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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 253 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 209 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 173 families.
1 1QXA - GLY GLY GLY n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GLY GLY GLY; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 GLY GLY GLY 1 1
2 GLY ALA THR VAL 0.645161 0.965517
3 GLY GLY 0.416667 0.935484
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: 182
This union binding pocket(no: 1) in the query (biounit: 1qxa.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
1 5KHD C2E None
2 3COW 52H None
3 5AYV NAP 1.2766
4 4WP9 ZDA 1.69492
5 4H1V GNP 1.70213
6 4NON GDP 1.70213
7 2CDU FAD 1.70213
8 4MSG 2C6 1.84332
9 4BAS GNP 2.01005
10 4FJU NAI 2.12766
11 2BNE U5P 2.12766
12 3GYQ SAM 2.12766
13 4XOI GTP 2.22222
14 5H7K GDP 2.55319
15 1T5C ADP 2.55319
16 1WUU ANP 2.55319
17 3T34 GDP 2.55319
18 5BW4 SAM 2.55319
19 2BVN GNP 2.55319
20 3PC3 P1T 2.55319
21 1M3U KPL 2.55319
22 3IHG FAD 2.80374
23 3H2B SAH 2.95567
24 2C0U FAD NBT 2.96128
25 3QVV A3P 2.97872
26 3TM0 ANP 2.97872
27 3TM0 B31 2.97872
28 4M73 SAH 2.97872
29 5T9E NAP 2.97872
30 1IYK MIM 2.97872
31 5T9F TYR 2.97872
32 3NK7 SAM 2.97872
33 4WHZ 3NL 2.97872
34 2DXU BT5 2.97872
35 4KIB SAH 2.97872
36 5MDH NAD 2.97872
37 3WBF NAP 2.97872
38 4M73 M72 2.97872
39 5WKC FAD 2.97872
40 3WBF API 2.97872
41 5KSP GDP 3.15789
42 2WLG SOP 3.25581
43 1BG2 ADP 3.38462
44 3UBM COA 3.40426
45 6FDF SAH 3.40426
46 1U5R ATP 3.40426
47 5YU3 PRO 3.40426
48 5YU3 NAD 3.40426
49 6AU6 GDP 3.40426
50 5LLB 6YZ 3.40426
51 5OYH T99 3.62694
52 3LXR GDP 3.64583
53 5O1I 9GH 3.65297
54 4TTQ ATP 3.72093
55 2DT5 NAD 3.79147
56 4NZ6 DGL 3.82979
57 5FTW SAH 3.82979
58 5X20 NAD 3.82979
59 2Y65 ADP 3.82979
60 4P4T GDP 3.82979
61 3ZFD ANP 3.82979
62 4KBA 1QM 3.82979
63 5K0S 0OU 3.82979
64 4RD0 GDP 3.82979
65 2AHR NAP 3.82979
66 2D4V NAD 3.82979
67 6CDO ALA VAL GLY ILE GLY ALA VAL PHE 4.10959
68 5TKJ ALA VAL GLY ILE GLY ALA VAL PHE 4.10959
69 4CNE SAH 4.25532
70 5XVR TRH 4.25532
71 1I36 NAP 4.25532
72 5DEY 59T 4.25532
73 4LPS GDP 4.25532
74 1V08 NTZ 4.25532
75 1QAN SAH 4.25532
76 4CNG SAH 4.25532
77 1KK1 GNP 4.25532
78 5DY5 5GR 4.27632
79 4YDS ATP 4.38596
80 3P2E SAH 4.44444
81 4IZY 1J2 4.60705
82 1LVL NAD 4.68085
83 1YRB GDP 4.68085
84 2AJ4 ANP 4.68085
85 5LNQ CAA 4.68085
86 2QV6 GTP 4.68085
87 3WDX BGC BGC GLC 4.68085
88 3WDX BGC BGC BGC 4.68085
89 1UJ2 ADP 4.68085
90 1UJ2 C5P 4.68085
91 1VKJ A3P 4.68085
92 5WS9 AMP 4.68085
93 4A34 FUL 4.7619
94 2QQ0 TMP 4.8913
95 2QQ0 ADP 4.8913
96 2QQ0 ANP 4.8913
97 2QQ0 THM 4.8913
98 2WTX VDO 5.06329
99 4PU6 ASP 5.07614
100 1T8U UAP SGN IDS SGN 5.10638
101 5YJI 8WO 5.10638
102 5YJI SAH 5.10638
103 3I6I NDP 5.10638
104 1T8U A3P 5.10638
105 5YJF SAH 5.10638
106 5YJF 8WO 5.10638
107 1O68 KIV 5.10638
108 1JE1 GMP 5.10638
109 4K49 HFQ 5.14706
110 1KK8 BEF ADP 5.19481
111 1M7G ADX 5.21327
112 1M7G AV2 5.21327
113 1M7G ADP 5.21327
114 5ZZ6 NAD 5.28846
115 1F2U ATP 5.36913
116 1YBU APC 5.43478
117 2GCO GNP 5.47264
118 6EQS BV8 5.53191
119 3EAU PDN 5.53191
120 2JFN UMA 5.53191
121 3PT9 SAH 5.53191
122 5LTJ ADP 5.53191
123 5HPY GDP 5.60345
124 3KOX Z98 5.78512
125 2YNE YNE 5.95745
126 2YNE NHW 5.95745
127 5UAV TFB 5.95745
128 5UAV NDP 5.95745
129 1NYT NAP 5.95745
130 6BCA GSP 5.96026
131 5BVE 4VG 6.38298
132 5JFS 6K0 6.38298
133 2IZ1 ATR 6.38298
134 5GOE GDP 6.38298
135 3VMF GTP 6.38298
136 4FRZ ADP 6.38298
137 3WXM GTP 6.38298
138 2BKK ADP 6.50888
139 5UIV ADP 6.60793
140 1YJQ NAP 6.80851
141 3KJS NAP 6.80851
142 3Q85 GNP 6.80851
143 4A4X JUP 6.80851
144 1OE0 TTP 6.95652
145 4TW7 37K 7.03125
146 1CS4 FOK 7.07547
147 1CS4 101 7.07547
148 1DAR GDP 7.23404
149 3X0D SAH 7.23404
150 5JCP GDP ALF 7.63723
151 4IHQ ADP 7.65957
152 1VHW ADN 7.65957
153 2CXG GLC GLC 8.08511
154 4CQE CQE 8.08511
155 3G5S GSH 8.08511
156 1TDF NAP 8.51064
157 4A0M NAD 8.51064
158 1GWN GTP 9.7561
159 1CR1 TTP 9.78723
160 4ANP 3QI 9.78723
161 5J6D 6H5 10.2128
162 6D6Y SAH 10.2128
163 4WZA ACP 10.6383
164 4WZA ADP 10.6383
165 4YCA NDP 10.6383
166 5H2U 1N1 11.0638
167 4JSR 1NQ 11.4894
168 1V8K ANP 11.4894
169 1NW5 SAM 11.4894
170 3DCJ THH 11.6279
171 1W4R TTP 11.7949
172 1JS3 PLP 142 11.9149
173 6GFK SAH 11.9149
174 1ZD9 GDP 12.766
175 5DUS APR 12.766
176 2XBP ATP 13.2743
177 4RVU NDP 13.617
178 3SFV GDP 14.8936
179 2NXE SAM 15.7447
180 3PNA CMP 17.5325
181 6BSX E7S 17.9775
182 2KIN ADP 19
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