Receptor
PDB id Resolution Class Description Source Keywords
3G32 1.31 Å EC: 3.5.2.6 CTX-M-9 CLASS A BETA-LACTAMASE COMPLEXED WITH COMPOUND 6 (3G ESCHERICHIA COLI CTX-M BETA-LACTAMASE MOLECULAR DOCKING FRAGMENT INHIBITOANTIBIOTIC RESISTANCE HYDROLASE PLASMID HYDROLASE-HYDROLINHIBITOR COMPLEX
Ref.: MOLECULAR DOCKING AND LIGAND SPECIFICITY IN FRAGMEN INHIBITOR DISCOVERY NAT.CHEM.BIOL. V. 5 358 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3G3 A:1;
B:2;
B:3;
 Valid;
Valid;
Valid;
 none;
none;
none;
 Ki = 0.194 mM
243.221 C11 H9 N5 O2 c1ccc...
DMS A:10;
A:9;
B:5;
B:6;
B:7;
B:8;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
 submit data
78.133 C2 H6 O S CS(=O...
PO4 B:4;
 Invalid;
 none;
 submit data
94.971 O4 P [O-]P...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6BU3 1.15 Å EC: 3.5.2.6 CTX-M-27 BETA-LACTAMASE IN COMPLEX WITH A NON-COVALENT TETRA INHIBITOR ESCHERICHIA COLI TETRAZOLE INHIBITOR BETA-LACTAMASE ESBL HYDROLASE HYDROHYDROLASE INHIBITOR COMPLEX
Ref.: ANTIBACTERIAL SPECTRUM OF A TETRAZOLE-BASED REVERSI INHIBITOR OF SERINE BETA-LACTAMASES. ANTIMICROB. AGENTS V. 62 2018 CHEMOTHER.
Members (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 48 families.
1 6CYU - CE4 C14 H15 N5 O6 S2 CO/N=C(/c1....
2 5TWE - CAZ C17 H19 N5 O7 S2 CC(C)(C(=O....
3 4XXR - JSC C22 H17 N2 O6 Ru S CC1([C@@H]....
4 6MIA - 1CE C12 H12 N6 O S C1CCc2c(c3....
5 3G31 Ki = 1.3 mM GF1 C12 H15 N O4 C[C@@H](C(....
6 3G34 Ki = 1.1 mM 1CE C12 H12 N6 O S C1CCc2c(c3....
7 3HLW - CE3 C16 H17 N5 O7 S2 CC(=O)OCC1....
8 3G30 Ki = 3.1 mM G30 C11 H9 F2 N O3 c1cc(c(cc1....
9 6CYQ - CE4 C14 H15 N5 O6 S2 CO/N=C(/c1....
10 3HVF - PNK C16 H20 N2 O5 S CC1([C@@H]....
11 3G32 Ki = 0.194 mM 3G3 C11 H9 N5 O2 c1ccc2c(c1....
12 3G2Z Ki = 4.4 mM GZ2 C7 H9 N5 O C1CC(=CC(=....
13 6BU3 Ki = 0.28 uM 3GK C16 H10 F3 N7 O c1cc(cc(c1....
14 3G35 Ki = 0.021 mM F13 C14 H10 F N5 O c1cc(cc(c1....
70% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 41 families.
1 3BFF - FPM C12 H15 N O5 S C[C@H]([C@....
2 6CYU - CE4 C14 H15 N5 O6 S2 CO/N=C(/c1....
3 5TWE - CAZ C17 H19 N5 O7 S2 CC(C)(C(=O....
4 4XXR - JSC C22 H17 N2 O6 Ru S CC1([C@@H]....
5 6MIA - 1CE C12 H12 N6 O S C1CCc2c(c3....
6 3G31 Ki = 1.3 mM GF1 C12 H15 N O4 C[C@@H](C(....
7 3G34 Ki = 1.1 mM 1CE C12 H12 N6 O S C1CCc2c(c3....
8 3HLW - CE3 C16 H17 N5 O7 S2 CC(=O)OCC1....
9 3G30 Ki = 3.1 mM G30 C11 H9 F2 N O3 c1cc(c(cc1....
10 6CYQ - CE4 C14 H15 N5 O6 S2 CO/N=C(/c1....
11 3HVF - PNK C16 H20 N2 O5 S CC1([C@@H]....
12 3G32 Ki = 0.194 mM 3G3 C11 H9 N5 O2 c1ccc2c(c1....
13 3G2Z Ki = 4.4 mM GZ2 C7 H9 N5 O C1CC(=CC(=....
14 6BU3 Ki = 0.28 uM 3GK C16 H10 F3 N7 O c1cc(cc(c1....
15 3G35 Ki = 0.021 mM F13 C14 H10 F N5 O c1cc(cc(c1....
50% Homology Family (57)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 23 families.
1 5EOE - CIT C6 H8 O7 C(C(=O)O)C....
2 5EOO - CIT C6 H8 O7 C(C(=O)O)C....
3 6XJ8 Kd = 220 uM 8YF C12 H19 N3 O5 S [H]/N=C/NC....
4 6MEY Ki = 479 uM O5E C15 H14 N6 O c1ccc(cc1)....
5 6D15 Ki = 32.9 uM TWB C12 H13 O5 P Cc1cc2c(cc....
6 6D18 Ki = 1.4 uM GTV C12 H13 O5 P Cc1cc(c2c(....
7 6D17 Ki = 15.3 uM VKE C11 H9 O7 P c1c2c(cc3c....
8 6XD7 - ZZ7 C16 H21 N3 O5 S CC1([C@@H]....
9 6V1J - QNA C10 H9 B F O5 [B-]1([C@@....
10 6M7I Ki = 386 uM J84 C10 H7 Cl2 N7 c1cc(c(cc1....
11 5UJ3 - CE4 C14 H15 N5 O6 S2 CO/N=C(/c1....
12 6D16 Ki = 8.4 uM FUJ C11 H11 O6 P COc1ccc2c(....
13 6D19 Ki = 0.246 uM YKG C11 H10 Br O5 P Cc1cc2c(c(....
14 6MLL Ki = 239 uM N1G C17 H13 N7 O c1ccc(cc1)....
15 5UJ4 - SFR C12 H17 N O6 S C[C@H]([C@....
16 6MNP - 1CE C12 H12 N6 O S C1CCc2c(c3....
17 3BFF - FPM C12 H15 N O5 S C[C@H]([C@....
18 6B68 - 9F2 C18 H18 N8 O7 S3 CN1C(=NC(=....
19 6B6F - 9F2 C18 H18 N8 O7 S3 CN1C(=NC(=....
20 6B69 - 9F2 C18 H18 N8 O7 S3 CN1C(=NC(=....
21 6B6A - 9F2 C18 H18 N8 O7 S3 CN1C(=NC(=....
22 4QB8 - 1TE C16 H21 N3 O4 S2 C[C@@H]1[C....
23 6B6C - 9F2 C18 H18 N8 O7 S3 CN1C(=NC(=....
24 6B6D - 9F2 C18 H18 N8 O7 S3 CN1C(=NC(=....
25 3NY4 - SMX C18 H18 N6 O5 S2 Cn1c(nnn1)....
26 6B6E - 9F2 C18 H18 N8 O7 S3 CN1C(=NC(=....
27 6CYU - CE4 C14 H15 N5 O6 S2 CO/N=C(/c1....
28 5TWE - CAZ C17 H19 N5 O7 S2 CC(C)(C(=O....
29 4XXR - JSC C22 H17 N2 O6 Ru S CC1([C@@H]....
30 6MIA - 1CE C12 H12 N6 O S C1CCc2c(c3....
31 3G31 Ki = 1.3 mM GF1 C12 H15 N O4 C[C@@H](C(....
32 3G34 Ki = 1.1 mM 1CE C12 H12 N6 O S C1CCc2c(c3....
33 3HLW - CE3 C16 H17 N5 O7 S2 CC(=O)OCC1....
34 3G30 Ki = 3.1 mM G30 C11 H9 F2 N O3 c1cc(c(cc1....
35 6CYQ - CE4 C14 H15 N5 O6 S2 CO/N=C(/c1....
36 3HVF - PNK C16 H20 N2 O5 S CC1([C@@H]....
37 3G32 Ki = 0.194 mM 3G3 C11 H9 N5 O2 c1ccc2c(c1....
38 3G2Z Ki = 4.4 mM GZ2 C7 H9 N5 O C1CC(=CC(=....
39 6BU3 Ki = 0.28 uM 3GK C16 H10 F3 N7 O c1cc(cc(c1....
40 3G35 Ki = 0.021 mM F13 C14 H10 F N5 O c1cc(cc(c1....
41 5FQJ - 6NT C6 H4 N4 O2 c1cc2c(cc1....
42 6TY6 - 6NT C6 H4 N4 O2 c1cc2c(cc1....
43 5FQK Kd = 15.8 uM 6NT C6 H4 N4 O2 c1cc2c(cc1....
44 5NE2 Ki = 84 pM DGL C5 H9 N O4 C(CC(=O)O)....
45 6QW7 - DSN C3 H7 N O3 C([C@H](C(....
46 2ZD8 - MER C17 H27 N3 O5 S C[C@@H]1[C....
47 1VM1 - TAZ C10 H12 N4 O5 S C[C@@]1([C....
48 3MKE - CZ6 C16 H25 B N4 O6 S B1(O[C@H](....
49 4FH2 - 0RN C8 H11 N O5 S CC1([C@@H]....
50 3SOI - CIT C6 H8 O7 C(C(=O)O)C....
51 2Y91 - 98J C5 H8 O4 C(CO)C(=O)....
52 1PZP Ki = 480 uM FTA C16 H13 N7 c1ccc(cc1)....
53 1PZO Ki = 460 uM CBT C15 H13 Cl2 N5 c1cc(ccc1C....
54 1NY0 - NBF C14 H16 B N O4 B(CNC(=O)c....
55 1NXY - SM2 C14 H14 B N O5 S B([C@H](c1....
56 3P98 - CIT C6 H8 O7 C(C(=O)O)C....
57 1W7F - ICT C6 H8 O7 C([C@@H]([....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 3G3; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 3G3 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 3G3; Similar ligands found: 166
No: Ligand Similarity coefficient
1 GJB 0.9408
2 H0V 0.9394
3 68C 0.9384
4 5EZ 0.9187
5 2L1 0.9166
6 SZA 0.9156
7 6IP 0.9147
8 AP6 0.9121
9 UAY 0.9111
10 109 0.9109
11 TYP 0.9080
12 UN9 0.9070
13 3IB 0.9053
14 L12 0.9048
15 C0V 0.9047
16 CG 0.9041
17 5VU 0.9030
18 B5A 0.9026
19 KU1 0.9025
20 5ER 0.9025
21 6DQ 0.9022
22 HMZ 0.9022
23 1A6 0.9021
24 4JV 0.9012
25 2L2 0.9011
26 9JH 0.9011
27 Z25 0.9007
28 GU7 0.9004
29 WDW 0.8997
30 5M2 0.8996
31 1CE 0.8989
32 BXS 0.8983
33 WG8 0.8980
34 4KN 0.8977
35 35K 0.8971
36 CHQ 0.8969
37 QDR 0.8953
38 F91 0.8949
39 HRC 0.8949
40 EXG 0.8945
41 T07 0.8942
42 MQS 0.8941
43 ALJ 0.8940
44 TEF 0.8937
45 TQ3 0.8929
46 JNS 0.8928
47 A06 0.8928
48 M1D 0.8927
49 3D3 0.8925
50 EYJ 0.8913
51 PYU 0.8912
52 B2E 0.8911
53 DIH 0.8903
54 LJ2 0.8902
55 0QA 0.8901
56 Q9P 0.8891
57 EYY 0.8891
58 BZM 0.8889
59 3JC 0.8889
60 NAL 0.8879
61 Q5M 0.8874
62 M9K 0.8874
63 ITW 0.8867
64 KWQ 0.8864
65 H4T 0.8861
66 9VZ 0.8858
67 0HY 0.8853
68 HCC 0.8851
69 C4E 0.8846
70 1Q4 0.8842
71 K97 0.8842
72 H4B 0.8840
73 4AF 0.8839
74 EBB 0.8838
75 M25 0.8837
76 GJG 0.8836
77 RDV 0.8836
78 RCM 0.8825
79 3JL 0.8823
80 FQY 0.8818
81 SE5 0.8817
82 QS4 0.8815
83 22T 0.8810
84 4BX 0.8806
85 QNM 0.8805
86 FPL 0.8797
87 5V3 0.8796
88 5RU 0.8794
89 4WF 0.8784
90 HPX 0.8777
91 5R9 0.8773
92 AGV 0.8772
93 HPK 0.8771
94 DTE 0.8767
95 ESJ 0.8763
96 3VR 0.8763
97 JMQ 0.8761
98 YIH 0.8757
99 5O5 0.8757
100 PMM 0.8756
101 YKN 0.8754
102 7N8 0.8753
103 R4E 0.8752
104 STS 0.8751
105 G50 0.8747
106 4Z9 0.8747
107 4EU 0.8739
108 YTZ 0.8739
109 JYK 0.8734
110 2JX 0.8734
111 5RX 0.8732
112 2P3 0.8731
113 LJ1 0.8729
114 NXB 0.8728
115 6C5 0.8728
116 E9P 0.8722
117 V50 0.8717
118 ZEA 0.8717
119 DTR 0.8711
120 MJ5 0.8709
121 0J2 0.8706
122 JYW 0.8706
123 ISC 0.8704
124 3NM 0.8695
125 JF5 0.8683
126 5RW 0.8681
127 4P9 0.8680
128 3JN 0.8680
129 W1G 0.8674
130 SYE 0.8666
131 TR7 0.8664
132 QTD 0.8660
133 RVE 0.8659
134 CWP 0.8658
135 16G 0.8643
136 CH8 0.8637
137 BHS 0.8635
138 DDC 0.8635
139 96Z 0.8629
140 TQ4 0.8628
141 KYN 0.8626
142 IW3 0.8623
143 4FP 0.8619
144 GJW 0.8614
145 J1K 0.8612
146 0XR 0.8611
147 EUH 0.8609
148 X0T 0.8605
149 5TO 0.8602
150 PLR 0.8597
151 3W1 0.8588
152 UN4 0.8588
153 BP5 0.8587
154 FER 0.8585
155 D5F 0.8575
156 HPZ 0.8573
157 62P 0.8572
158 PLP 0.8567
159 J4K 0.8564
160 OIA 0.8557
161 I22 0.8556
162 9E3 0.8548
163 5C1 0.8541
164 08D 0.8532
165 2L3 0.8524
166 GHQ 0.8516
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6BU3; Ligand: 3GK; 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: 6bu3.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6BU3; Ligand: 3GK; 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: 6bu3.bio2) has 6 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 6BU3; Ligand: 3GK; 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: 6bu3.bio1) has 6 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 6BU3; Ligand: 3GK; 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: 6bu3.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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