Receptor
PDB id Resolution Class Description Source Keywords
3ITA 1.8 Å EC: 3.4.16.4 CRYSTAL STRUCTURE OF PENICILLIN-BINDING PROTEIN 6 (PBP6) FROM E. COLI IN ACYL-ENZYME COMPLEX WITH AMPICILLIN ESCHERICHIA COLI PPENICILLIN-BINDING PROTEIN BP6 DD-CARBOXYPEPTIDASE PEPTIDOGLYCAN AMPICILLIN ACYL-ENZYME COMPLEX CARBOXYPEPTIDASE CELL INNER MEMBRANE CELL MEMBRANE CELL SHAPE CELL WALL BIOGENESIS/DEGRADATION HYDROLASE MEMBRANE PEPTIDOGLYCAN SYNTHESIS PROTEASE
Ref.: CRYSTAL STRUCTURES OF PENICILLIN-BINDING PROTEIN 6 FROM ESCHERICHIA COLI. J.AM.CHEM.SOC. V. 131 14345 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AIC D:501;
Valid;
none;
submit data
349.405 C16 H19 N3 O4 S CC1([...
AIX A:500;
Invalid;
none;
submit data
351.421 C16 H21 N3 O4 S CC1([...
SO4 A:353;
B:353;
B:354;
C:353;
C:354;
C:355;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3ITA 1.8 Å EC: 3.4.16.4 CRYSTAL STRUCTURE OF PENICILLIN-BINDING PROTEIN 6 (PBP6) FROM E. COLI IN ACYL-ENZYME COMPLEX WITH AMPICILLIN ESCHERICHIA COLI PPENICILLIN-BINDING PROTEIN BP6 DD-CARBOXYPEPTIDASE PEPTIDOGLYCAN AMPICILLIN ACYL-ENZYME COMPLEX CARBOXYPEPTIDASE CELL INNER MEMBRANE CELL MEMBRANE CELL SHAPE CELL WALL BIOGENESIS/DEGRADATION HYDROLASE MEMBRANE PEPTIDOGLYCAN SYNTHESIS PROTEASE
Ref.: CRYSTAL STRUCTURES OF PENICILLIN-BINDING PROTEIN 6 FROM ESCHERICHIA COLI. J.AM.CHEM.SOC. V. 131 14345 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 3ITA - AIC C16 H19 N3 O4 S CC1([C@@H]....
2 3ITB - AMV ALA FGA LYS DAL DAL n/a n/a
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 3ITA - AIC C16 H19 N3 O4 S CC1([C@@H]....
2 3ITB - AMV ALA FGA LYS DAL DAL n/a n/a
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4K91 - SIN C4 H6 O4 O=C([O-])C....
2 3ITA - AIC C16 H19 N3 O4 S CC1([C@@H]....
3 3ITB - AMV ALA FGA LYS DAL DAL n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: AIC; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 AIC 1 1
2 PN1 1 1
3 PNN 0.565789 0.898305
4 IP1 0.5 0.84127
5 ZZ7 0.439024 0.803571
6 AIX 0.428571 0.818182
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3ITA; Ligand: AIC; Similar sites found: 47
This union binding pocket(no: 1) in the query (biounit: 3ita.bio4) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3IS2 FAD 0.02343 0.41424 None
2 1G9J BGC SGC BGC SGC BGC SGC BGC SGC 0.03792 0.43635 1.70455
3 5HES 032 0.007731 0.44465 1.9544
4 5ETJ IM5 0.03376 0.42059 2.16049
5 1GAW FAD 0.009212 0.42806 2.2293
6 1Q7E MET 0.01135 0.42763 2.27273
7 4AF0 IMP 0.01686 0.41157 2.27273
8 2Y4O DLL 0.03812 0.40116 2.55682
9 5J75 6GQ 0.0218 0.40151 2.65152
10 1GVE NAP 0.04169 0.41851 2.75229
11 1RC0 KT5 0.02669 0.4034 2.87081
12 2C91 NAP 0.03666 0.4227 2.95858
13 4G1V FAD 0.02552 0.41275 3.125
14 2RDT 2RD 0.04868 0.40579 3.125
15 1Y0G 8PP 0.02867 0.40846 3.14136
16 2RCA GLY 0.0053 0.41749 3.42466
17 2QE0 NAP 0.01156 0.42902 3.69318
18 4JWH SAH 0.02782 0.41169 3.83387
19 1QFY FAD 0.01196 0.44301 3.8961
20 1QFY NAP 0.01196 0.44301 3.8961
21 5JKG 6LF 0.04382 0.4075 4.18006
22 1GQG DCD 0.007637 0.43153 4.57143
23 4TXJ THM 0.01617 0.41647 4.72973
24 4IS0 1R4 0.03368 0.40716 4.97925
25 5IH9 6BF 0.009986 0.45133 5.07463
26 1KUV CA5 0.02113 0.41589 5.31401
27 4E90 7RG 0.004188 0.43857 5.47112
28 1MJJ HAL 0.02571 0.40192 5.47945
29 2P1M IHP 0.02437 0.41029 5.625
30 2RKV COA 0.009446 0.43736 5.68182
31 4QGE 35O 0.003715 0.42923 5.96591
32 2Y6Q FAD 0.02728 0.40159 5.96591
33 3I7V B4P 0.0003476 0.49542 5.97015
34 2IV2 MGD 0.009898 0.43497 6.25
35 1U1F 183 0.01663 0.43217 6.64062
36 3GBR PRP 0.02482 0.41348 6.66667
37 1LO8 4CA 0.02177 0.4272 7.0922
38 4WW7 AMP 0.005151 0.42339 7.27969
39 3D91 REM 0.02846 0.4282 7.33138
40 4KVX ACO 0.04364 0.4085 8.97436
41 5EYP LOC 0.02201 0.40782 9.09091
42 5FLJ QUE 0.02207 0.4027 9.67742
43 1EB1 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 0.0118 0.4146 10.1167
44 4J36 FAD 0.02253 0.4138 10.2273
45 3QXV MTX 0.003298 0.44258 15.0794
46 3BEJ MUF 0.01534 0.41228 16
47 3EWC MCF 0.03587 0.40453 16.1932
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