 0.944444
80 HDC 0.75 0.955056
81 MRR 0.744526 0.955056
82 MRS 0.744526 0.955056
83 HFQ 0.744526 0.955056
84 YNC 0.73913 0.965909
85 DAK 0.73913 0.944444
86 8Z2 0.733813 0.944444
87 NHQ 0.723404 0.988372
88 F8G 0.715278 0.913979
89 1HA 0.713287 0.955056
90 01K 0.708333 0.977012
91 COT 0.703448 0.977012
92 CCQ 0.695652 0.934066
93 CA3 0.693878 0.977012
94 7L1 0.692308 0.965909
95 CA5 0.671053 0.934066
96 UCA 0.666667 0.955056
97 93P 0.666667 0.965909
98 CO7 0.664234 0.977012
99 93M 0.64557 0.965909
100 OXT 0.634146 0.913979
101 5TW 0.607143 0.913979
102 4BN 0.607143 0.913979
103 PAP 0.603604 0.811765
104 JBT 0.598837 0.894737
105 BSJ 0.592814 0.944444
106 HMG 0.581081 0.943182
107 COA PLM 0.573333 0.922222
108 PLM COA 0.573333 0.922222
109 A3P 0.54955 0.8
110 PPS 0.547009 0.752688
111 ASP ASP ASP ILE CMC NH2 0.536585 0.932584
112 0WD 0.521739 0.788889
113 SFC 0.490683 0.955056
114 RFC 0.490683 0.955056
115 191 0.490196 0.865979
116 ACE SER ASP ALY THR NH2 COA 0.483333 0.932584
117 3AM 0.482143 0.788235
118 PTJ 0.48062 0.872093
119 4PS 0.477477 0.682353
120 A22 0.468254 0.813953
121 A2D 0.465517 0.802326
122 PUA 0.462585 0.820225
123 PAJ 0.460938 0.883721
124 ATR 0.459016 0.8
125 SAP 0.459016 0.806818
126 AGS 0.459016 0.806818
127 3OD 0.458015 0.825581
128 ADP 0.453782 0.823529
129 A2R 0.448819 0.813953
130 BA3 0.445378 0.802326
131 OAD 0.442748 0.825581
132 NA7 0.442748 0.858824
133 ATP 0.442623 0.823529
134 HEJ 0.442623 0.823529
135 AP5 0.441667 0.802326
136 B4P 0.441667 0.802326
137 AR6 0.439024 0.802326
138 APR 0.439024 0.802326
139 2A5 0.439024 0.847059
140 5FA 0.439024 0.823529
141 AQP 0.439024 0.823529
142 AN2 0.438017 0.813953
143 AT4 0.438017 0.816092
144 48N 0.435714 0.808989
145 M33 0.434426 0.813953
146 9X8 0.431818 0.806818
147 SRP 0.429688 0.837209
148 ANP 0.428571 0.804598
149 ADQ 0.427481 0.804598
150 YLB 0.426573 0.908046
151 YLP 0.425532 0.886364
152 5AL 0.425197 0.813953
153 7D3 0.425 0.793103
154 AD9 0.424 0.804598
155 APU 0.423611 0.786517
156 7D4 0.422764 0.793103
157 CA0 0.422764 0.804598
158 25L 0.422222 0.813953
159 ATF 0.421875 0.795455
160 F2R 0.421769 0.865169
161 NJP 0.421769 0.806818
162 A2P 0.421488 0.788235
163 A A A 0.421053 0.813953
164 8QN 0.419847 0.813953
165 PNS 0.419643 0.682353
166 ACP 0.419355 0.825581
167 NDP 0.417808 0.788889
168 ACQ 0.417323 0.825581
169 A1R 0.416667 0.882353
170 ATP A A A 0.416058 0.770115
171 A 0.415254 0.8
172 AMP 0.415254 0.8
173 1ZZ 0.414815 0.842697
174 NB8 0.414815 0.808989
175 TXA 0.414815 0.816092
176 FYA 0.414815 0.813953
177 DLL 0.413534 0.793103
178 00A 0.413534 0.758242
179 AHX 0.413534 0.829545
180 PAX 0.412903 0.793478
181 DQV 0.411348 0.813953
182 OMR 0.409722 0.853933
183 9ZD 0.409091 0.818182
184 25A 0.409091 0.802326
185 OOB 0.409091 0.793103
186 9ZA 0.409091 0.818182
187 NPW 0.408163 0.822222
188 6YZ 0.407692 0.825581
189 A A 0.407407 0.781609
190 WAQ 0.407407 0.860465
191 TAT 0.40625 0.816092
192 T99 0.40625 0.816092
193 AMO 0.406015 0.837209
194 4AD 0.406015 0.827586
195 A3R 0.406015 0.882353
196 FA5 0.405797 0.816092
197 YAP 0.405797 0.806818
198 B5Y 0.405797 0.786517
199 TXP 0.405405 0.829545
200 ABM 0.404959 0.781609
201 PRX 0.404762 0.825581
202 ME8 0.404412 0.842697
203 BIS 0.404412 0.818182
204 AFH 0.404255 0.78022
205 J7V 0.403846 0.778947
206 NAI 0.402778 0.777778
207 ODP 0.402685 0.78022
208 DAL AMP 0.401515 0.793103
209 AU1 0.4 0.804598
210 ADX 0.4 0.752688
211 SRA 0.4 0.784091
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1N71; Ligand: COA; Similar sites found with APoc: 159
This union binding pocket(no: 1) in the query (biounit: 1n71.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 2IL4 COA None
2 4XPL ACO None
3 1G6H ADP 1.16732
4 4B5P ACO 1.66667
5 6EDV COA 1.66667
6 4KOT CE3 1.85185
7 2D2F ADP 2.22222
8 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 2.22222
9 4KFU ACP 2.22222
10 3I6B KDO 2.22222
11 3NHB ADP 2.22222
12 2WPW ACO 2.65487
13 1M4I KAN 2.77778
14 1M4I COA 2.77778
15 1M4I PAP 2.77778
16 1IYK MYA 2.77778
17 5GK9 ACO 2.77778
18 4WZ6 ATP 2.77778
19 3W5J GDP 2.77778
20 2PZE ATP 2.77778
21 2W58 ADP 2.77778
22 3SXN COA 3.33333
23 2VZZ SCA 3.33333
24 3R96 ACO 3.33333
25 3R96 AMP 3.33333
26 2AWN ADP 3.33333
27 4R2I ANP 3.33333
28 1RRC ADP 3.33333
29 1T5C ADP 3.33333
30 2ZFN ACO 3.33333
31 1R0X ATP 3.33333
32 5ZXD ATP 3.33333
33 5JPH COA 3.47222
34 4RI1 ACO 3.88889
35 4UWJ MYA 3.88889
36 4UWJ 7L5 3.88889
37 2ZW5 COA 3.88889
38 2CBZ ATP 3.88889
39 2VVG ADP 3.88889
40 6G47 SIA 3.88889
41 4LY9 S6P 3.88889
42 4LY9 1YY 3.88889
43 5XFV FMN 3.88889
44 1G3M A3P 3.88889
45 1G3M PCQ 3.88889
46 5YGE GLU 4.02299
47 5YGE ACO 4.02299
48 2JEV NHQ 4.02299
49 2B4B COA 4.09357
50 2B4D COA 4.09357
51 4UA3 COA 4.44444
52 1BOB ACO 4.44444
53 2WSA MYA 4.44444
54 2WSA 646 4.44444
55 1JI0 ATP 4.44444
56 2XT3 ADP 4.44444
57 1XP8 AGS 4.44444
58 1GHE ACO 4.51977
59 3EYK EYK 4.65116
60 2Q4V ACO 4.70588
61 4U9W COA 5
62 1S7N COA 5
63 3RC3 ANP 5
64 3ITA AIC 5
65 1OVD ORO 5
66 1OVD FMN 5
67 1WWZ ACO 5.03145
68 6G96 ACO 5.11364
69 2WPX ACO 5.55556
70 4H6U ACO 5.55556
71 5N53 8NB 5.55556
72 5OFW 9TW 5.55556
73 4QC6 30N 5.58659
74 4KVX ACO 5.76923
75 1W55 GPP 6.11111
76 3LRE ADP 6.11111
77 1B0U ATP 6.11111
78 3B9Q MLI 6.11111
79 2OG2 MLI 6.11111
80 2JDC CAO 6.16438
81 2ZPA ACO 6.66667
82 1KUV CA5 6.66667
83 4AVB ACO 6.66667
84 4PPF FLC 6.66667
85 3W5N RAM 6.66667
86 4U00 ADP 6.66667
87 2H88 TEO 6.66667
88 4LOC OXM 6.66667
89 5XXS COA 6.81818
90 5HGZ ACO 7.22222
91 5HH0 COA 7.22222
92 3TE4 ACO 7.22222
93 5YV5 ADP 7.22222
94 2KIN ADP 7.22222
95 1YQT ADP 7.22222
96 2FT0 ACO 7.22222
97 1CJW COT 7.22892
98 5TVJ COA 7.77778
99 5TVJ 7LF 7.77778
100 5KTC FUH 7.77778
101 5KTC COA 7.77778
102 2X7I CIT 7.77778
103 1OFD FMN 7.77778
104 1OFD AKG 7.77778
105 1PUA COA 7.97546
106 1QSR ACO 8.02469
107 1Q2D COA 8.02469
108 1QSN COA 8.02469
109 1Q2C COA 8.02469
110 3WR7 COA 8.23529
111 6BA2 7KM 8.33333
112 1JJ7 ADP 8.33333
113 5OSW DIU 8.33333
114 5FVJ ACO 8.43373
115 4QM7 GTP 8.77193
116 4PSW COA 8.88889
117 1IID NHM 8.88889
118 1XX6 ADP 9.44444
119 5W8E SXZ 10.5556
120 5W8E ADE 10.5556
121 6C0B MLI 10.5556
122 3F8K COA 10.625
123 5LS7 ACO 10.7843
124 1P0H ACO 11.6667
125 1P0H COA 11.6667
126 4AG9 COA 12.1212
127 3ZJ0 ACO 12.6214
128 3D2M COA 13.3333
129 4R57 ACO 14.2045
130 4C2X NHW 14.4444
131 5MU6 KFK 15
132 5MU6 MYA 15
133 4NS0 PIO 15.0376
134 4NSQ COA 15.5556
135 4CRZ ACO 16.1111
136 2YNE YNE 16.1111
137 2YNE NHW 16.1111
138 2YNC YNC 16.1111
139 1CM0 COA 16.6667
140 3H4S ADP 17.7778
141 1XPJ TLA 18.254
142 3TO7 COA 18.3333
143 1GXU 2HP 18.6813
144 5K04 COA 18.8889
145 1YRE COA 18.8889
146 5TSH ADP 19.4444
147 5KF9 ACO 20
148 5KF9 NAG 20
149 5KF9 COA 20
150 5H86 BCO 20.2381
151 2Y65 ADP 21.6667
152 1I1D 16G 21.7391
153 1I1D COA 21.7391
154 1BO4 COA 22.619
155 1TIQ COA 25
156 2CNT COA 25
157 4R3L COA 26.5896
158 1QSM ACO 32.2368
159 3K9U ACO 36.478
Pocket No.: 2; Query (leader) PDB : 1N71; Ligand: COA; Similar sites found with APoc: 17
This union binding pocket(no: 2) in the query (biounit: 1n71.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 3KPE TM3 None
2 3B5J 12D 3.33333
3 3CZ7 ACO 3.33333
4 5UIV ADP 3.88889
5 2GKS ADP 4.44444
6 3COB ADP 6.11111
7 5M90 JIF 7.77778
8 5WL1 CUY 8.08081
9 5WL1 D3D 8.08081
10 3KDU NKS 8.33333
11 1D1G MTX 8.33333
12 2W9S TOP 8.69565
13 5W6Y TRP 9.44444
14 5NCB JZ3 10
15 1RQH PYR 15
16 6A20 ADP 30
17 3PMA SCR 44.8276
Pocket No.: 3; Query (leader) PDB : 1N71; Ligand: COA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1n71.bio3) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1N71; Ligand: COA; Similar sites found with APoc: 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 Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1N71; Ligand: COA; Similar sites found with APoc: 7
This union binding pocket(no: 5) in the query (biounit: 1n71.bio3) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 2CDN ADP 3.33333
2 4OIV XX9 3.33333
3 3EC1 GDP 5
4 2V7T SAH 6.11111
5 1GY8 NAD 9.44444
6 5IN3 G1P 10.5556
7 3VSV XYP 31.6667
Pocket No.: 6; Query (leader) PDB : 1N71; Ligand: COA; Similar sites found with APoc: 1
This union binding pocket(no: 6) in the query (biounit: 1n71.bio3) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 4YJ1 ADP 4.44444
Pocket No.: 7; Query (leader) PDB : 1N71; Ligand: COA; Similar sites found with APoc: 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 Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 1N71; Ligand: COA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 1n71.bio2) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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