Receptor
PDB id Resolution Class Description Source Keywords
6B69 2.2 Å EC: 3.5.2.6 BETA-LACTAMASE, 500MS TIMEPOINT, MIXED, SHARDS CRYSTAL FORM MYCOBACTERIUM TUBERCULOSIS (STRAIN ATCH37RV) BETA-LACTAMASE ANTIBIOTIC HYDROLASE-ANTIBIOTIC COMPLEX
Ref.: ENZYME INTERMEDIATES CAPTURED "ON THE FLY" BY MIX-A SERIAL CRYSTALLOGRAPHY. BMC BIOL. V. 16 59 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
9F2 A:302;
D:301;
B:301;
C:302;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
554.58 C18 H18 N8 O7 S3 CN1C(...
PO4 C:301;
A:301;
Invalid;
Invalid;
none;
none;
submit data
94.971 O4 P [O-]P...
CUG B:302;
Invalid;
none;
submit data
431.444 C14 H17 N5 O7 S2 CO/N=...
FZS D:302;
Invalid;
none;
submit data
399.445 C14 H17 N5 O5 S2 CO/N=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3NY4 1.22 Å EC: 3.5.2.6 CRYSTAL STRUCTURE OF BLAC-K73A BOUND WITH CEFAMANDOLE MYCOBACTERIUM TUBERCULOSIS PENICILLIN BINDING PROTEIN BETA-LACTAM COMPLEX HYDROLASE-ACOMPLEX
Ref.: STRUCTURES OF THE MICHAELIS COMPLEX (1.2 A) AND THE ACYL INTERMEDIATE (2.0 A) OF CEFAMANDOLE BOUND IN T SITES OF THE MYCOBACTERIUM TUBERCULOSIS BETA-LACTAM AND E166A MUTANTS. BIOCHEMISTRY V. 49 9685 2010
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 48 families.
1 6B68 - 9F2 C18 H18 N8 O7 S3 CN1C(=NC(=....
2 6B6F - 9F2 C18 H18 N8 O7 S3 CN1C(=NC(=....
3 6B69 - 9F2 C18 H18 N8 O7 S3 CN1C(=NC(=....
4 6B6A - 9F2 C18 H18 N8 O7 S3 CN1C(=NC(=....
5 4QB8 - 1TE C16 H21 N3 O4 S2 C[C@@H]1[C....
6 6B6C - 9F2 C18 H18 N8 O7 S3 CN1C(=NC(=....
7 6B6D - 9F2 C18 H18 N8 O7 S3 CN1C(=NC(=....
8 3NY4 - SMX C18 H18 N6 O5 S2 Cn1c(nnn1)....
9 6B6E - 9F2 C18 H18 N8 O7 S3 CN1C(=NC(=....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 41 families.
1 6B68 - 9F2 C18 H18 N8 O7 S3 CN1C(=NC(=....
2 6B6F - 9F2 C18 H18 N8 O7 S3 CN1C(=NC(=....
3 6B69 - 9F2 C18 H18 N8 O7 S3 CN1C(=NC(=....
4 6B6A - 9F2 C18 H18 N8 O7 S3 CN1C(=NC(=....
5 4QB8 - 1TE C16 H21 N3 O4 S2 C[C@@H]1[C....
6 6B6C - 9F2 C18 H18 N8 O7 S3 CN1C(=NC(=....
7 6B6D - 9F2 C18 H18 N8 O7 S3 CN1C(=NC(=....
8 3NY4 - SMX C18 H18 N6 O5 S2 Cn1c(nnn1)....
9 6B6E - 9F2 C18 H18 N8 O7 S3 CN1C(=NC(=....
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: 9F2; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 9F2 1 1
2 CE3 0.612613 0.890244
3 C04 0.487395 0.825581
4 KOV 0.422764 0.8
Similar Ligands (3D)
Ligand no: 1; Ligand: 9F2; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3NY4; Ligand: SMX; 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: 3ny4.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3NY4; Ligand: SMX; 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: 3ny4.bio1) has 5 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3NY4; Ligand: SMX; 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: 3ny4.bio1) has 51 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3NY4; Ligand: SMX; 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: 3ny4.bio1) has 1 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 3NY4; Ligand: SMX; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 3ny4.bio1) has 49 residues
No: Leader PDB Ligand Sequence Similarity
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