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 269 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 237 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 187 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: 160
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 NHW 0.849624 0.977528
13 NHM 0.849624 0.977528
14 UOQ 0.849624 0.977528
15 3KK 0.848 0.977273
16 FYN 0.848 0.977012
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 COK 0.84127 0.955056
22 OXK 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 IVC 0.821705 0.965909
32 3HC 0.821705 0.965909
33 MLC 0.821705 0.955056
34 1HE 0.821705 0.955556
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 AMX 0.816 0.965517
41 MCA 0.815385 0.966292
42 COO 0.815385 0.955056
43 TGC 0.81203 0.966292
44 BCA 0.810606 0.944444
45 CMX 0.809524 0.954545
46 SCO 0.809524 0.954545
47 SCA 0.80916 0.955056
48 0ET 0.807407 0.977528
49 2NE 0.80597 0.934066
50 NHQ 0.805755 0.988506
51 FCX 0.80315 0.923077
52 2KQ 0.80303 0.955556
53 IRC 0.80303 0.965909
54 1GZ 0.80303 0.944444
55 BYC 0.80303 0.955056
56 HGG 0.80303 0.955056
57 CS8 0.801471 0.966667
58 01K 0.801418 1
59 MCD 0.79845 0.955056
60 FAQ 0.796992 0.955056
61 HAX 0.796875 0.933333
62 COT 0.795775 0.977273
63 GRA 0.791045 0.955056
64 HXC 0.791045 0.955556
65 SCD 0.78626 0.954545
66 CA6 0.784615 0.90625
67 CO8 0.779412 0.955556
68 1CZ 0.779412 0.944444
69 NMX 0.778626 0.884211
70 UCC 0.773723 0.955556
71 5F9 0.773723 0.955556
72 DCC 0.773723 0.955556
73 ST9 0.773723 0.955556
74 MYA 0.773723 0.955556
75 MFK 0.773723 0.955556
76 CAJ 0.772727 0.955056
77 WCA 0.76259 0.934066
78 1CV 0.76259 0.955056
79 YE1 0.761194 0.94382
80 HDC 0.757143 0.955556
81 4KX 0.757143 0.923913
82 MRR 0.751773 0.955556
83 MRS 0.751773 0.955556
84 CA8 0.75 0.867347
85 CA3 0.748299 0.977273
86 CA5 0.746667 0.934783
87 YNC 0.746479 0.944444
88 DAK 0.746479 0.945055
89 8Z2 0.741259 0.945055
90 S0N 0.741007 0.933333
91 1HA 0.732877 0.934066
92 93M 0.717949 0.966292
93 CCQ 0.716312 0.956044
94 7L1 0.714286 0.966292
95 F8G 0.711409 0.914894
96 93P 0.707792 0.966292
97 COD 0.676923 0.965517
98 UCA 0.675159 0.955556
99 CO7 0.673759 0.955056
100 OXT 0.633136 0.914894
101 4BN 0.616279 0.914894
102 5TW 0.616279 0.914894
103 ASP ASP ASP ILE CMC NH2 0.604938 0.933333
104 JBT 0.59887 0.895833
105 BSJ 0.593023 0.945055
106 HMG 0.592105 0.922222
107 PLM COA 0.584416 0.923077
108 COA PLM 0.584416 0.923077
109 PAP 0.563025 0.793103
110 ACE SER ASP ALY THR NH2 COA 0.553672 0.955056
111 A3P 0.512605 0.781609
112 PPS 0.512 0.736842
113 191 0.503185 0.867347
114 SFC 0.50303 0.955556
115 RFC 0.50303 0.955556
116 0WD 0.493151 0.771739
117 PTJ 0.452555 0.852273
118 3AM 0.45 0.770115
119 3OD 0.442029 0.806818
120 A22 0.440298 0.795455
121 PUA 0.43871 0.802198
122 A2D 0.435484 0.784091
123 PAJ 0.433824 0.863636
124 ATR 0.430769 0.781609
125 AGS 0.430769 0.788889
126 SAP 0.430769 0.788889
127 OAD 0.427536 0.806818
128 ADP 0.425197 0.804598
129 A2R 0.422222 0.795455
130 BA3 0.417323 0.784091
131 NA7 0.417266 0.83908
132 9X8 0.417266 0.788889
133 HEJ 0.415385 0.804598
134 ATP 0.415385 0.804598
135 B4P 0.414062 0.784091
136 AP5 0.414062 0.784091
137 YLB 0.413333 0.88764
138 AR6 0.412214 0.784091
139 APR 0.412214 0.784091
140 AQP 0.412214 0.804598
141 5FA 0.412214 0.804598
142 2A5 0.412214 0.827586
143 48N 0.412162 0.811111
144 YLP 0.412162 0.88764
145 TXA 0.411348 0.797753
146 ME8 0.411348 0.844444
147 AN2 0.410853 0.795455
148 M33 0.407692 0.795455
149 NPW 0.405229 0.804348
150 SRP 0.404412 0.818182
151 ANP 0.402985 0.786517
152 ADQ 0.402878 0.786517
153 1ZZ 0.401408 0.844444
154 FYA 0.401408 0.795455
155 APU 0.401316 0.769231
156 00A 0.4 0.741935
157 5AL 0.4 0.795455
158 NJP 0.4 0.788889
159 F2R 0.4 0.846154
160 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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