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 236 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 211 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 166 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: 154
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 UOQ 0.849624 0.977528
14 NHM 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 CO6 0.834646 0.977273
29 1VU 0.834646 0.966292
30 30N 0.830645 0.894737
31 BCO 0.821705 0.955056
32 3HC 0.821705 0.965909
33 1HE 0.821705 0.955556
34 MLC 0.821705 0.955056
35 IVC 0.821705 0.965909
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 SCO 0.809524 0.954545
46 CMX 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 1GZ 0.80303 0.944444
54 HGG 0.80303 0.955056
55 IRC 0.80303 0.965909
56 BYC 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 HXC 0.791045 0.955556
64 GRA 0.791045 0.955056
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 ST9 0.773723 0.955556
71 5F9 0.773723 0.955556
72 UCC 0.773723 0.955556
73 DCC 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 MRS 0.751773 0.955556
83 MRR 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 93P 0.707792 0.966292
95 COD 0.676923 0.965517
96 UCA 0.675159 0.955556
97 CO7 0.673759 0.955056
98 OXT 0.633136 0.914894
99 5TW 0.616279 0.914894
100 4BN 0.616279 0.914894
101 JBT 0.59887 0.895833
102 BSJ 0.593023 0.945055
103 HMG 0.592105 0.922222
104 PLM COA 0.584416 0.923077
105 COA PLM 0.584416 0.923077
106 COA MYR 0.584416 0.923077
107 PAP 0.563025 0.793103
108 ACE SER ASP ALY THR NH2 COA 0.546961 0.955056
109 A3P 0.512605 0.781609
110 PPS 0.512 0.736842
111 191 0.503185 0.867347
112 RFC 0.50303 0.955556
113 SFC 0.50303 0.955556
114 0WD 0.493151 0.771739
115 PTJ 0.452555 0.852273
116 3AM 0.45 0.770115
117 3OD 0.442029 0.806818
118 A22 0.440298 0.795455
119 PUA 0.43871 0.802198
120 A2D 0.435484 0.784091
121 PAJ 0.433824 0.863636
122 AGS 0.430769 0.788889
123 SAP 0.430769 0.788889
124 ATR 0.430769 0.781609
125 OAD 0.427536 0.806818
126 ADP 0.425197 0.804598
127 A2R 0.422222 0.795455
128 BA3 0.417323 0.784091
129 NA7 0.417266 0.83908
130 ATP 0.415385 0.804598
131 B4P 0.414062 0.784091
132 AP5 0.414062 0.784091
133 YLB 0.413333 0.88764
134 2A5 0.412214 0.827586
135 APR 0.412214 0.784091
136 5FA 0.412214 0.804598
137 AR6 0.412214 0.784091
138 AQP 0.412214 0.804598
139 YLP 0.412162 0.88764
140 48N 0.412162 0.811111
141 ME8 0.411348 0.844444
142 TXA 0.411348 0.797753
143 AN2 0.410853 0.795455
144 M33 0.407692 0.795455
145 NPW 0.405229 0.804348
146 SRP 0.404412 0.818182
147 ANP 0.402985 0.786517
148 ADQ 0.402878 0.786517
149 1ZZ 0.401408 0.844444
150 FYA 0.401408 0.795455
151 APU 0.401316 0.769231
152 5AL 0.4 0.795455
153 NJP 0.4 0.788889
154 00A 0.4 0.741935
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2WLG; Ligand: SOP; Similar sites found: 29
This union binding pocket(no: 1) in the query (biounit: 2wlg.bio1) has 51 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1QXA GLY GLY GLY 0.01736 0.41882 3.25581
2 1WPY BTN 0.008953 0.41085 3.25581
3 4KBA 1QM 0.01286 0.40413 3.25581
4 4I3V NAD 0.009536 0.40276 3.25581
5 5E89 TD2 0.02365 0.4162 3.59712
6 3SHR CMP 0.006238 0.45762 3.72093
7 3LJU IP9 0.01482 0.43876 4.18605
8 4CJN QNZ 0.02979 0.42819 4.18605
9 2IVD ACJ 0.03233 0.41924 4.18605
10 2XG5 EC5 0.005237 0.46058 4.62428
11 2XG5 EC2 0.005237 0.46058 4.62428
12 2R0D 4IP 0.01083 0.44912 5.11628
13 3RF4 FUN 0.01385 0.44774 5.17241
14 4KU7 PCG 0.002944 0.4703 5.22876
15 5KAX RHQ 0.02572 0.43257 6.04651
16 4NZ6 DGL 0.03245 0.42923 6.04651
17 2WQN ADP 0.04315 0.40908 6.51163
18 3KYG 5GP 5GP 0.01013 0.428 6.97674
19 2GMH UQ5 0.003701 0.4389 7.44186
20 5N2F 8HW 0.02407 0.40175 8.06452
21 4DXD 9PC 0.02187 0.40897 10.101
22 2DQA NAG NAG NAG 0.02742 0.42311 10.4839
23 2CJU PHX 0.02032 0.43704 10.6195
24 3VBK COA 0.00008546 0.41101 13.1707
25 3VBK 0FX 0.0002077 0.40717 13.1707
26 2IU8 PLM 0.003427 0.44369 13.9535
27 4I9B NAD 0.008506 0.42844 13.9535
28 4OFG PCG 0.005497 0.45615 27.7778
29 1KRR ACO 0.00000552 0.54263 29.5567
Pocket No.: 2; Query (leader) PDB : 2WLG; Ligand: SOP; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
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