Receptor
PDB id Resolution Class Description Source Keywords
4QC6 1.3 Å EC: 2.3.1.-_2.7.1.- CRYSTAL STRUCTURE OF AMINOGLYCOSIDE 6'-ACETYLTRANSFERASE-IE STAPHYLOCOCCUS WARNERI ANTIBIOTIC RESISTANCE GNAT FAMILY ACETYLTRANSFERASE ACETYLCOENZYME-A AMINOGLYCOSIDE TRANSFERASE TRANSFERASE-ANTIBIOTIC COMPLEX
Ref.: STRUCTURE OF THE BIFUNCTIONAL AMINOGLYCOSIDE-RESIST ENZYME AAC(6')-IE-APH(2'')-IA REVEALED BY CRYSTALLO AND SMALL-ANGLE X-RAY SCATTERING ANALYSIS. ACTA CRYSTALLOGR.,SECT.D V. 70 2754 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMT B:203;
B:204;
A:204;
B:205;
A:203;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
46.025 C H2 O2 C(=O)...
30N B:202;
A:202;
Valid;
Valid;
none;
none;
submit data
799.533 C21 H36 N7 O18 P3 S CC(C)...
KAN A:201;
B:201;
Valid;
Valid;
none;
none;
submit data
484.499 C18 H36 N4 O11 C1[C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4QC6 1.3 Å EC: 2.3.1.-_2.7.1.- CRYSTAL STRUCTURE OF AMINOGLYCOSIDE 6'-ACETYLTRANSFERASE-IE STAPHYLOCOCCUS WARNERI ANTIBIOTIC RESISTANCE GNAT FAMILY ACETYLTRANSFERASE ACETYLCOENZYME-A AMINOGLYCOSIDE TRANSFERASE TRANSFERASE-ANTIBIOTIC COMPLEX
Ref.: STRUCTURE OF THE BIFUNCTIONAL AMINOGLYCOSIDE-RESIST ENZYME AAC(6')-IE-APH(2'')-IA REVEALED BY CRYSTALLO AND SMALL-ANGLE X-RAY SCATTERING ANALYSIS. ACTA CRYSTALLOGR.,SECT.D V. 70 2754 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4QC6 - 30N C21 H36 N7 O18 P3 S CC(C)(COP(....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 275 families.
1 4QC6 - 30N C21 H36 N7 O18 P3 S CC(C)(COP(....
2 6BFH - KAN C18 H36 N4 O11 C1[C@H]([C....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 212 families.
1 4QC6 - 30N C21 H36 N7 O18 P3 S CC(C)(COP(....
2 6BFH - KAN C18 H36 N4 O11 C1[C@H]([C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 30N; Similar ligands found: 205
No: Ligand ECFP6 Tc MDL keys Tc
1 30N 1 1
2 COA 0.871795 0.913979
3 0T1 0.871795 0.893617
4 DCA 0.87069 0.873684
5 CAO 0.865546 0.946237
6 COS 0.865546 0.914894
7 ETB 0.854701 0.84375
8 ACO 0.85124 0.885417
9 AMX 0.85 0.903226
10 HAX 0.844262 0.875
11 SCO 0.842975 0.893617
12 CMX 0.842975 0.893617
13 FYN 0.837398 0.913979
14 3KK 0.837398 0.894737
15 FCX 0.836066 0.865979
16 FAM 0.836066 0.875
17 SOP 0.830645 0.894737
18 COK 0.830645 0.914894
19 OXK 0.830645 0.894737
20 MCD 0.830645 0.875
21 1VU 0.824 0.885417
22 CMC 0.824 0.894737
23 CO6 0.824 0.894737
24 2MC 0.81746 0.858586
25 SCD 0.81746 0.893617
26 CA6 0.816 0.948454
27 YZS 0.816 0.96875
28 KGP 0.816 0.96875
29 MC4 0.8125 0.85
30 SCA 0.8125 0.894737
31 IVC 0.811024 0.904255
32 MLC 0.811024 0.894737
33 BCO 0.811024 0.894737
34 3HC 0.811024 0.904255
35 1HE 0.811024 0.876289
36 A1S 0.811024 0.894737
37 NMX 0.809524 0.831683
38 COF 0.806202 0.876289
39 MCA 0.804688 0.885417
40 CAA 0.804688 0.904255
41 COO 0.804688 0.894737
42 YE1 0.804688 0.884211
43 CAJ 0.80315 0.875
44 4CA 0.8 0.885417
45 YXR 0.79845 0.96875
46 YXS 0.79845 0.96875
47 2CP 0.79845 0.885417
48 KGJ 0.796875 0.823529
49 BYC 0.792308 0.894737
50 IRC 0.792308 0.904255
51 3CP 0.792308 0.894737
52 COW 0.792308 0.885417
53 KFV 0.792308 0.825243
54 1GZ 0.792308 0.885417
55 2KQ 0.792308 0.876289
56 HGG 0.792308 0.894737
57 SO5 0.790698 0.958763
58 LCV 0.790698 0.958763
59 BCA 0.78626 0.885417
60 FAQ 0.78626 0.894737
61 GRA 0.780303 0.894737
62 HXC 0.780303 0.876289
63 CA8 0.778626 0.948454
64 KGA 0.778626 0.815534
65 TGC 0.774436 0.885417
66 CIC 0.768657 0.894737
67 2NE 0.768657 0.876289
68 1CZ 0.768657 0.905263
69 CO8 0.768657 0.876289
70 DCC 0.762963 0.876289
71 ST9 0.762963 0.876289
72 5F9 0.762963 0.876289
73 MFK 0.762963 0.876289
74 4CO 0.762963 0.885417
75 0FQ 0.762963 0.894737
76 MYA 0.762963 0.876289
77 UCC 0.762963 0.876289
78 UOQ 0.759124 0.876289
79 NHW 0.759124 0.876289
80 NHM 0.759124 0.876289
81 0ET 0.757353 0.876289
82 01A 0.757353 0.858586
83 S0N 0.755556 0.875
84 1CV 0.751825 0.894737
85 CS8 0.751825 0.867347
86 WCA 0.751825 0.876289
87 DAK 0.748201 0.867347
88 HDC 0.746377 0.876289
89 4KX 0.746377 0.867347
90 HFQ 0.741007 0.876289
91 MRS 0.741007 0.876289
92 MRR 0.741007 0.876289
93 YNC 0.735714 0.885417
94 J5H 0.735714 0.894737
95 8Z2 0.730496 0.867347
96 NHQ 0.72028 0.904255
97 F8G 0.712329 0.841584
98 1HA 0.710345 0.876289
99 01K 0.705479 0.894737
100 CCQ 0.705036 0.858586
101 COD 0.704 0.903226
102 COT 0.70068 0.894737
103 CA3 0.691275 0.894737
104 7L1 0.689394 0.885417
105 CA5 0.668831 0.858586
106 93P 0.664516 0.885417
107 UCA 0.664516 0.876289
108 CO7 0.66187 0.894737
109 COA FLC 0.654135 0.882979
110 N9V 0.645833 0.846939
111 93M 0.64375 0.885417
112 OXT 0.613095 0.841584
113 5TW 0.605882 0.841584
114 4BN 0.605882 0.841584
115 HMG 0.601351 0.864583
116 BSJ 0.591716 0.867347
117 JBT 0.588571 0.825243
118 PAP 0.587719 0.741935
119 PLM COA 0.582781 0.846939
120 COA PLM 0.582781 0.846939
121 ASP ASP ASP ILE CMC NH2 0.564417 0.85567
122 A3P 0.535088 0.731183
123 PPS 0.533333 0.819149
124 0WD 0.510638 0.72449
125 ACE SER ASP ALY THR NH2 COA 0.50838 0.85567
126 SFC 0.490798 0.876289
127 RFC 0.490798 0.876289
128 191 0.490323 0.8
129 PTJ 0.469697 0.797872
130 3AM 0.469565 0.72043
131 3OD 0.458647 0.755319
132 A22 0.457364 0.744681
133 A2D 0.453782 0.734043
134 PUA 0.453333 0.752577
135 PAJ 0.450382 0.808511
136 HQG 0.449612 0.744681
137 A2R 0.449612 0.744681
138 SAP 0.448 0.776596
139 AGS 0.448 0.776596
140 ATR 0.448 0.731183
141 OAD 0.443609 0.755319
142 ADP 0.442623 0.752688
143 9BG 0.442177 0.72449
144 AR6 0.44 0.734043
145 APR 0.44 0.734043
146 8LE 0.4375 0.776596
147 BA3 0.434426 0.734043
148 9X8 0.432836 0.757895
149 NA7 0.432836 0.784946
150 HEJ 0.432 0.752688
151 ATP 0.432 0.752688
152 AP5 0.430894 0.734043
153 B4P 0.430894 0.734043
154 SRP 0.430769 0.765957
155 5FA 0.428571 0.752688
156 2A5 0.428571 0.774194
157 AQP 0.428571 0.752688
158 AN2 0.427419 0.744681
159 48N 0.426573 0.742268
160 8LQ 0.424242 0.765957
161 M33 0.424 0.744681
162 ATF 0.423077 0.729167
163 ANP 0.418605 0.736842
164 ADQ 0.41791 0.736842
165 YLB 0.417808 0.831579
166 YLP 0.416667 0.8125
167 NB8 0.416058 0.742268
168 AT4 0.416 0.765957
169 5AL 0.415385 0.744681
170 APU 0.414966 0.721649
171 AHX 0.414815 0.760417
172 7D3 0.414634 0.726316
173 AD9 0.414062 0.736842
174 NJP 0.413333 0.739583
175 F2R 0.413333 0.793814
176 25L 0.413043 0.744681
177 CA0 0.412698 0.736842
178 7D4 0.412698 0.726316
179 A A A 0.411765 0.744681
180 A2P 0.41129 0.72043
181 OMR 0.410959 0.783505
182 8QN 0.410448 0.744681
183 ACP 0.409449 0.755319
184 KG4 0.409449 0.736842
185 NDP 0.409396 0.72449
186 8LH 0.409091 0.765957
187 ACQ 0.407692 0.755319
188 ATP A 0.407143 0.705263
189 ATP A A A 0.407143 0.705263
190 ME8 0.405797 0.773196
191 FYA 0.405797 0.744681
192 1ZZ 0.405797 0.773196
193 BIS 0.405797 0.75
194 TXA 0.405797 0.747368
195 PAX 0.405063 0.73
196 AMP 0.404959 0.731183
197 A 0.404959 0.731183
198 00A 0.404412 0.69697
199 DLL 0.404412 0.726316
200 DQV 0.402778 0.744681
201 9ZA 0.4 0.75
202 9ZD 0.4 0.75
203 OOB 0.4 0.726316
204 NPW 0.4 0.755102
205 25A 0.4 0.734043
Ligand no: 2; Ligand: KAN; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 KAN 1 1
2 9CS 0.75 1
3 TOY 0.661765 0.957447
4 KNC 0.661538 0.978261
5 AKN 0.607143 0.901961
6 7QM 0.519481 0.958333
7 RIO 0.460526 0.958333
8 7XP 0.417722 0.978261
9 XXX 0.416667 0.913043
10 84G 0.40404 0.849057
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4QC6; Ligand: KAN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4qc6.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4QC6; Ligand: 30N; Similar sites found with APoc: 2
This union binding pocket(no: 2) in the query (biounit: 4qc6.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 1V0C ACO 44.1341
2 1V0C KNC 44.1341
Pocket No.: 3; Query (leader) PDB : 4QC6; Ligand: KAN; 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: 4qc6.bio2) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4QC6; Ligand: 30N; Similar sites found with APoc: 2
This union binding pocket(no: 4) in the query (biounit: 4qc6.bio2) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 1V0C KNC 44.1341
2 1V0C ACO 44.1341
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