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 (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(....
50% Homology Family (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(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 30N; Similar ligands found: 177
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 3KK 0.837398 0.894737
14 FYN 0.837398 0.913979
15 FAM 0.836066 0.875
16 FCX 0.836066 0.865979
17 COK 0.830645 0.914894
18 SOP 0.830645 0.894737
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 SCA 0.8125 0.894737
28 MC4 0.8125 0.85
29 MLC 0.811024 0.894737
30 IVC 0.811024 0.904255
31 1HE 0.811024 0.876289
32 BCO 0.811024 0.894737
33 A1S 0.811024 0.894737
34 3HC 0.811024 0.904255
35 NMX 0.809524 0.831683
36 COF 0.806202 0.876289
37 YE1 0.804688 0.884211
38 MCA 0.804688 0.885417
39 CAA 0.804688 0.904255
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 HGG 0.792308 0.894737
46 IRC 0.792308 0.904255
47 2KQ 0.792308 0.876289
48 COW 0.792308 0.885417
49 1GZ 0.792308 0.885417
50 3CP 0.792308 0.894737
51 BCA 0.78626 0.885417
52 FAQ 0.78626 0.894737
53 GRA 0.780303 0.894737
54 HXC 0.780303 0.876289
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 2NE 0.768657 0.876289
60 CIC 0.768657 0.894737
61 DCC 0.762963 0.876289
62 MYA 0.762963 0.876289
63 UCC 0.762963 0.876289
64 MFK 0.762963 0.876289
65 ST9 0.762963 0.876289
66 5F9 0.762963 0.876289
67 4CO 0.762963 0.885417
68 0FQ 0.762963 0.894737
69 NHM 0.759124 0.876289
70 UOQ 0.759124 0.876289
71 NHW 0.759124 0.876289
72 01A 0.757353 0.858586
73 0ET 0.757353 0.876289
74 S0N 0.755556 0.875
75 CS8 0.751825 0.867347
76 WCA 0.751825 0.876289
77 1CV 0.751825 0.894737
78 DAK 0.748201 0.867347
79 HDC 0.746377 0.876289
80 4KX 0.746377 0.867347
81 MRS 0.741007 0.876289
82 HFQ 0.741007 0.876289
83 MRR 0.741007 0.876289
84 YNC 0.735714 0.885417
85 8Z2 0.730496 0.867347
86 NHQ 0.72028 0.904255
87 1HA 0.710345 0.876289
88 01K 0.705479 0.894737
89 CCQ 0.705036 0.858586
90 COD 0.704 0.903226
91 COT 0.70068 0.894737
92 CA3 0.691275 0.894737
93 CA5 0.668831 0.858586
94 93P 0.664516 0.885417
95 UCA 0.664516 0.876289
96 CO7 0.66187 0.894737
97 93M 0.64375 0.885417
98 OXT 0.613095 0.841584
99 5TW 0.605882 0.841584
100 4BN 0.605882 0.841584
101 HMG 0.601351 0.864583
102 BSJ 0.591716 0.867347
103 JBT 0.588571 0.825243
104 PAP 0.587719 0.741935
105 COA PLM 0.582781 0.846939
106 PLM COA 0.582781 0.846939
107 COA MYR 0.582781 0.846939
108 A3P 0.535088 0.731183
109 PPS 0.533333 0.819149
110 0WD 0.510638 0.72449
111 ACE SER ASP ALY THR NH2 COA 0.502732 0.85567
112 RFC 0.490798 0.876289
113 SFC 0.490798 0.876289
114 191 0.490323 0.8
115 PTJ 0.469697 0.797872
116 3AM 0.469565 0.72043
117 3OD 0.458647 0.755319
118 A22 0.457364 0.744681
119 A2D 0.453782 0.734043
120 PUA 0.453333 0.752577
121 PAJ 0.450382 0.808511
122 A2R 0.449612 0.744681
123 AGS 0.448 0.776596
124 ATR 0.448 0.731183
125 SAP 0.448 0.776596
126 OAD 0.443609 0.755319
127 ADP 0.442623 0.752688
128 AR6 0.44 0.734043
129 APR 0.44 0.734043
130 BA3 0.434426 0.734043
131 NA7 0.432836 0.784946
132 ATP 0.432 0.752688
133 AP5 0.430894 0.734043
134 B4P 0.430894 0.734043
135 SRP 0.430769 0.765957
136 AQP 0.428571 0.752688
137 5FA 0.428571 0.752688
138 2A5 0.428571 0.774194
139 AN2 0.427419 0.744681
140 48N 0.426573 0.742268
141 M33 0.424 0.744681
142 ATF 0.423077 0.729167
143 ANP 0.418605 0.736842
144 ADQ 0.41791 0.736842
145 YLB 0.417808 0.831579
146 YLP 0.416667 0.8125
147 NB8 0.416058 0.742268
148 5AL 0.415385 0.744681
149 APU 0.414966 0.721649
150 AHX 0.414815 0.760417
151 7D3 0.414634 0.726316
152 AD9 0.414062 0.736842
153 NJP 0.413333 0.739583
154 25L 0.413043 0.744681
155 CA0 0.412698 0.736842
156 7D4 0.412698 0.726316
157 A A A 0.411765 0.744681
158 A2P 0.41129 0.72043
159 OMR 0.410959 0.783505
160 8QN 0.410448 0.744681
161 ACP 0.409449 0.755319
162 NDP 0.409396 0.72449
163 ACQ 0.407692 0.755319
164 ATP A A A 0.407143 0.705263
165 FYA 0.405797 0.744681
166 TXA 0.405797 0.747368
167 ME8 0.405797 0.773196
168 1ZZ 0.405797 0.773196
169 BIS 0.405797 0.75
170 PAX 0.405063 0.73
171 A 0.404959 0.731183
172 AMP 0.404959 0.731183
173 00A 0.404412 0.69697
174 DLL 0.404412 0.726316
175 NPW 0.4 0.755102
176 OOB 0.4 0.726316
177 25A 0.4 0.734043
Ligand no: 2; Ligand: KAN; Similar ligands found: 5
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 RIO 0.460526 0.958333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4QC6; Ligand: KAN; Similar sites found: 4
This union binding pocket(no: 1) in the query (biounit: 4qc6.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3ZNN 4WL 0.02415 0.42954 6.70391
2 3ZNN FAD 0.02415 0.42954 6.70391
3 3R96 AMP 0.04083 0.40325 21.229
4 3R96 ACO 0.04083 0.40325 21.229
Pocket No.: 2; Query (leader) PDB : 4QC6; Ligand: 30N; Similar sites found: 101
This union binding pocket(no: 2) in the query (biounit: 4qc6.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1YRE COA 0.000000205 0.5499 None
2 1GHE ACO 0.00001028 0.51488 None
3 5JPH COA 0.00004724 0.47476 None
4 2FT0 ACO 0.00002559 0.46379 None
5 4AG9 COA 0.0003377 0.4079 None
6 2ZW5 COA 0.0000001197 0.59206 2.23464
7 1IYK MYA 0.0009381 0.44498 2.23464
8 4KVX ACO 0.0000006767 0.56859 2.5641
9 1CJW COT 0.00003297 0.5019 3.01205
10 4C2X NHW 0.0003301 0.47503 3.35196
11 4UA3 COA 0.000023 0.48533 3.91061
12 3SXN COA 0.0001508 0.45973 3.91061
13 2WPX ACO 0.00008659 0.45568 3.91061
14 2WPW ACO 0.0001085 0.44663 3.91061
15 1M4I PAP 0.003531 0.42642 3.91061
16 1M4I KAN 0.003531 0.42642 3.91061
17 1M4I COA 0.003531 0.42642 3.91061
18 2DPY ADP 0.01964 0.41092 3.91061
19 2BIF SIN 0.01126 0.40932 3.91061
20 2BIF ANP 0.007432 0.40772 3.91061
21 1ZIN AP5 0.01404 0.4022 3.91061
22 1KUV CA5 0.0000391 0.504 4.46927
23 5AAV GW5 0.007685 0.42598 4.46927
24 5IUB CLR 0.007365 0.40908 4.46927
25 1UJ2 C5P 0.005347 0.4057 4.46927
26 4X8O AP5 0.01691 0.4032 4.46927
27 5FVJ ACO 0.00008776 0.48217 4.81928
28 4KOT CE3 0.000003104 0.56125 4.93827
29 1S7N COA 0.00000097 0.54222 5.02793
30 2VEZ G6P 0.00008829 0.48725 5.02793
31 2VEZ ACO 0.0001141 0.48086 5.02793
32 3D2M COA 0.0003183 0.46197 5.02793
33 3KDU NKS 0.01152 0.40499 5.02793
34 4NSQ COA 0.000007406 0.49121 5.26316
35 5K04 COA 0.00004619 0.48575 5.29412
36 2ZPA ACO 0.000008961 0.51503 5.58659
37 1N71 COA 0.00002596 0.48586 5.58659
38 2E2R 2OH 0.008102 0.40844 5.58659
39 2JJK R15 0.009591 0.41425 6.14525
40 1CM0 COA 0.000007968 0.47644 6.54762
41 1QSM ACO 0.000002334 0.54612 6.57895
42 3WYJ H78 0.01747 0.41491 6.70391
43 2IL4 COA 0.00007954 0.44709 6.79612
44 5KTC COA 0.0008065 0.4544 6.91489
45 5KTC FUH 0.0008065 0.4544 6.91489
46 3ZLR X0B 0.008218 0.41038 7.59494
47 5H86 BCO 0.0000309 0.50308 7.7381
48 2YNE NHW 0.0004149 0.50155 7.82123
49 2YNE YNE 0.0004149 0.50155 7.82123
50 2YNC YNC 0.000332 0.4699 7.82123
51 1I1D 16G 0.000008262 0.53286 8.07453
52 1I1D COA 0.000005462 0.52623 8.07453
53 5GK9 ACO 0.00001413 0.51547 8.37989
54 4B5P ACO 0.00001601 0.5132 8.37989
55 3TO7 COA 0.00009763 0.47646 8.37989
56 4H6U ACO 0.00006593 0.47409 8.93855
57 1IID NHM 0.0004646 0.4685 8.93855
58 5HGZ ACO 0.000002666 0.54145 9.49721
59 2WSA MYA 0.0005552 0.4949 10.0559
60 2WSA 646 0.0005552 0.4949 10.0559
61 4AVB ACO 0.000001873 0.54782 11.7318
62 3TE4 ACO 0.0006601 0.43828 12.2905
63 3ZJ0 ACO 0.0000002282 0.58582 12.8492
64 1BOB ACO 0.00000424 0.53078 12.8492
65 4PSW COA 0.00000464 0.49035 12.8492
66 5LXT GDP 0.02617 0.41709 12.8492
67 5LXT 7AK 0.03964 0.40738 12.8492
68 1BO4 COA 0.0000304 0.44427 13.0952
69 1BGQ RDC 0.001934 0.42575 13.4078
70 4UWJ 7L5 0.00144 0.46544 14.5251
71 4UWJ MYA 0.00144 0.46544 14.5251
72 3F8K COA 0.0000001568 0.58997 15
73 2JDC CAO 0.0003526 0.45848 15.0685
74 2O1V ADP 0.0003603 0.40128 15.0838
75 2VZZ SCA 0.00000008841 0.61271 15.6425
76 3K9U ACO 0.00001427 0.55181 15.7233
77 4C2Z 646 0.0004227 0.487 16.2011
78 4C2Z MYA 0.0004106 0.46967 16.2011
79 2CNT COA 0.0000002043 0.58522 16.25
80 2Q4V ACO 0.000003989 0.5364 16.4706
81 4XPL ACO 0.0000003939 0.53929 16.5644
82 1PUA COA 0.000008736 0.49525 16.5644
83 1QSR ACO 0.00001981 0.50525 16.6667
84 1Q2D COA 0.000006036 0.4936 16.6667
85 1QSN COA 0.000009933 0.49185 16.6667
86 1Q2C COA 0.0002739 0.45398 16.6667
87 1TIQ COA 0.0000003006 0.52057 16.7598
88 1P0H ACO 0.0000007309 0.61855 17.8771
89 1P0H COA 0.000000694 0.61855 17.8771
90 4RI1 ACO 0.000002802 0.52106 18.4358
91 4R3L COA 0.0006445 0.46107 19.6532
92 1WWZ ACO 0.000000733 0.57164 20.7547
93 3R96 ACO 0.000003366 0.55813 21.229
94 3R96 AMP 0.000003366 0.55813 21.229
95 2JEV NHQ 0.001013 0.4718 21.2644
96 2B4B COA 0.000008541 0.50304 21.6374
97 2B4D COA 0.000009776 0.50097 21.6374
98 2VBQ BSJ 0.000008923 0.53652 22.4242
99 4U9W COA 0.0005882 0.46398 26.257
100 1V0C KNC 0.00000000001007 0.47171 44.1341
101 1V0C ACO 0.00000000001794 0.43878 44.1341
Pocket No.: 3; Query (leader) PDB : 4QC6; Ligand: KAN; Similar sites found: 1
This union binding pocket(no: 3) in the query (biounit: 4qc6.bio2) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2XMY CDK 0.02748 0.41583 7.26257
Pocket No.: 4; Query (leader) PDB : 4QC6; Ligand: 30N; Similar sites found: 5
This union binding pocket(no: 4) in the query (biounit: 4qc6.bio2) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2QE4 JJ3 0.0235 0.4015 4.46927
2 1GNI OLA 0.04716 0.42746 6.70391
3 1EM6 NBG 0.01733 0.40185 13.9665
4 1QY8 RDI 0.001223 0.40002 14.5251
5 3L9R L9R 0.005598 0.41423 20.1117
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