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Receptor
PDB id Resolution Class Description Source Keywords
3HVF 1.5 Å EC: 3.5.2.6 X-RAY CRYSTALLOGRAPHIC STRUCTURE OF CTX-M-9 S70G IN COMPLEX HYDROLYZED BENZYLPENICILLIN ESCHERICHIA COLI BETA-LACTAMASE BLSE CTX-M-9 B-LACTAM PENICILLIN BENZYLPENICILLIN HYDROLASE
Ref.: STRUCTURAL INSIGHTS INTO SUBSTRATE RECOGNITION AND EXPULSION IN CTX-M ENZYMES. J.MOL.BIOL. V. 400 108 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PNK A:301;
B:302;
Valid;
Valid;
none;
none;
submit data
352.405 C16 H20 N2 O5 S CC1([...
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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 (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 38 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 3G31 Ki = 1.3 mM GF1 C12 H15 N O4 C[C@@H](C(....
5 3G34 Ki = 1.1 mM 1CE C12 H12 N6 O S C1CCc2c(c3....
6 3HLW - CE3 C16 H17 N5 O7 S2 CC(=O)OCC1....
7 3G30 Ki = 3.1 mM G30 C11 H9 F2 N O3 c1cc(c(cc1....
8 6CYQ - CE4 C14 H15 N5 O6 S2 CO/N=C(/c1....
9 3HVF - PNK C16 H20 N2 O5 S CC1([C@@H]....
10 3G32 Ki = 0.194 mM 3G3 C11 H9 N5 O2 c1ccc2c(c1....
11 3G2Z Ki = 4.4 mM GZ2 C7 H9 N5 O C1CC(=CC(=....
12 6BU3 Ki = 0.28 uM 3GK C16 H10 F3 N7 O c1cc(cc(c1....
13 3G35 Ki = 0.021 mM F13 C14 H10 F N5 O c1cc(cc(c1....
70% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 32 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 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....
50% Homology Family (42)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 5EOE - CIT C6 H8 O7 C(C(=O)O)C....
2 5EOO - CIT C6 H8 O7 C(C(=O)O)C....
3 3BFF - FPM C12 H15 N O5 S C[C@H]([C@....
4 5UJ3 - CE4 C14 H15 N5 O6 S2 CO/N=C(/c1....
5 5UJ4 - SFR C12 H17 N O6 S C[C@H]([C@....
6 6B68 - 9F2 C18 H18 N8 O7 S3 CN1C(=NC(=....
7 6B6F - 9F2 C18 H18 N8 O7 S3 CN1C(=NC(=....
8 6B69 - 9F2 C18 H18 N8 O7 S3 CN1C(=NC(=....
9 6B6A - 9F2 C18 H18 N8 O7 S3 CN1C(=NC(=....
10 4QB8 - 1TE C16 H21 N3 O4 S2 C[C@@H]1[C....
11 6B6C - 9F2 C18 H18 N8 O7 S3 CN1C(=NC(=....
12 6B6D - 9F2 C18 H18 N8 O7 S3 CN1C(=NC(=....
13 3NY4 - SMX C18 H18 N6 O5 S2 Cn1c(nnn1)....
14 6B6E - 9F2 C18 H18 N8 O7 S3 CN1C(=NC(=....
15 6CYU - CE4 C14 H15 N5 O6 S2 CO/N=C(/c1....
16 5TWE - CAZ C17 H19 N5 O7 S2 CC(C)(C(=O....
17 4XXR - JSC C22 H17 N2 O6 Ru S CC1([C@@H]....
18 3G31 Ki = 1.3 mM GF1 C12 H15 N O4 C[C@@H](C(....
19 3G34 Ki = 1.1 mM 1CE C12 H12 N6 O S C1CCc2c(c3....
20 3HLW - CE3 C16 H17 N5 O7 S2 CC(=O)OCC1....
21 3G30 Ki = 3.1 mM G30 C11 H9 F2 N O3 c1cc(c(cc1....
22 6CYQ - CE4 C14 H15 N5 O6 S2 CO/N=C(/c1....
23 3HVF - PNK C16 H20 N2 O5 S CC1([C@@H]....
24 3G32 Ki = 0.194 mM 3G3 C11 H9 N5 O2 c1ccc2c(c1....
25 3G2Z Ki = 4.4 mM GZ2 C7 H9 N5 O C1CC(=CC(=....
26 6BU3 Ki = 0.28 uM 3GK C16 H10 F3 N7 O c1cc(cc(c1....
27 3G35 Ki = 0.021 mM F13 C14 H10 F N5 O c1cc(cc(c1....
28 5FQJ - 6NT C6 H4 N4 O2 c1cc2c(cc1....
29 5FQK Kd = 15.8 uM 6NT C6 H4 N4 O2 c1cc2c(cc1....
30 5NE2 Ki = 84 pM DGL C5 H9 N O4 C(CC(=O)O)....
31 2ZD8 - MER C17 H27 N3 O5 S C[C@@H]1[C....
32 1VM1 - TAZ C10 H12 N4 O5 S C[C@@]1([C....
33 3MKE - CZ6 C16 H25 B N4 O6 S B1(O[C@H](....
34 4FH2 - 0RN C8 H11 N O5 S CC1([C@@H]....
35 3SOI - CIT C6 H8 O7 C(C(=O)O)C....
36 2Y91 - 98J C5 H8 O4 C(CO)C(=O)....
37 1PZP Ki = 480 uM FTA C16 H13 N7 c1ccc(cc1)....
38 1PZO Ki = 460 uM CBT C15 H13 Cl2 N5 c1cc(ccc1C....
39 1NY0 - NBF C14 H16 B N O4 B(CNC(=O)c....
40 1NXY - SM2 C14 H14 B N O5 S B([C@H](c1....
41 3P98 - CIT C6 H8 O7 C(C(=O)O)C....
42 1W7F - ICT C6 H8 O7 C([C@@H]([....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PNK; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 PNK 1 1
2 ZZ7 0.569444 0.9
3 JSE 0.512821 0.727273
4 JSC 0.512821 0.727273
5 0RM 0.506667 0.803571
6 G26 0.488889 0.827586
7 0WO 0.488095 0.737705
8 VPP 0.442105 0.661972
9 AIX 0.402439 0.88
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: 45
This union binding pocket(no: 1) in the query (biounit: 6bu3.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 4USI ATP None
2 1NU4 MLA None
3 2CUN 3PG 1.52672
4 1EI6 PPF 1.52672
5 3ORK AGS 1.9084
6 5EOB 5QQ 1.9084
7 4WGF HX2 1.95122
8 4CS4 ANP 2.29008
9 4CS4 AXZ 2.29008
10 4P5Z Q7M 2.29008
11 4ZFL 4NK 2.5641
12 5TPR NAD 2.67176
13 3OV6 MK0 2.67176
14 6CGD GNP 3.05344
15 6CGD AKN 3.05344
16 3UEC ALA ARG TPO LYS 3.42466
17 4CNK FAD 3.43511
18 5M67 ADE 3.81679
19 4JBL MET 3.81679
20 5LI1 ANP 3.81679
21 1YQS BSA 4.19847
22 4KQR VPP 4.19847
23 1L7N AF3 4.2654
24 1L7N ALF 4.2654
25 1DQS NAD 4.58015
26 1RHC F42 ACN 4.58015
27 3AI3 SOE 4.58015
28 4TXJ THM 4.96183
29 3UDZ ADP 5.07099
30 4K91 SIN 5.34351
31 6G28 AR6 5.72519
32 2EFX NFA 6.48855
33 5WL1 D3D 7.07071
34 3HUN ZZ7 7.25191
35 3IHB GLU 7.25191
36 1JOC ITP 8
37 2VGK REZ 10.3053
38 5GM9 CBK 10.3286
39 4LRJ ANP 10.6509
40 2ZRU FMN 10.687
41 3IES M24 10.687
42 5EYK 5U5 15.2542
43 5TVM PUT 21.1765
44 5TVF PUT 21.1765
45 4OKE AMP 23.2143
Pocket No.: 2; Query (leader) PDB : 6BU3; Ligand: 3GK; Similar sites found with APoc: 1
This union binding pocket(no: 2) in the query (biounit: 6bu3.bio2) has 6 residues
No: Leader PDB Ligand Sequence Similarity
1 5O0X FAD 6.48855
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: 4
This union binding pocket(no: 4) in the query (biounit: 6bu3.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 5ULP KB1 3.05344
2 5BUK FAD 8.01527
3 1QM5 GLC GLC GLC PO4 SGC GLC 9.16031
4 1VEM GLC GLC 21.7557
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