Receptor
PDB id Resolution Class Description Source Keywords
5QA9 1.9 Å EC: 3.5.2.6 OXA-48 IN COMPLEX WITH COMPOUND 5 KLEBSIELLA PNEUMONIAE OXACILLINASE INHIBITOR COMPLEX OXA ANTIBIOTIC RESISTANCELACTAMASE FRAGMENT HYDROLASE
Ref.: A FOCUSED FRAGMENT LIBRARY TARGETING THE ANTIBIOTIC RESISTANCE ENZYME - OXACILLINASE-48: SYNTHESIS, STR EVALUATION AND INHIBITOR DESIGN. EUR J MED CHEM V. 145 634 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
QKU A:301;
C:301;
B:301;
 Valid;
Valid;
Valid;
 none;
none;
none;
 Kd = 230 uM
228.243 C14 H12 O3 c1cc(...
EDO D:301;
B:304;
B:305;
A:303;
B:306;
B:303;
C:302;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
CL A:302;
B:302;
 Invalid;
Invalid;
 none;
none;
 submit data
35.453 Cl [Cl-]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6UVK 2.2 Å EC: 3.5.2.6 OXA-48 BOUND BY INHIBITOR CDD-97 KLEBSIELLA PNEUMONIAE INHIBITOR BETA-LACTAMASE OXA-48 HYDROLASE-HYDROLASE INHIBCOMPLEX
Ref.: IDENTIFYING OXACILLINASE-48 CARBAPENEMASE INHIBITOR DNA-ENCODED CHEMICAL LIBRARIES. ACS INFECT DIS. V. 6 1214 2020
Members (44)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 48 families.
1 5QAE Kd = 240 uM Q4G C13 H9 F O2 c1cc(cc(c1....
2 5QAW Kd = 400 uM TVC C17 H12 O2 c1ccc2cc(c....
3 5QAJ Kd = 330 uM VBC C13 H11 N O2 c1cc(cc(c1....
4 5QB2 Kd = 70 uM U3M C25 H16 N2 O2 c1cc2ccc(c....
5 5QAV Kd = 70 uM L43 C14 H10 N4 O2 c1cc(cc(c1....
6 5QAK Kd = 220 uM AV4 C15 H15 N O2 CN(C)c1ccc....
7 5QAS Kd = 190 uM CVF C17 H17 N O3 CC(=O)NCCc....
8 5QAZ Kd = 400 uM Q2S C15 H11 N O2 c1cc(cc(c1....
9 5QAP Kd = 100 uM AV7 C15 H13 N O3 CC(=O)Nc1c....
10 5QB1 Kd = 20 uM F1C C23 H20 N2 O4 CC(=O)Nc1c....
11 5QAU Kd = 70 uM V7V C14 H10 N4 O2 c1cc(cc(c1....
12 5QAC Kd = 250 uM U4J C14 H12 O3 COc1ccc(cc....
13 5DTT Kd = 310 uM 5F5 C10 H7 N O2 S c1cc(cc(c1....
14 5QAR Kd = 170 uM QIU C17 H17 N O3 CC(=O)NCCc....
15 5QAT Kd = 140 uM T7O C16 H14 O4 CC(=O)OCc1....
16 5QAD Kd = 170 uM WVV C13 H9 F O2 c1ccc(c(c1....
17 6P9C - 4J6 C15 H26 N4 O6 S2 C[C@@H]1[C....
18 5QA9 Kd = 230 uM QKU C14 H12 O3 c1cc(cc(c1....
19 5QAN Kd = 110 uM M8Q C15 H15 N O4 S CS(=O)(=O)....
20 5QAH Kd = 144 uM EFX C15 H12 O4 COC(=O)c1c....
21 6UVK Ki = 0.53 uM QHY C21 H28 N6 O3 CCOc1ccccc....
22 5QAQ Kd = 290 uM S1C C15 H13 N O3 CC(=O)Nc1c....
23 5DTK Kd = 50 uM 5F3 C17 H12 N2 O2 c1cnccc1c2....
24 5QB0 Kd = 159 uM AVA C12 H9 N O2 c1ccnc(c1)....
25 5QAF Kd = 312 uM S1D C13 H9 F O2 c1cc(cc(c1....
26 5QA4 Kd = 170 uM TI7 C14 H12 O2 Cc1ccccc1c....
27 5QAA Kd = 123 uM EAJ C14 H12 O3 COc1ccccc1....
28 5QAO Kd = 240 uM Z8R C15 H15 N O4 S CS(=O)(=O)....
29 5QAB Kd = 226 uM XEV C14 H12 O3 COc1cccc(c....
30 5QA7 Kd = 110 uM IQQ C13 H10 O3 c1cc(cc(c1....
31 5QAI Kd = 150 uM VM7 C14 H12 O4 S CS(=O)(=O)....
32 5QB3 Kd = 49 uM AVM C24 H18 N2 O3 CC(=O)Nc1c....
33 5QA5 Kd = 300 uM L5D C14 H12 O2 Cc1cccc(c1....
34 5QA8 Kd = 170 uM JSX C13 H10 O3 c1cc(cc(c1....
35 5QAL Kd = 350 uM TVZ C14 H11 N O3 c1cc(cc(c1....
36 5DVA Kd = 280 uM 5FL C12 H9 N O2 c1cc(cc(c1....
37 6PK0 - HIW C12 H19 N3 O5 S [H]/N=CNCC....
38 5QAY Kd = 590 uM X6P C12 H11 N O2 Cn1cccc1c2....
39 6P99 - 1RG C22 H27 N3 O7 S C[C@@H]1[C....
40 5QA6 Kd = 175 uM AUV C13 H10 O3 c1ccc(c(c1....
41 5QAM Kd = 100 uM GA6 C14 H13 N O4 S CS(=O)(=O)....
42 5DTS Kd = 280 uM 5F8 C12 H9 N O2 c1cc(cc(c1....
43 5QAX Kd = 160 uM Q92 C16 H11 N O2 c1cc(cc(c1....
44 5QAG Kd = 200 uM Q2R C15 H12 O4 COC(=O)c1c....
70% Homology Family (44)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 41 families.
1 5QAE Kd = 240 uM Q4G C13 H9 F O2 c1cc(cc(c1....
2 5QAW Kd = 400 uM TVC C17 H12 O2 c1ccc2cc(c....
3 5QAJ Kd = 330 uM VBC C13 H11 N O2 c1cc(cc(c1....
4 5QB2 Kd = 70 uM U3M C25 H16 N2 O2 c1cc2ccc(c....
5 5QAV Kd = 70 uM L43 C14 H10 N4 O2 c1cc(cc(c1....
6 5QAK Kd = 220 uM AV4 C15 H15 N O2 CN(C)c1ccc....
7 5QAS Kd = 190 uM CVF C17 H17 N O3 CC(=O)NCCc....
8 5QAZ Kd = 400 uM Q2S C15 H11 N O2 c1cc(cc(c1....
9 5QAP Kd = 100 uM AV7 C15 H13 N O3 CC(=O)Nc1c....
10 5QB1 Kd = 20 uM F1C C23 H20 N2 O4 CC(=O)Nc1c....
11 5QAU Kd = 70 uM V7V C14 H10 N4 O2 c1cc(cc(c1....
12 5QAC Kd = 250 uM U4J C14 H12 O3 COc1ccc(cc....
13 5DTT Kd = 310 uM 5F5 C10 H7 N O2 S c1cc(cc(c1....
14 5QAR Kd = 170 uM QIU C17 H17 N O3 CC(=O)NCCc....
15 5QAT Kd = 140 uM T7O C16 H14 O4 CC(=O)OCc1....
16 5QAD Kd = 170 uM WVV C13 H9 F O2 c1ccc(c(c1....
17 6P9C - 4J6 C15 H26 N4 O6 S2 C[C@@H]1[C....
18 5QA9 Kd = 230 uM QKU C14 H12 O3 c1cc(cc(c1....
19 5QAN Kd = 110 uM M8Q C15 H15 N O4 S CS(=O)(=O)....
20 5QAH Kd = 144 uM EFX C15 H12 O4 COC(=O)c1c....
21 6UVK Ki = 0.53 uM QHY C21 H28 N6 O3 CCOc1ccccc....
22 5QAQ Kd = 290 uM S1C C15 H13 N O3 CC(=O)Nc1c....
23 5DTK Kd = 50 uM 5F3 C17 H12 N2 O2 c1cnccc1c2....
24 5QB0 Kd = 159 uM AVA C12 H9 N O2 c1ccnc(c1)....
25 5QAF Kd = 312 uM S1D C13 H9 F O2 c1cc(cc(c1....
26 5QA4 Kd = 170 uM TI7 C14 H12 O2 Cc1ccccc1c....
27 5QAA Kd = 123 uM EAJ C14 H12 O3 COc1ccccc1....
28 5QAO Kd = 240 uM Z8R C15 H15 N O4 S CS(=O)(=O)....
29 5QAB Kd = 226 uM XEV C14 H12 O3 COc1cccc(c....
30 5QA7 Kd = 110 uM IQQ C13 H10 O3 c1cc(cc(c1....
31 5QAI Kd = 150 uM VM7 C14 H12 O4 S CS(=O)(=O)....
32 5QB3 Kd = 49 uM AVM C24 H18 N2 O3 CC(=O)Nc1c....
33 5QA5 Kd = 300 uM L5D C14 H12 O2 Cc1cccc(c1....
34 5QA8 Kd = 170 uM JSX C13 H10 O3 c1cc(cc(c1....
35 5QAL Kd = 350 uM TVZ C14 H11 N O3 c1cc(cc(c1....
36 5DVA Kd = 280 uM 5FL C12 H9 N O2 c1cc(cc(c1....
37 6PK0 - HIW C12 H19 N3 O5 S [H]/N=CNCC....
38 5QAY Kd = 590 uM X6P C12 H11 N O2 Cn1cccc1c2....
39 6P99 - 1RG C22 H27 N3 O7 S C[C@@H]1[C....
40 5QA6 Kd = 175 uM AUV C13 H10 O3 c1ccc(c(c1....
41 5QAM Kd = 100 uM GA6 C14 H13 N O4 S CS(=O)(=O)....
42 5DTS Kd = 280 uM 5F8 C12 H9 N O2 c1cc(cc(c1....
43 5QAX Kd = 160 uM Q92 C16 H11 N O2 c1cc(cc(c1....
44 5QAG Kd = 200 uM Q2R C15 H12 O4 COC(=O)c1c....
50% Homology Family (49)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 23 families.
1 5QAE Kd = 240 uM Q4G C13 H9 F O2 c1cc(cc(c1....
2 5QAW Kd = 400 uM TVC C17 H12 O2 c1ccc2cc(c....
3 5QAJ Kd = 330 uM VBC C13 H11 N O2 c1cc(cc(c1....
4 5QB2 Kd = 70 uM U3M C25 H16 N2 O2 c1cc2ccc(c....
5 5QAV Kd = 70 uM L43 C14 H10 N4 O2 c1cc(cc(c1....
6 5QAK Kd = 220 uM AV4 C15 H15 N O2 CN(C)c1ccc....
7 5QAS Kd = 190 uM CVF C17 H17 N O3 CC(=O)NCCc....
8 5QAZ Kd = 400 uM Q2S C15 H11 N O2 c1cc(cc(c1....
9 5QAP Kd = 100 uM AV7 C15 H13 N O3 CC(=O)Nc1c....
10 5QB1 Kd = 20 uM F1C C23 H20 N2 O4 CC(=O)Nc1c....
11 5QAU Kd = 70 uM V7V C14 H10 N4 O2 c1cc(cc(c1....
12 5QAC Kd = 250 uM U4J C14 H12 O3 COc1ccc(cc....
13 5DTT Kd = 310 uM 5F5 C10 H7 N O2 S c1cc(cc(c1....
14 5QAR Kd = 170 uM QIU C17 H17 N O3 CC(=O)NCCc....
15 5QAT Kd = 140 uM T7O C16 H14 O4 CC(=O)OCc1....
16 5QAD Kd = 170 uM WVV C13 H9 F O2 c1ccc(c(c1....
17 6P9C - 4J6 C15 H26 N4 O6 S2 C[C@@H]1[C....
18 5QA9 Kd = 230 uM QKU C14 H12 O3 c1cc(cc(c1....
19 5QAN Kd = 110 uM M8Q C15 H15 N O4 S CS(=O)(=O)....
20 5QAH Kd = 144 uM EFX C15 H12 O4 COC(=O)c1c....
21 6UVK Ki = 0.53 uM QHY C21 H28 N6 O3 CCOc1ccccc....
22 5QAQ Kd = 290 uM S1C C15 H13 N O3 CC(=O)Nc1c....
23 5DTK Kd = 50 uM 5F3 C17 H12 N2 O2 c1cnccc1c2....
24 5QB0 Kd = 159 uM AVA C12 H9 N O2 c1ccnc(c1)....
25 5QAF Kd = 312 uM S1D C13 H9 F O2 c1cc(cc(c1....
26 5QA4 Kd = 170 uM TI7 C14 H12 O2 Cc1ccccc1c....
27 5QAA Kd = 123 uM EAJ C14 H12 O3 COc1ccccc1....
28 5QAO Kd = 240 uM Z8R C15 H15 N O4 S CS(=O)(=O)....
29 5QAB Kd = 226 uM XEV C14 H12 O3 COc1cccc(c....
30 5QA7 Kd = 110 uM IQQ C13 H10 O3 c1cc(cc(c1....
31 5QAI Kd = 150 uM VM7 C14 H12 O4 S CS(=O)(=O)....
32 5QB3 Kd = 49 uM AVM C24 H18 N2 O3 CC(=O)Nc1c....
33 5QA5 Kd = 300 uM L5D C14 H12 O2 Cc1cccc(c1....
34 5QA8 Kd = 170 uM JSX C13 H10 O3 c1cc(cc(c1....
35 5QAL Kd = 350 uM TVZ C14 H11 N O3 c1cc(cc(c1....
36 5DVA Kd = 280 uM 5FL C12 H9 N O2 c1cc(cc(c1....
37 6PK0 - HIW C12 H19 N3 O5 S [H]/N=CNCC....
38 5QAY Kd = 590 uM X6P C12 H11 N O2 Cn1cccc1c2....
39 6P99 - 1RG C22 H27 N3 O7 S C[C@@H]1[C....
40 5QA6 Kd = 175 uM AUV C13 H10 O3 c1ccc(c(c1....
41 5QAM Kd = 100 uM GA6 C14 H13 N O4 S CS(=O)(=O)....
42 5DTS Kd = 280 uM 5F8 C12 H9 N O2 c1cc(cc(c1....
43 5QAX Kd = 160 uM Q92 C16 H11 N O2 c1cc(cc(c1....
44 5QAG Kd = 200 uM Q2R C15 H12 O4 COC(=O)c1c....
45 4K0W - CIT C6 H8 O7 C(C(=O)O)C....
46 6N6T - FLC C6 H5 O7 C(C(=O)[O-....
47 4JF5 - FLC C6 H5 O7 C(C(=O)[O-....
48 5TG5 - JW8 C9 H12 B N O4 S B(c1ccc(cc....
49 2WGV - CIT C6 H8 O7 C(C(=O)O)C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: QKU; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 QKU 1 1
2 T7O 0.592593 0.708333
3 L5D 0.5625 0.65
4 IQQ 0.541667 0.652174
5 JSX 0.5 0.652174
6 TVC 0.472727 0.619048
7 AUV 0.418182 0.6
Similar Ligands (3D)
Ligand no: 1; Ligand: QKU; Similar ligands found: 217
No: Ligand Similarity coefficient
1 XEV 0.9856
2 Q4G 0.9777
3 AV4 0.9727
4 EFX 0.9467
5 VAO 0.9464
6 M83 0.9458
7 0RY 0.9379
8 28A 0.9333
9 VM7 0.9330
10 KCH 0.9318
11 5F8 0.9288
12 TIA 0.9285
13 49P 0.9283
14 4G2 0.9282
15 1XS 0.9276
16 TIZ 0.9274
17 FC2 0.9264
18 NNR 0.9241
19 WVV 0.9230
20 AV7 0.9228
21 JWS 0.9227
22 AVA 0.9226
23 4GU 0.9215
24 S1D 0.9211
25 28B 0.9202
26 5FL 0.9195
27 BSV 0.9187
28 UKV 0.9185
29 RFZ 0.9147
30 EZN 0.9145
31 2QU 0.9136
32 VBC 0.9121
33 BXZ 0.9116
34 MLO 0.9113
35 581 0.9104
36 833 0.9094
37 9CE 0.9091
38 2GD 0.9073
39 5ER 0.9068
40 KWB 0.9062
41 1ZC 0.9050
42 1ER 0.9047
43 NQ7 0.9043
44 6JO 0.9034
45 4FF 0.9029
46 Q92 0.9020
47 ZYV 0.9016
48 OA1 0.9015
49 5F5 0.9015
50 TJM 0.9008
51 U14 0.9002
52 VM1 0.9001
53 ZZA 0.8995
54 3D8 0.8993
55 XI7 0.8991
56 G14 0.8990
57 LL1 0.8988
58 AVX 0.8985
59 F40 0.8985
60 LI7 0.8985
61 1SF 0.8983
62 6DQ 0.8978
63 0DJ 0.8977
64 4ZF 0.8977
65 FCD 0.8974
66 L2K 0.8966
67 2D2 0.8963
68 2JX 0.8961
69 JCZ 0.8959
70 S2X 0.8959
71 5P3 0.8957
72 RVE 0.8952
73 TI7 0.8946
74 K48 0.8946
75 H7S 0.8945
76 LFQ 0.8943
77 69W 0.8941
78 5E5 0.8939
79 5BX 0.8939
80 G30 0.8934
81 9RM 0.8931
82 OCZ 0.8928
83 CK1 0.8926
84 7L4 0.8926
85 RKV 0.8917
86 GZV 0.8916
87 3C5 0.8912
88 NIR 0.8912
89 BBY 0.8909
90 1FL 0.8907
91 AQ1 0.8906
92 CU8 0.8906
93 DXK 0.8903
94 7G2 0.8894
95 AH6 0.8891
96 A4G 0.8891
97 ZEA 0.8887
98 108 0.8885
99 T21 0.8884
100 BXS 0.8884
101 6PB 0.8882
102 X6P 0.8878
103 2GE 0.8875
104 PJK 0.8875
105 C4E 0.8874
106 6HO 0.8869
107 53N 0.8865
108 9F5 0.8850
109 NFL 0.8848
110 4AU 0.8845
111 E9S 0.8838
112 BZC 0.8834
113 0LO 0.8833
114 V2Z 0.8831
115 6NZ 0.8825
116 NE2 0.8822
117 5VU 0.8822
118 JI2 0.8821
119 C0V 0.8821
120 0UL 0.8817
121 5C1 0.8816
122 P4L 0.8814
123 6FX 0.8810
124 YE6 0.8807
125 LVB 0.8806
126 S8G 0.8805
127 GNG 0.8802
128 ADN 0.8796
129 ID8 0.8793
130 NKI 0.8790
131 BMC 0.8789
132 3CA 0.8785
133 1AJ 0.8783
134 6MW 0.8782
135 3RP 0.8781
136 7VF 0.8778
137 Q2S 0.8776
138 JCQ 0.8771
139 D3G 0.8768
140 Y3J 0.8764
141 II4 0.8763
142 U4J 0.8759
143 A73 0.8757
144 1HR 0.8756
145 272 0.8755
146 CL9 0.8753
147 CK2 0.8750
148 BNY 0.8750
149 ARJ 0.8746
150 5E4 0.8745
151 MUK 0.8744
152 TRP 0.8743
153 MT6 0.8741
154 IA2 0.8735
155 HDU 0.8734
156 HHB 0.8732
157 5AD 0.8730
158 0FR 0.8725
159 D1G 0.8724
160 6ZW 0.8724
161 VJJ 0.8722
162 KYN 0.8720
163 U12 0.8719
164 ZRK 0.8718
165 HH6 0.8715
166 KW7 0.8711
167 U7E 0.8710
168 5CD 0.8709
169 UN3 0.8709
170 ODK 0.8702
171 U98 0.8701
172 1V8 0.8701
173 1V1 0.8694
174 EQA 0.8693
175 C0H 0.8692
176 FHI 0.8687
177 A9B 0.8677
178 20D 0.8675
179 H70 0.8672
180 5M2 0.8669
181 XYP XIF 0.8666
182 FMC 0.8664
183 5FD 0.8658
184 MIL 0.8653
185 DBS 0.8649
186 VFJ 0.8647
187 EAJ 0.8643
188 LWS 0.8640
189 DDC 0.8635
190 531 0.8634
191 IMH 0.8634
192 6C8 0.8624
193 D1Y 0.8616
194 GMP 0.8615
195 PCQ 0.8614
196 Q9T 0.8607
197 5N5 0.8606
198 15Q 0.8605
199 M3E 0.8599
200 3AD 0.8599
201 AJ4 0.8598
202 MQR 0.8597
203 PBQ 0.8595
204 3CX 0.8595
205 XDK 0.8594
206 6F3 0.8592
207 TCW 0.8584
208 MCY 0.8583
209 P9I 0.8581
210 AD3 0.8577
211 DJL 0.8570
212 6FG 0.8566
213 3Q0 0.8559
214 MN QAY 0.8540
215 E42 0.8538
216 5F1 0.8535
217 3D1 0.8533
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6UVK; Ligand: QHY; 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: 6uvk.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6UVK; Ligand: QHY; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 6uvk.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 6UVK; Ligand: QHY; 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: 6uvk.bio2) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 6UVK; Ligand: QHY; 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: 6uvk.bio2) has 24 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback