Receptor
PDB id Resolution Class Description Source Keywords
3G35 1.41 Å EC: 3.5.2.6 CTX-M-9 CLASS A BETA-LACTAMASE COMPLEXED WITH COMPOUND 12 (F 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
DMS B:7;
B:8;
Invalid;
Invalid;
none;
none;
submit data
78.133 C2 H6 O S CS(=O...
F13 A:1;
A:3;
B:2;
B:4;
B:5;
B:6;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
Ki = 0.021 mM
283.261 C14 H10 F N5 O c1cc(...
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: F13; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 F13 1 1
2 DN8 0.714286 0.954545
3 DN6 0.707692 0.933333
4 DN3 0.642857 0.696429
5 0J7 0.633803 0.886364
6 R6Z 0.575342 0.913043
7 0J6 0.565789 0.886364
8 0JB 0.539474 0.829787
9 J8Y 0.506329 0.724138
10 J1X 0.5 0.857143
11 MZV 0.494118 0.893617
12 V7V 0.402778 0.702128
Similar Ligands (3D)
Ligand no: 1; Ligand: F13; Similar ligands found: 135
No: Ligand Similarity coefficient
1 KK7 0.9438
2 UV4 0.9375
3 3Q1 0.9304
4 GOW 0.9296
5 T61 0.9261
6 2WF 0.9208
7 N4N 0.9204
8 T34 0.9164
9 696 0.9160
10 6FX 0.9133
11 3Q2 0.9128
12 GQE 0.9107
13 130 0.9102
14 L7A 0.9100
15 WOS 0.9090
16 MT6 0.9090
17 49J 0.9089
18 E7E 0.9083
19 4UJ 0.9057
20 LZ7 0.9048
21 3DL 0.9046
22 NZ4 0.9044
23 X8I 0.9032
24 9M9 0.9027
25 HHW 0.9025
26 FDZ 0.9020
27 7SB 0.9010
28 LLX 0.9000
29 6EZ 0.8995
30 797 0.8987
31 GQW 0.8986
32 6B5 0.8979
33 0RA 0.8971
34 01I 0.8969
35 A1H 0.8969
36 GQZ 0.8968
37 3TI 0.8959
38 3XL 0.8958
39 4YF 0.8955
40 JV8 0.8943
41 HCC 0.8938
42 GT2 0.8933
43 FO5 0.8929
44 6F3 0.8927
45 6ZM 0.8924
46 3D9 0.8907
47 BAI 0.8897
48 IWX 0.8892
49 ZQC 0.8886
50 T21 0.8882
51 16L 0.8875
52 8QB 0.8870
53 IYX 0.8868
54 3Q0 0.8866
55 W64 0.8845
56 80R 0.8841
57 TVC 0.8835
58 L43 0.8827
59 LU2 0.8824
60 Q92 0.8808
61 1UR 0.8804
62 BUN 0.8793
63 BER 0.8789
64 EBB 0.8788
65 N5B 0.8788
66 785 0.8787
67 R3S 0.8786
68 EXI 0.8779
69 EEY 0.8779
70 EU2 0.8774
71 7CE 0.8771
72 123 0.8769
73 F5N 0.8768
74 JV5 0.8765
75 FXX 0.8765
76 IRH 0.8763
77 950 0.8759
78 C95 0.8759
79 OT4 0.8757
80 499 0.8753
81 W2E 0.8748
82 E98 0.8747
83 1V0 0.8746
84 XZ1 0.8742
85 338 0.8739
86 1V8 0.8738
87 802 0.8732
88 16V 0.8725
89 1UT 0.8725
90 A3V 0.8724
91 SAK 0.8722
92 QUE 0.8719
93 OJ2 0.8707
94 H65 0.8705
95 55H 0.8700
96 0DJ 0.8699
97 UUL 0.8696
98 97K 0.8691
99 E8Z 0.8688
100 20P 0.8687
101 4VB 0.8684
102 FSE 0.8680
103 KVD 0.8667
104 FZ9 0.8666
105 6JP 0.8666
106 7G2 0.8664
107 BMU 0.8662
108 A45 0.8661
109 KLY 0.8656
110 K8W 0.8649
111 LD9 0.8641
112 OFI 0.8641
113 E92 0.8639
114 J8D 0.8638
115 68Q 0.8635
116 4KN 0.8631
117 29F 0.8626
118 4AJ 0.8624
119 4RG 0.8618
120 090 0.8597
121 AMP 0.8595
122 3MI 0.8593
123 A64 0.8586
124 AV7 0.8583
125 XAV 0.8565
126 GA6 0.8563
127 KSF 0.8563
128 OZG 0.8562
129 IMP 0.8557
130 9C8 0.8554
131 3XK 0.8549
132 MYC 0.8545
133 GBJ 0.8540
134 BRY 0.8517
135 8XT 0.8509
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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