Receptor
PDB id Resolution Class Description Source Keywords
1QXA 2.5 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF SORTASE B COMPLEXED WITH GLY3 STAPHYLOCOCCUS AUREUS SORTASE TRANSPEPTIDASE CYSTEINE PROTEASE HYDROLASE
Ref.: THE STRUCTURE OF SORTASE B, A CYSTEINE TRANSPEPTIDA TETHERS SURFACE PROTEIN TO THE STAPHYLOCOCCUS AUREU WALL STRUCTURE V. 12 105 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ETM A:248;
 Invalid;
 none;
 submit data
120.236 C5 H14 N S C[N+]...
GLY GLY GLY B:245;
 Valid;
 none;
 submit data
174.18 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1QXA 2.5 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF SORTASE B COMPLEXED WITH GLY3 STAPHYLOCOCCUS AUREUS SORTASE TRANSPEPTIDASE CYSTEINE PROTEASE HYDROLASE
Ref.: THE STRUCTURE OF SORTASE B, A CYSTEINE TRANSPEPTIDA TETHERS SURFACE PROTEIN TO THE STAPHYLOCOCCUS AUREU WALL STRUCTURE V. 12 105 2004
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 312 families.
1 1QXA - GLY GLY GLY n/a n/a
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 261 families.
1 1QXA - GLY GLY GLY n/a n/a
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 1QXA - GLY GLY GLY n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: GLY GLY GLY; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 GLY GLY GLY 1 1
2 GLY ALA THR VAL 0.416667 0.931035
Similar Ligands (3D)
Ligand no: 1; Ligand: GLY GLY GLY; Similar ligands found: 233
No: Ligand Similarity coefficient
1 1H1 0.9292
2 GGG 0.9255
3 UN1 0.9251
4 7XA 0.9232
5 S7S 0.9225
6 SPD 0.9199
7 5TT 0.9172
8 8SZ 0.9164
9 GRQ 0.9148
10 EGV 0.9140
11 TEG 0.9121
12 HPL 0.9116
13 OCA 0.9110
14 64Z 0.9103
15 NNH 0.9096
16 7UC 0.9072
17 M1T 0.9063
18 DXP 0.9055
19 A98 0.9055
20 LLH 0.9045
21 011 0.9041
22 GVA 0.9038
23 BL0 0.9034
24 DZA 0.9029
25 ENV 0.9026
26 LPA 0.9024
27 NF3 0.9011
28 XOG 0.8995
29 CUW 0.8993
30 ZZU 0.8993
31 PML 0.8981
32 R5P 0.8979
33 E8U 0.8979
34 R52 0.8977
35 ARG 0.8975
36 X1R 0.8973
37 ENW 0.8969
38 GGB 0.8968
39 0L1 0.8968
40 7MW 0.8967
41 AG2 0.8962
42 4JK 0.8955
43 ILO 0.8952
44 DX5 0.8951
45 KNA 0.8947
46 5SP 0.8945
47 650 0.8941
48 CIR 0.8940
49 5OY 0.8934
50 YI6 0.8932
51 LYS 0.8925
52 DKA 0.8922
53 D10 0.8922
54 DEZ 0.8913
55 HNE 0.8911
56 88L 0.8907
57 EXY 0.8902
58 DVQ 0.8893
59 A5P 0.8893
60 LPB 0.8890
61 AHL 0.8886
62 PA5 0.8885
63 MLZ 0.8880
64 AHN 0.8874
65 DAR 0.8874
66 IAR 0.8874
67 NK5 0.8873
68 HL6 0.8864
69 4CF 0.8863
70 ODI 0.8857
71 E4P 0.8846
72 LXP 0.8844
73 9J6 0.8842
74 5DL 0.8840
75 RES 0.8840
76 DER 0.8837
77 LGT 0.8834
78 OHJ 0.8834
79 5XB 0.8834
80 A7N 0.8834
81 GCO 0.8832
82 4DI 0.8831
83 UA5 0.8830
84 RGP 0.8827
85 6C4 0.8821
86 HRG 0.8818
87 OJM 0.8814
88 OC9 0.8812
89 MKN 0.8810
90 LX1 0.8809
91 OYA 0.8808
92 NMH 0.8808
93 5RP 0.8805
94 FXY 0.8800
95 SSC 0.8799
96 6HN 0.8799
97 7O4 0.8797
98 AKG 0.8796
99 MF3 0.8795
100 NPI 0.8793
101 JX7 0.8792
102 DIA 0.8792
103 HL4 0.8791
104 N9M 0.8790
105 OJD 0.8789
106 OOG 0.8786
107 KQY 0.8781
108 TX4 0.8780
109 PCS 0.8779
110 MLY 0.8777
111 I58 0.8775
112 N6C 0.8773
113 D2G 0.8769
114 2QC 0.8767
115 MGB 0.8765
116 NWH 0.8764
117 SB7 0.8759
118 BHU 0.8756
119 AZM 0.8755
120 HAR 0.8754
121 HIS 0.8754
122 ALY 0.8753
123 58X 0.8752
124 HJD 0.8750
125 TYE 0.8748
126 37Z 0.8746
127 A7Q 0.8745
128 HPO 0.8744
129 Z13 0.8744
130 G14 0.8742
131 FOM 0.8742
132 DLT 0.8742
133 4TB 0.8741
134 5TO 0.8741
135 6C9 0.8740
136 ENO 0.8738
137 AE3 0.8737
138 6C5 0.8734
139 SOR 0.8734
140 DXG 0.8730
141 ONH 0.8729
142 5KJ 0.8727
143 1N5 0.8725
144 N9J 0.8719
145 SG3 0.8716
146 Q06 0.8716
147 N8C 0.8714
148 4AF 0.8711
149 MVH 0.8709
150 27K 0.8709
151 HLP 0.8708
152 HPN 0.8708
153 KMH 0.8707
154 CLT 0.8705
155 8AC 0.8705
156 TYR 0.8704
157 GLO 0.8703
158 C82 0.8703
159 API 0.8696
160 6FG 0.8695
161 3KJ 0.8690
162 36M 0.8690
163 L15 0.8689
164 ZYX 0.8685
165 4BF 0.8684
166 S7D 0.8684
167 R10 0.8683
168 KDG 0.8680
169 86L 0.8679
170 TYC 0.8678
171 0A9 0.8678
172 3VR 0.8675
173 K4V 0.8675
174 KAP 0.8675
175 STX 0.8675
176 CS2 0.8673
177 MHN 0.8673
178 DHM 0.8671
179 ACA 0.8669
180 LUQ 0.8666
181 2J3 0.8662
182 S0A 0.8661
183 GAE 0.8659
184 NFA 0.8658
185 PPN 0.8652
186 1PS 0.8651
187 0NX 0.8650
188 3W3 0.8650
189 PHI 0.8647
190 PHE 0.8645
191 S7A 0.8644
192 D1G 0.8644
193 41K 0.8643
194 PTB 0.8643
195 6L6 0.8642
196 PBN 0.8640
197 GNW 0.8639
198 3S9 0.8639
199 DE1 0.8636
200 5PV 0.8636
201 4FP 0.8635
202 3GZ 0.8633
203 3H2 0.8632
204 PH3 0.8631
205 Q9Z 0.8630
206 5H6 0.8629
207 7N8 0.8625
208 9SE 0.8625
209 SOJ 0.8623
210 EOU 0.8621
211 E79 0.8616
212 OKP 0.8616
213 1FD 0.8614
214 MTL 0.8613
215 DTY 0.8610
216 ODK 0.8605
217 T03 0.8602
218 3W6 0.8593
219 GOE 0.8588
220 RP5 0.8585
221 XI7 0.8581
222 IPE 0.8579
223 FM4 0.8573
224 3YP 0.8570
225 DED 0.8570
226 TAG 0.8567
227 EIP 0.8566
228 M3L 0.8566
229 SHV 0.8565
230 EQW 0.8550
231 PFF 0.8544
232 0XR 0.8530
233 S2G 0.8521
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1QXA; Ligand: GLY GLY GLY; 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: 1qxa.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
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