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 TRANSPEPTIDASE THAT TETHERS SURFACE PROTEIN TO THE STAPHYLOCOCCUS AUREUS CELL 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
189.171 n/a O=C([...
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 TRANSPEPTIDASE THAT TETHERS SURFACE PROTEIN TO THE STAPHYLOCOCCUS AUREUS CELL 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 218 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 176 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 143 families.
1 1QXA - GLY GLY GLY n/a n/a
Polypharmacology
Similar Ligands
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 GLY 0.75 0.870968
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: 116
This union binding pocket(no: 1) in the query (biounit: 1qxa.bio1) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5KHD C2E 0.01248 0.42873 None
2 5AYV NAP 0.02084 0.41926 1.2766
3 4WP9 ZDA 0.008284 0.45394 1.69492
4 4MSG 2C6 0.03807 0.41648 1.84332
5 4BAS GNP 0.03102 0.40185 2.01005
6 4FJU NAI 0.005742 0.46633 2.12766
7 2BNE U5P 0.007361 0.4321 2.12766
8 4XOI GTP 0.02996 0.40829 2.22222
9 4Q1A UDP 0.01134 0.49724 2.55319
10 4Q1A 2XZ 0.01134 0.49724 2.55319
11 1T5C ADP 0.004257 0.42481 2.55319
12 1WUU ANP 0.0366 0.41179 2.55319
13 5BW4 SAM 0.01015 0.4108 2.55319
14 3PC3 P1T 0.02414 0.40417 2.55319
15 3IHG FAD 0.03702 0.40943 2.80374
16 3H2B SAH 0.00493 0.44958 2.95567
17 2C0U FAD NBT 0.04153 0.40537 2.96128
18 4M73 SAH 0.0279 0.41971 2.97872
19 5T9E NAP 0.02784 0.41838 2.97872
20 1IYK MIM 0.02931 0.41161 2.97872
21 4WHZ 3NL 0.04524 0.40986 2.97872
22 4KIB SAH 0.01748 0.40872 2.97872
23 5MDH NAD 0.02995 0.40835 2.97872
24 3WBF NAP 0.02924 0.40781 2.97872
25 3WBF API 0.03454 0.40781 2.97872
26 4M73 M72 0.04024 0.40452 2.97872
27 5KSP GDP 0.02505 0.40475 3.15789
28 2WLG SOP 0.01736 0.41882 3.25581
29 1BG2 ADP 0.004091 0.42647 3.38462
30 3UBM COA 0.007493 0.43928 3.40426
31 1AZT GSP 0.02604 0.41631 3.40426
32 1U5R ATP 0.01699 0.41049 3.40426
33 4AGQ P96 0.0006343 0.49353 3.65297
34 4TTQ ATP 0.006417 0.43294 3.72093
35 4NZ6 DGL 0.003816 0.44376 3.82979
36 5FTW SAH 0.005735 0.43688 3.82979
37 5X20 NAD 0.03736 0.41146 3.82979
38 2Y65 ADP 0.008536 0.40601 3.82979
39 3ZFD ANP 0.01985 0.40229 3.82979
40 5K0S 0OU 0.03582 0.40177 3.82979
41 4RD0 GDP 0.0375 0.40148 3.82979
42 2D4V NAD 0.03442 0.40013 3.82979
43 5DEY 59T 0.04066 0.40566 4.25532
44 4LPS GDP 0.01325 0.40561 4.25532
45 1I36 NAP 0.03336 0.40439 4.25532
46 1V08 NTZ 0.04602 0.40362 4.25532
47 1QAN SAH 0.01271 0.40314 4.25532
48 1KK1 GNP 0.02417 0.40132 4.25532
49 5DY5 5GR 0.04802 0.41148 4.27632
50 4YDS ATP 0.01162 0.4122 4.38596
51 3P2E SAH 0.00673 0.43678 4.44444
52 5LNQ CAA 0.01229 0.41769 4.68085
53 1YRB GDP 0.007612 0.41766 4.68085
54 2AJ4 ANP 0.01428 0.41709 4.68085
55 1UJ2 C5P 0.02862 0.41656 4.68085
56 1VKJ A3P 0.04047 0.41077 4.68085
57 1UJ2 ADP 0.03599 0.4079 4.68085
58 2QQ0 TMP 0.03971 0.41133 4.8913
59 2QQ0 THM 0.03933 0.40869 4.8913
60 2QQ0 ANP 0.04278 0.40869 4.8913
61 4PU6 ASP 0.009093 0.41475 5.07614
62 1T8U UAP SGN IDS SGN 0.04005 0.42382 5.10638
63 5XVK SAH 0.01254 0.42184 5.10638
64 1T8U A3P 0.04306 0.40833 5.10638
65 4K49 HFQ 0.03961 0.40451 5.14706
66 1KK8 BEF ADP 0.03511 0.40047 5.19481
67 1M7G ADX 0.02764 0.41586 5.21327
68 1M7G AV2 0.01427 0.4095 5.21327
69 1M7G ADP 0.03249 0.40621 5.21327
70 1F2U ATP 0.03177 0.40854 5.36913
71 1YBU APC 0.02607 0.4002 5.43478
72 2GCO GNP 0.02679 0.4015 5.47264
73 2NYR SVR 0.03153 0.42887 5.53191
74 2JFN UMA 0.02579 0.4097 5.53191
75 3PT9 SAH 0.01613 0.40557 5.53191
76 5LTJ ADP 0.01883 0.4053 5.53191
77 5HPY GDP 0.03128 0.40059 5.60345
78 3KOX Z98 0.0002463 0.5142 5.78512
79 2YNE YNE 0.01675 0.45973 5.95745
80 2YNE NHW 0.01675 0.45973 5.95745
81 1NYT NAP 0.03286 0.41104 5.95745
82 2IZ1 ATR 0.03534 0.41403 6.38298
83 5GOE GDP 0.01748 0.41251 6.38298
84 3VMF GTP 0.03589 0.4106 6.38298
85 3WXM GTP 0.04079 0.40415 6.38298
86 2BKK ADP 0.01699 0.41907 6.50888
87 1YJQ NAP 0.01844 0.43296 6.80851
88 3KJS NAP 0.02249 0.40541 6.80851
89 3Q85 GNP 0.01213 0.40184 6.80851
90 4A4X JUP 0.03244 0.40158 6.80851
91 1OE0 TTP 0.003641 0.45637 6.95652
92 4TW7 37K 0.02586 0.40145 7.03125
93 1DAR GDP 0.001356 0.4692 7.23404
94 3X0D SAH 0.00816 0.42399 7.23404
95 2CXG GLC GLC 0.003942 0.41469 8.08511
96 4CQE CQE 0.03869 0.4062 8.08511
97 3G5S GSH 0.01637 0.40306 8.08511
98 1TDF NAP 0.03891 0.42826 8.51064
99 4A0M NAD 0.03832 0.42637 8.51064
100 3MB5 SAM 0.0006172 0.4852 9.3617
101 1GWN GTP 0.0148 0.42737 9.7561
102 1CR1 TTP 0.01543 0.41543 9.78723
103 4ANP 3QI 0.04116 0.41467 9.78723
104 5H2U 1N1 0.02501 0.41837 11.0638
105 4JSR 1NQ 0.02595 0.41522 11.4894
106 1V8K ANP 0.01403 0.40981 11.4894
107 1NW5 SAM 0.02098 0.40234 11.4894
108 3DCJ THH 0.007355 0.43206 11.6279
109 1W4R TTP 0.02104 0.41123 11.7949
110 1JS3 PLP 142 0.01848 0.41501 11.9149
111 5DUS APR 0.03045 0.40458 12.766
112 2XBP ATP 0.02701 0.41518 13.2743
113 4RVU NDP 0.0339 0.40147 13.617
114 3SFV GDP 0.02325 0.41775 14.8936
115 2KIN ADP 0.006017 0.41314 19
116 2A06 SMA 0.02967 0.41073 24.1935
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