Receptor
PDB id Resolution Class Description Source Keywords
3G31 1.7 Å EC: 3.5.2.6 CTX-M-9 CLASS A BETA-LACTAMASE COMPLEXED WITH COMPOUND 4 (GF 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 A:10;
A:9;
B:8;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
78.133 C2 H6 O S CS(=O...
GF1 A:1;
A:2;
A:4;
B:3;
B:5;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
Ki = 1.3 mM
237.252 C12 H15 N O4 C[C@@...
PO4 A:6;
B:7;
Invalid;
Invalid;
none;
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: GF1; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 GF1 1 1
2 JWB 0.458333 0.863636
Similar Ligands (3D)
Ligand no: 1; Ligand: GF1; Similar ligands found: 87
No: Ligand Similarity coefficient
1 S8A 0.9030
2 NAG 0.8991
3 SIZ 0.8947
4 9KZ 0.8931
5 4RU 0.8888
6 KMY 0.8884
7 ZPF 0.8876
8 GJP 0.8868
9 ST2 0.8862
10 NGA 0.8845
11 QMR 0.8817
12 S0G 0.8806
13 NDG 0.8800
14 LTM 0.8788
15 3N1 0.8787
16 A2G 0.8785
17 535 0.8783
18 2C2 0.8782
19 0J4 0.8782
20 46M 0.8779
21 KPQ 0.8772
22 3XR 0.8767
23 S7J 0.8753
24 27B 0.8750
25 4NP 0.8745
26 GDL 0.8740
27 IPD 0.8738
28 EYV 0.8732
29 TRP 0.8728
30 78U 0.8728
31 BM3 0.8719
32 CEG 0.8716
33 2L3 0.8708
34 QBP 0.8697
35 FBF 0.8697
36 ALX 0.8695
37 39U 0.8691
38 PA5 0.8686
39 P4F 0.8679
40 Z13 0.8677
41 DJN 0.8672
42 CIT 0.8671
43 PMP 0.8660
44 9FL 0.8656
45 6FB 0.8653
46 2K8 0.8652
47 4I8 0.8651
48 0J5 0.8648
49 BGN 0.8647
50 E01 0.8642
51 3AE 0.8640
52 OCZ 0.8633
53 9BF 0.8631
54 36E 0.8631
55 LR5 0.8628
56 BIO 0.8623
57 F34 0.8620
58 AAN 0.8620
59 KYA 0.8617
60 2FX 0.8615
61 8VR 0.8613
62 12T 0.8611
63 DNA 0.8604
64 H5B 0.8603
65 54X 0.8602
66 APS 0.8597
67 1WC 0.8593
68 54Z 0.8590
69 4NS 0.8590
70 HBO 0.8589
71 BHQ 0.8580
72 H4B 0.8579
73 3R4 0.8578
74 4I5 0.8575
75 289 0.8573
76 CTE 0.8568
77 N91 0.8567
78 0JD 0.8565
79 CH9 0.8562
80 68A 0.8554
81 CTN 0.8544
82 3VX 0.8541
83 ST1 0.8540
84 5VL 0.8540
85 JVN 0.8539
86 657 0.8538
87 091 0.8518
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
APoc FAQ
Feedback