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Receptor
PDB id Resolution Class Description Source Keywords
4UAA 0.86 Å EC: 7.-.-.- CTX-M-14 CLASS A BETA-LACTAMASE IN COMPLEX WITH A NON-COVALE INHIBITOR AT SUB-ANGSTROM RESOLUTION ESCHERICHIA COLI CTX-M-14 CLASS A BETA-LACTAMASE NON-COVALENT COMPLEX ULTRRESOLUTION HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: LIGAND-INDUCED PROTON TRANSFER AND LOW-BARRIER HYDR REVEALED BY X-RAY CRYSTALLOGRAPHY. J.AM.CHEM.SOC. V. 137 8086 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PO4 A:303;
B:305;
B:304;
B:303;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
94.971 O4 P [O-]P...
3GK A:302;
B:301;
A:301;
B:302;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
373.292 C16 H10 F3 N7 O c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4UAA 0.86 Å EC: 7.-.-.- CTX-M-14 CLASS A BETA-LACTAMASE IN COMPLEX WITH A NON-COVALE INHIBITOR AT SUB-ANGSTROM RESOLUTION ESCHERICHIA COLI CTX-M-14 CLASS A BETA-LACTAMASE NON-COVALENT COMPLEX ULTRRESOLUTION HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: LIGAND-INDUCED PROTON TRANSFER AND LOW-BARRIER HYDR REVEALED BY X-RAY CRYSTALLOGRAPHY. J.AM.CHEM.SOC. V. 137 8086 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 293 families.
1 4UAA - 3GK C16 H10 F3 N7 O c1cc(cc(c1....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 250 families.
1 4UAA - 3GK C16 H10 F3 N7 O c1cc(cc(c1....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 204 families.
1 4UAA - 3GK C16 H10 F3 N7 O c1cc(cc(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 3GK; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 3GK 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4UAA; Ligand: 3GK; Similar sites found with APoc: 6
This union binding pocket(no: 1) in the query (biounit: 4uaa.bio1) has 7 residues
No: Leader PDB Ligand Sequence Similarity
1 3QKT ANP 3.04183
2 4UIB GWX 3.80228
3 2AG4 LP3 6.70732
4 2AG4 OLA 6.70732
5 5K6A NAP 6.84411
6 4POW OP1 7.22433
Pocket No.: 2; Query (leader) PDB : 4UAA; Ligand: 3GK; Similar sites found with APoc: 39
This union binding pocket(no: 2) in the query (biounit: 4uaa.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 5EOB 5QQ None
2 4USI ATP None
3 1NU4 MLA None
4 4JF5 FLC 1.23457
5 3HUN ZZ7 1.90114
6 5K1F IMP 1.90114
7 4WGF HX2 1.95122
8 5QB1 F1C 2.46914
9 4ZFL 4NK 2.5641
10 5TPR NAD 2.6616
11 3ORK AGS 3.04183
12 6CGD GNP 3.04183
13 6CGD AKN 3.04183
14 3OV6 MK0 3.04183
15 1PI5 SM2 3.42205
16 4CS4 ANP 3.42205
17 4CS4 AXZ 3.42205
18 4CNK FAD 3.42205
19 3UEC ALA ARG TPO LYS 3.42466
20 4JBL MET 3.80228
21 1I0B PEL 3.80228
22 1YQS BSA 4.18251
23 4KQR VPP 4.18251
24 1RHC F42 ACN 4.56274
25 2EFX NFA 4.56274
26 3W8X FAD 4.56274
27 5TG5 JW8 4.89796
28 3IHB GLU 7.22433
29 5EXE 5SR 7.22433
30 1JOC ITP 8
31 4K91 SIN 8.36502
32 5ZA2 NXL 9.12547
33 2WGV CIT 10.0806
34 2VGK REZ 10.2662
35 3NOJ PYR 13.0252
36 5GM9 CBK 15.0235
37 5TVF PUT 21.1765
38 5TVM PUT 21.1765
39 4OKE AMP 23.2143
Pocket No.: 3; Query (leader) PDB : 4UAA; Ligand: 3GK; Similar sites found with APoc: 10
This union binding pocket(no: 3) in the query (biounit: 4uaa.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 4YNU FAD 3.42205
2 3W8X FTK 4.56274
3 1NNU NAD 5
4 1NNU TCT 5
5 3LF0 ATP 6.14035
6 3IES M24 10.2662
7 5K2M ADP 13.2075
8 6C8X BVR 14.1414
9 5EYK 5U5 15.2542
10 1VEM GLC GLC 21.673
Pocket No.: 4; Query (leader) PDB : 4UAA; Ligand: 3GK; Similar sites found with APoc: 1
This union binding pocket(no: 4) in the query (biounit: 4uaa.bio2) has 7 residues
No: Leader PDB Ligand Sequence Similarity
1 1F2U ATP 8.72483
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