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Receptor
PDB id Resolution Class Description Source Keywords
3HUN 2 Å EC: 3.4.16.4 CRYSTAL STRUCTURE OF PENICILLIN BINDING PROTEIN 4 FROM STAPH AUREUS COL IN COMPLEX WITH AMPICILLIN STAPHYLOCOCCUS AUREUS PENICILLIN BINDING PROTEIN 4 AMPICILLIN BETA-LACTAMASE SED-ALA D-ALA-CARBOXYPEPTIDASE ANTIBIOTICS HYDROLASE-ANTIBCOMPLEX
Ref.: MOLECULAR BASIS FOR THE ROLE OF STAPHYLOCOCCUS AURE PENICILLIN BINDING PROTEIN 4 IN ANTIMICROBIAL RESIS 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 STAPH AUREUS COL IN COMPLEX WITH AMPICILLIN STAPHYLOCOCCUS AUREUS PENICILLIN BINDING PROTEIN 4 AMPICILLIN BETA-LACTAMASE SED-ALA D-ALA-CARBOXYPEPTIDASE ANTIBIOTICS HYDROLASE-ANTIBCOMPLEX
Ref.: MOLECULAR BASIS FOR THE ROLE OF STAPHYLOCOCCUS AURE PENICILLIN BINDING PROTEIN 4 IN ANTIMICROBIAL RESIS J.BACTERIOL. 2009
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 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 8 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 7 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 PN1 0.439024 0.803571
9 AIC 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 with APoc: 55
This union binding pocket(no: 1) in the query (biounit: 3hun.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 3BJE URA 1.43266
2 3G2Y GF4 1.90114
3 4DE0 0JB 1.90114
4 4DE2 DN3 1.90114
5 4UAA 3GK 1.90114
6 4DDS 0J7 1.90114
7 4DDY DN6 1.90114
8 4UA7 3GK 1.90114
9 4DE1 0J6 1.90114
10 4DE3 DN8 1.90114
11 6BT6 3GK 1.90114
12 5DEX GLY 2.05479
13 4NES UD1 2.13904
14 5VN0 FAD 2.20751
15 5ZA2 NXL 2.25989
16 2ZD8 MER 2.26415
17 4LY9 S6P 2.42826
18 4LY9 1YY 2.42826
19 1W7F ICT 2.60586
20 2Y91 98J 3.01887
21 5ORG 6DB 3.04183
22 3VV5 SLZ 3.07692
23 4ZH7 FUC GAL NAG GAL FUC 3.09051
24 3UEC ALA ARG TPO LYS 3.42466
25 3IHB GLU 3.53201
26 5VKM GAL SIA 3.7037
27 3NY4 SMX 3.77358
28 3R6K FUC GAL GLA 3.93443
29 2WOX NDP 4.41501
30 5QB1 F1C 4.52675
31 4CP8 MLI 4.63576
32 5A1S FLC 4.63576
33 6FX2 FUC C4W NAG BMA MAN NAG GAL 4.65116
34 2RCU BUJ 5.07726
35 2RCA GLY 5.13699
36 2ED4 FAD 5.36913
37 4KQR VPP 5.73951
38 5NE2 DGL 6.83453
39 1PZO CBT 7.22433
40 5UJ3 CE4 7.24138
41 6BU3 3GK 7.25191
42 6AMI TRP 7.32323
43 5K1F IMP 7.37705
44 4GYS MLI 7.94702
45 3RHJ NAP 7.94702
46 3COW 52H 8.30565
47 1X54 4AD 8.98618
48 5TG5 JW8 9.79592
49 4JF5 FLC 11.1111
50 3WUD GLC GAL 11.7647
51 2WGV CIT 13.7097
52 5NIU 8YZ 14.0625
53 1PI5 SM2 14.8045
54 2RC8 DSN 19.0476
55 5EOO CIT 21.5094
Pocket No.: 2; Query (leader) PDB : 3HUN; Ligand: ZZ7; Similar sites found with APoc: 35
This union binding pocket(no: 2) in the query (biounit: 3hun.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 4I3V NAD 1.3245
2 4A0M NAD 1.54525
3 1QF5 GDP 1.85615
4 1QF5 RPL 1.85615
5 4KWI NAP 1.90114
6 4I8P NAD 2.20751
7 3CZ7 ACO 2.47253
8 2WOJ ADP ALF 2.54237
9 1OX5 1PR 3.31126
10 4N02 FNR 3.36134
11 5BZ4 COA 3.9312
12 4I4Z 2NE 4
13 1ZH8 NAP 4.11765
14 1EP2 ORO 4.21456
15 1EP2 FMN 4.21456
16 2EXX NAP 4.24837
17 4POW OP1 4.5283
18 2ZFN ACO 4.85651
19 1P4A PCP 5.61404
20 5IUW IAC 5.73951
21 5IUW NAD 5.73951
22 3FV1 DYH 5.85938
23 3I7V B4P 5.97015
24 2EFX NFA 6.33609
25 5CMK GLU 6.62252
26 2EIX FAD 6.62252
27 2Y5D NAP 6.62252
28 5O4J SAH 6.93431
29 1B1C FMN 7.18232
30 4I42 1HA 7.36842
31 3LJU IP9 7.51295
32 3BIY 01K 7.89474
33 5C2F JTH 8.27338
34 5Z99 SLB 11.9205
35 4WT2 3UD 44.7619
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