Receptor
PDB id Resolution Class Description Source Keywords
2WLG 1.9 Å EC: 2.-.-.- CRYSTALLOGRAPHIC ANALYSIS OF THE POLYSIALIC ACID O- ACETYLTRANSFERASE OATWY NEISSERIA MENINGITIDIS SEROGROUP Y TRANSFERASE ENZYME ACETYLTRANSFERASE LEFT-HANDED BETA HEL
Ref.: STRUCTURAL AND KINETIC CHARACTERIZATIONS OF THE POL ACID O-ACETYLTRANSFERASE OATWY FROM NEISSERIA MENIN J.BIOL.CHEM. V. 284 24501 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT B:1215;
C:1217;
C:1218;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
59.044 C2 H3 O2 CC(=O...
EDO A:1217;
A:1218;
A:1219;
A:1220;
A:1221;
A:1222;
A:1223;
A:1224;
B:1216;
B:1217;
C:1219;
C:1220;
C:1221;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
SOP A:1216;
C:1216;
 Valid;
Valid;
 none;
none;
 submit data
823.597 C24 H40 N7 O17 P3 S CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2WLG 1.9 Å EC: 2.-.-.- CRYSTALLOGRAPHIC ANALYSIS OF THE POLYSIALIC ACID O- ACETYLTRANSFERASE OATWY NEISSERIA MENINGITIDIS SEROGROUP Y TRANSFERASE ENZYME ACETYLTRANSFERASE LEFT-HANDED BETA HEL
Ref.: STRUCTURAL AND KINETIC CHARACTERIZATIONS OF THE POL ACID O-ACETYLTRANSFERASE OATWY FROM NEISSERIA MENIN J.BIOL.CHEM. V. 284 24501 2009
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 307 families.
1 2WLE - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
2 2WLG - SOP C24 H40 N7 O17 P3 S CC(=O)CSCC....
3 2WLF - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 275 families.
1 2WLE - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
2 2WLG - SOP C24 H40 N7 O17 P3 S CC(=O)CSCC....
3 2WLF - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 212 families.
1 2WLE - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
2 2WLG - SOP C24 H40 N7 O17 P3 S CC(=O)CSCC....
3 2WLF - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SOP; Similar ligands found: 176
No: Ligand ECFP6 Tc MDL keys Tc
1 SOP 1 1
2 CMC 0.92562 0.977273
3 CAO 0.891667 0.944444
4 COF 0.888889 0.955556
5 ACO 0.877049 0.966292
6 COS 0.876033 0.955056
7 4CO 0.869231 0.966292
8 A1S 0.865079 0.977273
9 01A 0.862595 0.934783
10 0FQ 0.854962 0.977273
11 2CP 0.851562 0.988636
12 UOQ 0.849624 0.977528
13 NHM 0.849624 0.977528
14 NHW 0.849624 0.977528
15 FYN 0.848 0.977012
16 3KK 0.848 0.977273
17 3CP 0.844961 0.977273
18 CAA 0.84375 0.965909
19 HFQ 0.843284 0.955556
20 2MC 0.84252 0.934783
21 OXK 0.84127 0.955056
22 COK 0.84127 0.955056
23 4CA 0.838462 0.966292
24 MC4 0.837209 0.924731
25 COA 0.836066 0.977012
26 0T1 0.836066 0.954545
27 DCA 0.834711 0.954545
28 1VU 0.834646 0.966292
29 CO6 0.834646 0.977273
30 30N 0.830645 0.894737
31 3HC 0.821705 0.965909
32 1HE 0.821705 0.955556
33 IVC 0.821705 0.965909
34 MLC 0.821705 0.955056
35 BCO 0.821705 0.955056
36 ETB 0.819672 0.921348
37 CIC 0.819549 0.977273
38 FAM 0.81746 0.933333
39 COW 0.816794 0.944444
40 KFV 0.816794 0.895833
41 AMX 0.816 0.965517
42 COO 0.815385 0.955056
43 MCA 0.815385 0.966292
44 TGC 0.81203 0.966292
45 BCA 0.810606 0.944444
46 SCO 0.809524 0.954545
47 CMX 0.809524 0.954545
48 SCA 0.80916 0.955056
49 YXR 0.80916 0.886598
50 YXS 0.80916 0.886598
51 0ET 0.807407 0.977528
52 2NE 0.80597 0.934066
53 NHQ 0.805755 0.988506
54 FCX 0.80315 0.923077
55 1GZ 0.80303 0.944444
56 BYC 0.80303 0.955056
57 HGG 0.80303 0.955056
58 IRC 0.80303 0.965909
59 2KQ 0.80303 0.955556
60 CS8 0.801471 0.966667
61 01K 0.801418 1
62 MCD 0.79845 0.955056
63 FAQ 0.796992 0.955056
64 HAX 0.796875 0.933333
65 COT 0.795775 0.977273
66 GRA 0.791045 0.955056
67 HXC 0.791045 0.955556
68 SCD 0.78626 0.954545
69 CA6 0.784615 0.90625
70 YZS 0.784615 0.886598
71 KGP 0.784615 0.886598
72 KGJ 0.780303 0.894737
73 CO8 0.779412 0.955556
74 1CZ 0.779412 0.944444
75 NMX 0.778626 0.884211
76 5F9 0.773723 0.955556
77 UCC 0.773723 0.955556
78 ST9 0.773723 0.955556
79 DCC 0.773723 0.955556
80 MYA 0.773723 0.955556
81 MFK 0.773723 0.955556
82 CAJ 0.772727 0.955056
83 KGA 0.762963 0.885417
84 1CV 0.76259 0.955056
85 WCA 0.76259 0.934066
86 YE1 0.761194 0.94382
87 LCV 0.761194 0.877551
88 SO5 0.761194 0.877551
89 J5H 0.758865 0.955056
90 4KX 0.757143 0.923913
91 HDC 0.757143 0.955556
92 MRR 0.751773 0.955556
93 MRS 0.751773 0.955556
94 CA8 0.75 0.867347
95 CA3 0.748299 0.977273
96 CA5 0.746667 0.934783
97 DAK 0.746479 0.945055
98 YNC 0.746479 0.944444
99 8Z2 0.741259 0.945055
100 S0N 0.741007 0.933333
101 1HA 0.732877 0.934066
102 93M 0.717949 0.966292
103 CCQ 0.716312 0.956044
104 7L1 0.714286 0.966292
105 F8G 0.711409 0.914894
106 93P 0.707792 0.966292
107 COD 0.676923 0.965517
108 UCA 0.675159 0.955556
109 CO7 0.673759 0.955056
110 N9V 0.646259 0.902174
111 OXT 0.633136 0.914894
112 COA FLC 0.618705 0.943182
113 4BN 0.616279 0.914894
114 5TW 0.616279 0.914894
115 ASP ASP ASP ILE CMC NH2 0.604938 0.933333
116 JBT 0.59887 0.895833
117 BSJ 0.593023 0.945055
118 HMG 0.592105 0.922222
119 COA PLM 0.584416 0.923077
120 PLM COA 0.584416 0.923077
121 PAP 0.563025 0.793103
122 ACE SER ASP ALY THR NH2 COA 0.553672 0.955056
123 A3P 0.512605 0.781609
124 PPS 0.512 0.736842
125 191 0.503185 0.867347
126 SFC 0.50303 0.955556
127 RFC 0.50303 0.955556
128 0WD 0.493151 0.771739
129 PTJ 0.452555 0.852273
130 3AM 0.45 0.770115
131 3OD 0.442029 0.806818
132 A22 0.440298 0.795455
133 PUA 0.43871 0.802198
134 A2D 0.435484 0.784091
135 PAJ 0.433824 0.863636
136 HQG 0.432836 0.795455
137 ATR 0.430769 0.781609
138 SAP 0.430769 0.788889
139 AGS 0.430769 0.788889
140 9BG 0.427632 0.771739
141 OAD 0.427536 0.806818
142 ADP 0.425197 0.804598
143 A2R 0.422222 0.795455
144 8LE 0.421053 0.829545
145 BA3 0.417323 0.784091
146 9X8 0.417266 0.788889
147 NA7 0.417266 0.83908
148 ATP 0.415385 0.804598
149 HEJ 0.415385 0.804598
150 AP5 0.414062 0.784091
151 B4P 0.414062 0.784091
152 YLB 0.413333 0.88764
153 AQP 0.412214 0.804598
154 APR 0.412214 0.784091
155 2A5 0.412214 0.827586
156 5FA 0.412214 0.804598
157 AR6 0.412214 0.784091
158 YLP 0.412162 0.88764
159 48N 0.412162 0.811111
160 TXA 0.411348 0.797753
161 ME8 0.411348 0.844444
162 AN2 0.410853 0.795455
163 8LQ 0.408759 0.818182
164 M33 0.407692 0.795455
165 NPW 0.405229 0.804348
166 SRP 0.404412 0.818182
167 ANP 0.402985 0.786517
168 ADQ 0.402878 0.786517
169 1ZZ 0.401408 0.844444
170 FYA 0.401408 0.795455
171 APU 0.401316 0.769231
172 F2R 0.4 0.846154
173 5AL 0.4 0.795455
174 00A 0.4 0.741935
175 NJP 0.4 0.788889
176 AT4 0.4 0.797753
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2WLG; Ligand: SOP; 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: 2wlg.bio1) has 51 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2WLG; Ligand: SOP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2wlg.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
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