Receptor
PDB id Resolution Class Description Source Keywords
3HUN 2 Å EC: 3.4.16.4 CRYSTAL STRUCTURE OF PENICILLIN BINDING PROTEIN 4 FROM STAPHYLOCOCCUS AUREUS COL IN COMPLEX WITH AMPICILLIN STAPHYLOCOCCUS AUREUS PENICILLIN BINDING PROTEIN 4 AMPICILLIN BETA-LACTAMASE SERINE TYPE D-ALA D-ALA-CARBOXYPEPTIDASE ANTIBIOTICS
Ref.: MOLECULAR BASIS FOR THE ROLE OF STAPHYLOCOCCUS AUREUS PENICILLIN BINDING PROTEIN 4 IN ANTIMICROBIAL RESISTANCE J.BACTERIOL. 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZZ7 A:501;
B:501;
Valid;
Valid;
none;
none;
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367.42 C16 H21 N3 O5 S CC1([...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3HUN 2 Å EC: 3.4.16.4 CRYSTAL STRUCTURE OF PENICILLIN BINDING PROTEIN 4 FROM STAPHYLOCOCCUS AUREUS COL IN COMPLEX WITH AMPICILLIN STAPHYLOCOCCUS AUREUS PENICILLIN BINDING PROTEIN 4 AMPICILLIN BETA-LACTAMASE SERINE TYPE D-ALA D-ALA-CARBOXYPEPTIDASE ANTIBIOTICS
Ref.: MOLECULAR BASIS FOR THE ROLE OF STAPHYLOCOCCUS AUREUS PENICILLIN BINDING PROTEIN 4 IN ANTIMICROBIAL RESISTANCE J.BACTERIOL. 2009
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 3HUM - CEW C14 H19 N5 O5 S2 CC1=C(N[C@....
2 3HUN - ZZ7 C16 H21 N3 O5 S CC1([C@@H]....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 3HUM - CEW C14 H19 N5 O5 S2 CC1=C(N[C@....
2 3HUN - ZZ7 C16 H21 N3 O5 S CC1([C@@H]....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3HUM - CEW C14 H19 N5 O5 S2 CC1=C(N[C@....
2 3HUN - ZZ7 C16 H21 N3 O5 S CC1([C@@H]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ZZ7; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 ZZ7 1 1
2 AIX 0.633803 0.978261
3 PNK 0.569444 0.9
4 VPP 0.533333 0.642857
5 0RM 0.5 0.849057
6 0WO 0.482353 0.775862
7 AXL 0.481013 0.918367
8 AIC 0.439024 0.803571
9 PN1 0.439024 0.803571
10 JSC 0.416667 0.656716
11 JSE 0.416667 0.656716
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3HUN; Ligand: ZZ7; Similar sites found: 32
This union binding pocket(no: 1) in the query (biounit: 3hun.bio2) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3G35 F13 0.000002258 0.60203 1.90114
2 3G2Y GF4 0.000001289 0.4957 1.90114
3 4DDS 0J7 0.0001798 0.4892 1.90114
4 4DE0 0JB 0.0001556 0.489 1.90114
5 4DDY DN6 0.0001825 0.48889 1.90114
6 4DE1 0J6 0.0002129 0.48865 1.90114
7 4DE3 DN8 0.0002516 0.48515 1.90114
8 4DE2 DN3 0.0001901 0.48487 1.90114
9 4UAA 3GK 0.0002441 0.48284 1.90114
10 4UA7 3GK 0.0002659 0.48106 1.90114
11 4NES UD1 0.01597 0.40612 2.13904
12 2ZD8 MER 0.000149 0.5042 2.26415
13 1W7F ICT 0.000007051 0.5408 2.60586
14 2Y91 98J 0.00001784 0.45685 3.01887
15 4ZH7 FUC GAL NAG GAL FUC 0.006589 0.41428 3.09051
16 3NY4 SMX 0.00002866 0.53371 3.77358
17 5DTK 5F3 0.00008176 0.50227 4.15094
18 2ED4 FAD 0.03495 0.40074 5.36913
19 4KQR VPP 0.001654 0.45494 5.73951
20 5NE2 DGL 0.0000005883 0.50721 6.83453
21 1PZO CBT 0.0001169 0.54299 7.22433
22 5UJ3 CE4 0.0002714 0.49141 7.24138
23 5K1F IMP 0.001124 0.42831 7.37705
24 4GYS MLI 0.004786 0.41184 7.94702
25 3COW 52H 0.03785 0.41468 8.30565
26 1X54 4AD 0.02781 0.40191 8.98618
27 5TG5 JW8 0.000269 0.45549 9.79592
28 4JF5 FLC 0.00009952 0.50457 11.1111
29 2WGV CIT 0.0000007898 0.54438 13.7097
30 1PI5 SM2 0.003773 0.46609 14.8045
31 2RC8 DSN 0.01222 0.4074 19.0476
32 5EOO CIT 0.000002911 0.59844 21.5094
Pocket No.: 2; Query (leader) PDB : 3HUN; Ligand: ZZ7; Similar sites found: 18
This union binding pocket(no: 2) in the query (biounit: 3hun.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4A0M NAD 0.03322 0.40947 1.54525
2 1QF5 GDP 0.02548 0.43169 1.85615
3 5DEX GLY 0.009703 0.4052 2.05479
4 4I8P NAD 0.02222 0.42311 2.20751
5 3CZ7 ACO 0.01598 0.42223 2.47253
6 2WOJ ADP ALF 0.03732 0.40132 2.54237
7 4N02 FNR 0.03397 0.40238 3.36134
8 5BZ4 COA 0.02326 0.40543 3.9312
9 2EXX NAP 0.03794 0.41091 4.24837
10 4CP8 MLI 0.004938 0.41992 4.63576
11 2ZFN ACO 0.02054 0.41494 4.85651
12 3FV1 DYH 0.01954 0.41697 5.85938
13 3I7V B4P 0.02886 0.42164 5.97015
14 2EFX NFA 0.01854 0.40241 6.33609
15 5CMK GLU 0.02667 0.4065 6.62252
16 2EIX FAD 0.04223 0.40315 6.62252
17 3BIY 01K 0.01923 0.41459 7.89474
18 4WT2 3UD 0.04111 0.40321 44.7619
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