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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) FRO IN ACYL-ENZYME COMPLEX WITH AMPICILLIN ESCHERICHIA COLI PPENICILLIN-BINDING PROTEIN BP6 DD-CARBOXYPEPTIDASE PEPTIAMPICILLIN ACYL-ENZYME COMPLEX CARBOXYPEPTIDASE CELL INNMEMBRANE CELL MEMBRANE CELL SHAPE CELL WALL BIOGENESIS/DEGRADATION HYDROLASE MEMBRANE PEPTIDOGLYCAN SYNTHESIS PROTEASE
Ref.: CRYSTAL STRUCTURES OF PENICILLIN-BINDING PROTEIN 6 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) FRO IN ACYL-ENZYME COMPLEX WITH AMPICILLIN ESCHERICHIA COLI PPENICILLIN-BINDING PROTEIN BP6 DD-CARBOXYPEPTIDASE PEPTIAMPICILLIN ACYL-ENZYME COMPLEX CARBOXYPEPTIDASE CELL INNMEMBRANE CELL MEMBRANE CELL SHAPE CELL WALL BIOGENESIS/DEGRADATION HYDROLASE MEMBRANE PEPTIDOGLYCAN SYNTHESIS PROTEASE
Ref.: CRYSTAL STRUCTURES OF PENICILLIN-BINDING PROTEIN 6 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 8 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 8 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 7 families.
1 4K91 - SIN C4 H6 O4 C(CC(=O)O)....
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 PN1 1 1
2 AIC 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 with APoc: 157
This union binding pocket(no: 1) in the query (biounit: 3ita.bio4) has 9 residues
No: Leader PDB Ligand Sequence Similarity
1 3IS2 FAD None
2 3T50 FMN None
3 3D72 FAD None
4 1JIL 485 0.852273
5 1X8X TYR 0.931677
6 4ONA UW1 1.42045
7 2PID YSA 1.68539
8 1G9J BGC SGC BGC SGC BGC SGC BGC SGC 1.70455
9 1V8B NAD 1.70455
10 3LXN MI1 1.88679
11 4F9U PBD 1.92308
12 5HES 032 1.9544
13 1D6H COA 1.98864
14 4AVO BGC BGC BGC BGC BGC BGC 1.98864
15 5ETJ IM5 2.16049
16 4GXQ ATP 2.17391
17 1GAW FAD 2.2293
18 1Q7E MET 2.27273
19 5TA6 79D 2.27273
20 4AF0 IMP 2.27273
21 4LRL TTP 2.27273
22 3LXK MI1 2.44648
23 4JTA NAP 2.55682
24 2Y4O DLL 2.55682
25 5LYH 7B8 2.59067
26 5J75 6GQ 2.65152
27 3E2M E2M 2.7027
28 1GVE NAP 2.75229
29 4X9M FAD 2.84091
30 3WO0 ADP 2.84091
31 3WO0 ALA 2.84091
32 1HKK NAA NAA AMI 2.84091
33 1RC0 KT5 2.87081
34 5NKN LOC 2.87356
35 2C91 NAP 2.95858
36 5O2D 9HH 3
37 5FVJ ACO 3.01205
38 4G1V FAD 3.125
39 2RDT 2RD 3.125
40 1Y0G 8PP 3.14136
41 4BFW ZVW 3.14465
42 5GLN XYS 3.19767
43 5GLN XYP XYP XYP 3.19767
44 3AB4 LYS 3.37079
45 1OPK P16 3.40909
46 2RCA GLY 3.42466
47 5VM6 9EG 3.64964
48 3WBD SIA SIA SIA SIA SIA SIA SIA 3.65854
49 2VZZ SCA 3.66972
50 2QE0 NAP 3.69318
51 2BP1 NDP 3.69318
52 5YJS SAL 3.69318
53 4JWH SAH 3.83387
54 1QFY FAD 3.8961
55 1QFY NAP 3.8961
56 4IXH IMP 3.97727
57 1IG0 VIB 4.07523
58 5JKG 6LF 4.18006
59 3IAL PR8 4.26136
60 4RI1 ACO 4.30108
61 5SVV FMN 4.37956
62 2XNJ FAD 4.51128
63 4WHZ 3NL 4.54545
64 5N9T 8QQ 4.54545
65 1YKJ FAD 4.54545
66 4R57 ACO 4.54545
67 1GQG DCD 4.57143
68 2AOU CQA 4.79452
69 5WM2 AMP 4.82955
70 5WM2 SAL 4.82955
71 4PYW ACE THR THR ALA ILE NH2 4.82955
72 3RMK BML 4.82955
73 2VHA GLU 4.87805
74 3TAY MN0 4.90798
75 4NW6 2NS 4.95356
76 4IS0 1R4 4.97925
77 1N71 COA 5
78 2PIE GLU LEU LYS TPO GLU ARG TYR 5.07246
79 5IH9 6BF 5.07463
80 6C99 EQY 5.10949
81 5LUN ARG 5.11364
82 5LUN OGA 5.11364
83 5ALC TIQ 5.12821
84 6BHV DQV 5.16605
85 6GVZ CHO 5.2459
86 1KUV CA5 5.31401
87 1D01 ACE MET LEU SER VAL GLU GLU GLU GLY 5.35714
88 2Z6D FMN 5.38462
89 1EU1 MGD 5.39773
90 4E90 7RG 5.47112
91 1MH5 HAL 5.47945
92 1MJJ HAL 5.47945
93 1I1D 16G 5.59006
94 1I1D COA 5.59006
95 2P1M IHP 5.625
96 2P1O NLA 5.625
97 2P1O IHP 5.625
98 2RIF AMP 5.67376
99 2RKV COA 5.68182
100 5YGE ACO 5.74713
101 3P7N FMN 5.81395
102 4QGE 35O 5.96591
103 2Y6Q FAD 5.96591
104 3I7V B4P 5.97015
105 4JE7 BB2 6.09137
106 1EWY FAD 6.12245
107 5HPZ 68G 6.14525
108 6GG9 FMN 6.17284
109 1AFS NAP 6.19195
110 2IV2 MGD 6.25
111 6F9G PUT 6.54206
112 4P5E N6P 6.57895
113 1U1F 183 6.64062
114 3GBR PRP 6.66667
115 3CW9 01A 6.81818
116 3CW9 AMP 6.81818
117 1LO8 4CA 7.0922
118 1G51 AMO 7.10227
119 4KXL 6C6 7.23684
120 4WW7 AMP 7.27969
121 3D91 REM 7.33138
122 5N81 8Q2 7.38636
123 2ZFZ ARG 7.59494
124 4K3H 1OM 7.62712
125 2YGN PCF 7.69231
126 1EXB NDP 7.76699
127 5V03 658 8.05369
128 4KVX ACO 8.97436
129 5LXT GTP 9.09091
130 1CEB AMH 9.09091
131 5EYP LOC 9.09091
132 3CF6 SP1 9.58084
133 5FLJ QUE 9.67742
134 1LSH PLD 9.71787
135 2WLG SOP 9.76744
136 6CEP NAD 9.88024
137 1EB1 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 10.1167
138 5CYV WCA 10.274
139 2FYU FDN 10.9091
140 5TT5 NAD 11.0795
141 5D48 L96 11.1842
142 3IGO ANP 11.3636
143 4WUJ FMN 11.5646
144 4GVS F4M 11.7089
145 3WCS MAN NAG GAL 12.2047
146 1NJR XYL 12.6761
147 2YGO PCF 13.8298
148 4DZ1 DAL 13.8996
149 4HIA FMN 14.2045
150 6BVE PGA 14.6939
151 3QXV MTX 15.0794
152 3BEJ MUF 16
153 3EWC MCF 16.1932
154 5DRB 5FJ 17.5258
155 1WAP TRP 21.3333
156 1RDT L79 30.4348
157 6H0B UDP 37.5
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