Receptor
PDB id Resolution Class Description Source Keywords
4QC6 1.3 Å EC: 2.3.1.- 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.- 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 39 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 277 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 (2D)
Ligand no: 1; Ligand: 30N; Similar ligands found: 217
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 COS 0.865546 0.914894
6 CAO 0.865546 0.946237
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 CMX 0.842975 0.893617
12 SCO 0.842975 0.893617
13 3KK 0.837398 0.894737
14 FYN 0.837398 0.913979
15 FCX 0.836066 0.865979
16 FAM 0.836066 0.875
17 MCD 0.830645 0.875
18 SOP 0.830645 0.894737
19 COK 0.830645 0.914894
20 OXK 0.830645 0.894737
21 CO6 0.824 0.894737
22 1VU 0.824 0.885417
23 CMC 0.824 0.894737
24 SCD 0.81746 0.893617
25 2MC 0.81746 0.858586
26 KGP 0.816 0.96875
27 CA6 0.816 0.948454
28 YZS 0.816 0.96875
29 SCA 0.8125 0.894737
30 MC4 0.8125 0.85
31 IVC 0.811024 0.904255
32 3HC 0.811024 0.904255
33 MLC 0.811024 0.894737
34 BCO 0.811024 0.894737
35 A1S 0.811024 0.894737
36 1HE 0.811024 0.876289
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 YE1 0.804688 0.884211
42 COO 0.804688 0.894737
43 CAJ 0.80315 0.875
44 4CA 0.8 0.885417
45 2CP 0.79845 0.885417
46 YXS 0.79845 0.96875
47 YXR 0.79845 0.96875
48 KGJ 0.796875 0.823529
49 IRC 0.792308 0.904255
50 BYC 0.792308 0.894737
51 COW 0.792308 0.885417
52 2KQ 0.792308 0.876289
53 3CP 0.792308 0.894737
54 HGG 0.792308 0.894737
55 KFV 0.792308 0.825243
56 1GZ 0.792308 0.885417
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 KGA 0.778626 0.815534
64 CA8 0.778626 0.948454
65 TGC 0.774436 0.885417
66 1CZ 0.768657 0.905263
67 CIC 0.768657 0.894737
68 CO8 0.768657 0.876289
69 2NE 0.768657 0.876289
70 MFK 0.762963 0.876289
71 DCC 0.762963 0.876289
72 MYA 0.762963 0.876289
73 4CO 0.762963 0.885417
74 UCC 0.762963 0.876289
75 5F9 0.762963 0.876289
76 ST9 0.762963 0.876289
77 0FQ 0.762963 0.894737
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 CS8 0.751825 0.867347
85 WCA 0.751825 0.876289
86 1CV 0.751825 0.894737
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 J5H 0.735714 0.894737
94 YNC 0.735714 0.885417
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 RMW 0.668831 0.876289
107 93P 0.664516 0.885417
108 UCA 0.664516 0.876289
109 CO7 0.66187 0.894737
110 COA FLC 0.654135 0.882979
111 N9V 0.645833 0.846939
112 93M 0.64375 0.885417
113 BUA COA 0.615385 0.864583
114 OXT 0.613095 0.841584
115 5TW 0.605882 0.841584
116 4BN 0.605882 0.841584
117 HMG 0.601351 0.864583
118 6NA COA 0.594595 0.846939
119 BSJ 0.591716 0.867347
120 JBT 0.588571 0.825243
121 PAP 0.587719 0.741935
122 EO3 COA 0.582781 0.846939
123 X90 COA 0.582781 0.846939
124 DKA COA 0.582781 0.846939
125 PLM COA 0.582781 0.846939
126 DAO COA 0.582781 0.846939
127 DCR COA 0.582781 0.846939
128 MYR COA 0.582781 0.846939
129 ASP ASP ASP ILE NH2 CMC 0.564417 0.85567
130 A3P 0.535088 0.731183
131 PPS 0.533333 0.819149
132 0WD 0.510638 0.72449
133 ACE SER ASP ALY THR NH2 COA 0.50838 0.85567
134 MET VAL ASN ALA CMC 0.497207 0.85567
135 SFC 0.490798 0.876289
136 RFC 0.490798 0.876289
137 5AD NJS 0.485207 0.84
138 PTJ 0.469697 0.797872
139 3AM 0.469565 0.72043
140 ACE MET LEU GLY PRO NH2 COA 0.463542 0.85567
141 3OD 0.458647 0.755319
142 A22 0.457364 0.744681
143 A2D 0.453782 0.734043
144 PUA 0.453333 0.752577
145 PAJ 0.450382 0.808511
146 A2R 0.449612 0.744681
147 HQG 0.449612 0.744681
148 ATR 0.448 0.731183
149 AGS 0.448 0.776596
150 OAD 0.443609 0.755319
151 ADP 0.442623 0.752688
152 9BG 0.442177 0.72449
153 AR6 0.44 0.734043
154 APR 0.44 0.734043
155 UBG 0.439759 0.77551
156 8LE 0.4375 0.776596
157 BA3 0.434426 0.734043
158 9X8 0.432836 0.757895
159 NA7 0.432836 0.784946
160 ATP 0.432 0.752688
161 HEJ 0.432 0.752688
162 AP5 0.430894 0.734043
163 B4P 0.430894 0.734043
164 SRP 0.430769 0.765957
165 5FA 0.428571 0.752688
166 2A5 0.428571 0.774194
167 AQP 0.428571 0.752688
168 AN2 0.427419 0.744681
169 48N 0.426573 0.742268
170 JNT 0.425373 0.774194
171 8LQ 0.424242 0.765957
172 QA7 0.424242 0.776596
173 M33 0.424 0.744681
174 ATF 0.423077 0.729167
175 ANP 0.418605 0.736842
176 ADQ 0.41791 0.736842
177 YLB 0.417808 0.831579
178 YLP 0.416667 0.8125
179 NB8 0.416058 0.742268
180 AT4 0.416 0.765957
181 5AL 0.415385 0.744681
182 APU 0.414966 0.721649
183 AHX 0.414815 0.760417
184 7D3 0.414634 0.726316
185 AD9 0.414062 0.736842
186 NJP 0.413333 0.739583
187 F2R 0.413333 0.793814
188 25L 0.413043 0.744681
189 CA0 0.412698 0.736842
190 7D4 0.412698 0.726316
191 A2P 0.41129 0.72043
192 OMR 0.410959 0.783505
193 8QN 0.410448 0.744681
194 ACP 0.409449 0.755319
195 KG4 0.409449 0.736842
196 NDP 0.409396 0.72449
197 8LH 0.409091 0.765957
198 ACQ 0.407692 0.755319
199 ATP A A A 0.407143 0.705263
200 ATP A 0.407143 0.705263
201 KMQ 0.407143 0.729167
202 FYA 0.405797 0.744681
203 ME8 0.405797 0.773196
204 BIS 0.405797 0.75
205 1ZZ 0.405797 0.773196
206 TXA 0.405797 0.747368
207 PAX 0.405063 0.73
208 A 0.404959 0.731183
209 AMP 0.404959 0.731183
210 DLL 0.404412 0.726316
211 00A 0.404412 0.69697
212 DQV 0.402778 0.744681
213 25A 0.4 0.734043
214 OOB 0.4 0.726316
215 NPW 0.4 0.755102
216 9ZD 0.4 0.75
217 9ZA 0.4 0.75
Ligand no: 2; Ligand: KAN; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 KAN 1 1
2 CJX 0.807018 1
3 9CS 0.75 1
4 CK0 0.681818 1
5 TOY 0.661765 0.957447
6 KNC 0.661538 0.978261
7 AKN 0.607143 0.901961
8 7QM 0.519481 0.958333
9 RIO 0.460526 0.958333
10 7XP 0.417722 0.978261
11 XXX 0.416667 0.913043
12 84G 0.40404 0.849057
Similar Ligands (3D)
Ligand no: 1; Ligand: 30N; Similar ligands found: 0
No: Ligand Similarity coefficient
Ligand no: 2; Ligand: KAN; Similar ligands found: 5
No: Ligand Similarity coefficient
1 827 0.9356
2 GET 0.9237
3 LLL 0.9113
4 51G 0.8993
5 SIS 0.8958
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 KNC 44.1341
2 1V0C ACO 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 ACO 44.1341
2 1V0C KNC 44.1341
APoc FAQ
Feedback