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 237 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 187 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: 186
No: Ligand ECFP6 Tc MDL keys Tc
1 30N 1 1
2 0T1 0.871795 0.893617
3 COA 0.871795 0.913979
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 OXK 0.830645 0.894737
18 SOP 0.830645 0.894737
19 COK 0.830645 0.914894
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 SCD 0.81746 0.893617
25 2MC 0.81746 0.858586
26 CA6 0.816 0.948454
27 MC4 0.8125 0.85
28 SCA 0.8125 0.894737
29 A1S 0.811024 0.894737
30 3HC 0.811024 0.904255
31 1HE 0.811024 0.876289
32 IVC 0.811024 0.904255
33 BCO 0.811024 0.894737
34 MLC 0.811024 0.894737
35 NMX 0.809524 0.831683
36 COF 0.806202 0.876289
37 CAA 0.804688 0.904255
38 YE1 0.804688 0.884211
39 MCA 0.804688 0.885417
40 COO 0.804688 0.894737
41 CAJ 0.80315 0.875
42 4CA 0.8 0.885417
43 2CP 0.79845 0.885417
44 BYC 0.792308 0.894737
45 IRC 0.792308 0.904255
46 HGG 0.792308 0.894737
47 3CP 0.792308 0.894737
48 COW 0.792308 0.885417
49 2KQ 0.792308 0.876289
50 1GZ 0.792308 0.885417
51 BCA 0.78626 0.885417
52 FAQ 0.78626 0.894737
53 HXC 0.780303 0.876289
54 GRA 0.780303 0.894737
55 CA8 0.778626 0.948454
56 TGC 0.774436 0.885417
57 CO8 0.768657 0.876289
58 1CZ 0.768657 0.905263
59 CIC 0.768657 0.894737
60 2NE 0.768657 0.876289
61 DCC 0.762963 0.876289
62 ST9 0.762963 0.876289
63 5F9 0.762963 0.876289
64 MFK 0.762963 0.876289
65 0FQ 0.762963 0.894737
66 UCC 0.762963 0.876289
67 MYA 0.762963 0.876289
68 4CO 0.762963 0.885417
69 NHW 0.759124 0.876289
70 UOQ 0.759124 0.876289
71 NHM 0.759124 0.876289
72 0ET 0.757353 0.876289
73 01A 0.757353 0.858586
74 S0N 0.755556 0.875
75 1CV 0.751825 0.894737
76 CS8 0.751825 0.867347
77 WCA 0.751825 0.876289
78 DAK 0.748201 0.867347
79 4KX 0.746377 0.867347
80 HDC 0.746377 0.876289
81 HFQ 0.741007 0.876289
82 MRR 0.741007 0.876289
83 MRS 0.741007 0.876289
84 YNC 0.735714 0.885417
85 8Z2 0.730496 0.867347
86 NHQ 0.72028 0.904255
87 F8G 0.712329 0.841584
88 1HA 0.710345 0.876289
89 01K 0.705479 0.894737
90 CCQ 0.705036 0.858586
91 COD 0.704 0.903226
92 COT 0.70068 0.894737
93 CA3 0.691275 0.894737
94 7L1 0.689394 0.885417
95 CA5 0.668831 0.858586
96 UCA 0.664516 0.876289
97 93P 0.664516 0.885417
98 CO7 0.66187 0.894737
99 93M 0.64375 0.885417
100 OXT 0.613095 0.841584
101 5TW 0.605882 0.841584
102 4BN 0.605882 0.841584
103 HMG 0.601351 0.864583
104 BSJ 0.591716 0.867347
105 JBT 0.588571 0.825243
106 PAP 0.587719 0.741935
107 PLM COA 0.582781 0.846939
108 COA PLM 0.582781 0.846939
109 ASP ASP ASP ILE CMC NH2 0.564417 0.85567
110 A3P 0.535088 0.731183
111 PPS 0.533333 0.819149
112 0WD 0.510638 0.72449
113 ACE SER ASP ALY THR NH2 COA 0.50838 0.85567
114 SFC 0.490798 0.876289
115 RFC 0.490798 0.876289
116 191 0.490323 0.8
117 PTJ 0.469697 0.797872
118 3AM 0.469565 0.72043
119 3OD 0.458647 0.755319
120 A22 0.457364 0.744681
121 A2D 0.453782 0.734043
122 PUA 0.453333 0.752577
123 PAJ 0.450382 0.808511
124 A2R 0.449612 0.744681
125 SAP 0.448 0.776596
126 AGS 0.448 0.776596
127 ATR 0.448 0.731183
128 OAD 0.443609 0.755319
129 ADP 0.442623 0.752688
130 APR 0.44 0.734043
131 AR6 0.44 0.734043
132 BA3 0.434426 0.734043
133 NA7 0.432836 0.784946
134 9X8 0.432836 0.757895
135 ATP 0.432 0.752688
136 HEJ 0.432 0.752688
137 B4P 0.430894 0.734043
138 AP5 0.430894 0.734043
139 SRP 0.430769 0.765957
140 5FA 0.428571 0.752688
141 2A5 0.428571 0.774194
142 AQP 0.428571 0.752688
143 AN2 0.427419 0.744681
144 48N 0.426573 0.742268
145 M33 0.424 0.744681
146 ATF 0.423077 0.729167
147 ANP 0.418605 0.736842
148 ADQ 0.41791 0.736842
149 YLB 0.417808 0.831579
150 YLP 0.416667 0.8125
151 NB8 0.416058 0.742268
152 AT4 0.416 0.765957
153 5AL 0.415385 0.744681
154 APU 0.414966 0.721649
155 AHX 0.414815 0.760417
156 7D3 0.414634 0.726316
157 AD9 0.414062 0.736842
158 NJP 0.413333 0.739583
159 F2R 0.413333 0.793814
160 25L 0.413043 0.744681
161 7D4 0.412698 0.726316
162 CA0 0.412698 0.736842
163 A A A 0.411765 0.744681
164 A2P 0.41129 0.72043
165 OMR 0.410959 0.783505
166 8QN 0.410448 0.744681
167 ACP 0.409449 0.755319
168 NDP 0.409396 0.72449
169 ACQ 0.407692 0.755319
170 ATP A A A 0.407143 0.705263
171 1ZZ 0.405797 0.773196
172 FYA 0.405797 0.744681
173 ME8 0.405797 0.773196
174 BIS 0.405797 0.75
175 TXA 0.405797 0.747368
176 PAX 0.405063 0.73
177 AMP 0.404959 0.731183
178 A 0.404959 0.731183
179 DLL 0.404412 0.726316
180 00A 0.404412 0.69697
181 DQV 0.402778 0.744681
182 NPW 0.4 0.755102
183 9ZD 0.4 0.75
184 25A 0.4 0.734043
185 OOB 0.4 0.726316
186 9ZA 0.4 0.75
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 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: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4qc6.bio2) has 24 residues
No: Leader PDB Ligand Sequence Similarity
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