Receptor
PDB id Resolution Class Description Source Keywords
2YK7 2.18 Å EC: 2.4.99.- STRUCTURE OF NEISSERIA LOS-SPECIFIC SIALYLTRANSFERASE (NST), IN COMPLEX WITH CMP-3F-NEU5AC. NEISSERIA MENINGITIDIS SEROGROUP B TRANSFERASE
Ref.: STRUCTURE AND MECHANISM OF THE LIPOOLIGOSACCHARIDE SIALYLTRANSFERASE FROM NEISSERIA MENINGITIDIS J.BIOL.CHEM. V. 286 37237 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1PE A:1372;
Invalid;
none;
submit data
238.278 C10 H22 O6 C(COC...
CSF A:1371;
Valid;
none;
submit data
632.442 C20 H30 F N4 O16 P CC(=O...
EDO A:1373;
Invalid;
none;
submit data
62.068 C2 H6 O2 C(CO)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2YK7 2.18 Å EC: 2.4.99.- STRUCTURE OF NEISSERIA LOS-SPECIFIC SIALYLTRANSFERASE (NST), IN COMPLEX WITH CMP-3F-NEU5AC. NEISSERIA MENINGITIDIS SEROGROUP B TRANSFERASE
Ref.: STRUCTURE AND MECHANISM OF THE LIPOOLIGOSACCHARIDE SIALYLTRANSFERASE FROM NEISSERIA MENINGITIDIS J.BIOL.CHEM. V. 286 37237 2011
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 2YK7 - CSF C20 H30 F N4 O16 P CC(=O)N[C@....
2 2YK5 - C C9 H14 N3 O8 P C1=CN(C(=O....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 2YK7 - CSF C20 H30 F N4 O16 P CC(=O)N[C@....
2 2YK5 - C C9 H14 N3 O8 P C1=CN(C(=O....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2YK7 - CSF C20 H30 F N4 O16 P CC(=O)N[C@....
2 2YK5 - C C9 H14 N3 O8 P C1=CN(C(=O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CSF; Similar ligands found: 19
No: Ligand ECFP6 Tc MDL keys Tc
1 CSF 1 1
2 FN5 0.639344 1
3 C5P SIA 0.576923 0.923077
4 C2G 0.513043 0.909091
5 CDP 0.504587 0.871795
6 CTP 0.491071 0.871795
7 CDM 0.479339 0.876543
8 C5P 0.476636 0.858974
9 CAR 0.476636 0.858974
10 C 0.476636 0.858974
11 7XL 0.474138 0.897436
12 C5G 0.451613 0.922078
13 PMT 0.448529 0.835294
14 CXY 0.448 0.922078
15 CDC 0.447154 0.772727
16 CDP MG 0.434783 0.814815
17 1AA 0.421053 0.864198
18 GPC 0.410959 0.848837
19 C C 0.4 0.858974
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2YK7; Ligand: CSF; Similar sites found: 216
This union binding pocket(no: 1) in the query (biounit: 2yk7.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UO4 PIH 0.001259 0.48816 None
2 2Q37 3AL 0.0007632 0.4562 None
3 1PTR PRB 0.002511 0.44717 None
4 3SJ0 DXC 0.00895 0.42156 None
5 1FMB HYB 0.001796 0.41817 None
6 4NPT 017 0.002665 0.41645 None
7 4CQK PIO 0.01697 0.41306 None
8 2QGI UDP 0.005723 0.4185 1.20968
9 3L24 GOA 0.001843 0.46982 1.53374
10 1V6A TRE 0.001403 0.44482 1.53374
11 9LDT OXM 0.009446 0.44217 1.53374
12 4KCT PYR 0.007795 0.40272 1.53374
13 1ECM TSA 0.00492 0.4108 1.83486
14 2YIV NBN 0.001003 0.46562 1.84049
15 2Q3M MLA 0.002476 0.46339 1.84049
16 1QO0 BMD 0.002161 0.44319 1.84049
17 1PEA ACM 0.007124 0.43289 1.84049
18 2YIV YIV 0.02508 0.4064 1.84049
19 2EB5 OXL 0.001564 0.44945 1.87266
20 4HZO COA 0.006576 0.41062 1.88679
21 4JWX 1N4 0.004535 0.41735 2.14286
22 4WBD CIT 0.0008755 0.47676 2.14724
23 2BO4 FLC 0.003548 0.44021 2.14724
24 4WBD ADP 0.01039 0.41856 2.14724
25 3IB9 BTN 0.01412 0.41536 2.14724
26 3A1I UNU 0.003257 0.41305 2.14724
27 1RZM PEP 0.006324 0.41132 2.14724
28 3I7S PYR 0.01026 0.42524 2.39726
29 1GVF PGH 0.001142 0.4423 2.44755
30 1CKN GTP 0.001798 0.42843 2.45399
31 1RYD GLC 0.004682 0.42818 2.45399
32 3HZL 6PC 0.0251 0.41268 2.45399
33 1QZZ SAM 0.00217 0.41046 2.45399
34 1KTC NGA 0.008417 0.40614 2.45399
35 4A6D SAM 0.001175 0.40307 2.45399
36 4AIG FLX 0.002353 0.41857 2.48756
37 2WT9 NIO 0.009591 0.42481 2.55319
38 1QH9 LAC 0.004015 0.43117 2.58621
39 2BSA NAP 0.03044 0.40212 2.64026
40 2Q1A 2KT 0.006945 0.42053 2.73038
41 1R5A GTS 0.008767 0.40066 2.75229
42 3QV9 QV7 0.001927 0.43888 2.76074
43 2Q8H TF4 0.008832 0.43562 2.76074
44 2JC9 ADN 0.007862 0.40738 2.76074
45 4ME6 ADP 0.01363 0.4022 2.76074
46 4W6Z ETF 0.03061 0.40218 2.76074
47 2DTJ THR 0.003753 0.41064 2.80899
48 4N7C AEF 0.01638 0.40934 2.84091
49 3NOJ PYR 0.002773 0.42911 2.94118
50 2Y6P CTP 0.00109 0.43162 2.99145
51 3TKA CTN 0.005472 0.46956 3.06748
52 1FP2 SAH 0.0002006 0.44847 3.06748
53 4RJK PYR 0.01158 0.44638 3.06748
54 4CIB 7UZ 0.001691 0.44132 3.06748
55 1YHM AHD 0.01227 0.40418 3.06748
56 1T3D CYS 0.00642 0.42827 3.11419
57 4IXW IXW 0.008224 0.40178 3.14961
58 4AF5 CIT 0.01072 0.41209 3.15789
59 1ZJ6 G3D 0.004778 0.40206 3.20856
60 1Y1A GSH 0.008799 0.45889 3.27869
61 4B9E FAH 0.0156 0.41034 3.32226
62 1GU3 BGC BGC BGC BGC BGC 0.008938 0.40505 3.3557
63 1O9U ADZ 0.0009009 0.48542 3.37423
64 1H16 DTL 0.01046 0.43192 3.37423
65 2OWZ CIT 0.008484 0.41664 3.37423
66 4LIT AKG 0.009647 0.4087 3.37423
67 2XUM OGA 0.01455 0.40613 3.37423
68 4F8L GAL 0.03788 0.41774 3.44828
69 4JCA CIT 0.002338 0.47405 3.59281
70 2B7N NTM 0.004649 0.42239 3.663
71 4C6F DOR 0.00108 0.43178 3.68098
72 4C6F NCD 0.00108 0.43178 3.68098
73 1YOA FMN 0.0004338 0.52498 3.77358
74 1BTN I3P 0.001946 0.49216 3.77358
75 1JN2 SFP 0.01177 0.45945 3.79747
76 1G8S MET 0.003653 0.433 3.91304
77 1WHT BZS 0.001651 0.4484 3.92157
78 3IHB TRS 0.0001002 0.6082 3.98773
79 3IHB GLU 0.001349 0.45967 3.98773
80 1E2S CSN 0.0003442 0.43986 3.98773
81 3TFC PEP 0.001956 0.43257 3.98773
82 2Z9V PXM 0.002424 0.42869 3.98773
83 1P9B HDA 0.004742 0.42202 3.98773
84 2XDQ MGX 0.01687 0.42143 3.98773
85 2IHK CSF 0.00002454 0.4205 3.98773
86 1YBH P22 0.002897 0.41504 3.98773
87 4A6F SEP 0.007176 0.44845 4.16667
88 2OFE NAG 0.01404 0.40683 4.22535
89 2ZWI C5P 0.000005659 0.5711 4.29448
90 2ZWS PLM 0.0001944 0.54416 4.29448
91 4R84 CSF 0.00007031 0.4648 4.29448
92 3VSV XYS 0.007839 0.4314 4.29448
93 1WTC ACP 0.02576 0.40015 4.33437
94 3CYQ AMU 0.01155 0.43314 4.34783
95 1YFZ IMP 0.002218 0.43625 4.39024
96 2BOI MFU 0.004809 0.41629 4.42478
97 2DVZ GLU 0.001358 0.42789 4.4586
98 1NML CIT 0.01143 0.40059 4.60123
99 3W6G FLC 0.01559 0.41367 4.62963
100 2VDJ HSE 0.02041 0.41076 4.65116
101 1QB7 ADE 0.00326 0.41304 4.66102
102 1ULE GLA GAL NAG 0.01657 0.41515 4.66667
103 2ZE3 AKG 0.01237 0.40403 4.72727
104 2XI7 XI7 0.003735 0.4735 4.8913
105 2Z4T C5P 0.000004297 0.57689 4.90798
106 3BRE C2E 0.002552 0.43996 4.90798
107 4O8A 2OP 0.01495 0.42409 4.90798
108 4I9B NAD 0.004166 0.40829 4.90798
109 1Y7P RIP 0.0153 0.41683 4.93274
110 3RKR NAP 0.01167 0.41043 4.96183
111 3UDG TMP 0.02 0.41769 4.98339
112 3LTW HLZ 0.001301 0.45301 5
113 4K30 NLG 0.003655 0.42126 5
114 1A5V Y3 0.01256 0.40374 5.06329
115 1O68 KIV 0.003345 0.42286 5.09091
116 1Q11 TYE 0.008589 0.40577 5.10753
117 1C1L GAL BGC 0.007626 0.42479 5.10949
118 3SQG COM 0.006846 0.44953 5.21472
119 2NCD ADP 0.001285 0.44646 5.21472
120 3GTD MLI 0.005295 0.41995 5.21472
121 2FGQ MLT 0.00957 0.4143 5.21472
122 1JAC AMG 0.0156 0.43068 5.26316
123 2E1A MSE 0.003116 0.4188 5.33333
124 1XE7 GUN 0.006238 0.44322 5.41872
125 4FGC PQ0 0.00453 0.42288 5.45455
126 2JFV FLC 0.01062 0.41227 5.49828
127 1GJW GLC 0.001426 0.45855 5.52147
128 2ZJ5 ADP 0.001874 0.4394 5.52147
129 3ZGE ASP 0.01541 0.41668 5.52147
130 4WVH ASP HIS ASP ALA HIS ALA 0.003983 0.4145 5.52147
131 2Q9U FMN 0.0007786 0.41309 5.52147
132 1Y2W NAG 0.01876 0.40117 5.6338
133 3ZPG 5GP 0.02042 0.41723 5.75916
134 1XX6 ADP 0.003246 0.41311 5.75916
135 3L6R MLI 0.003492 0.44053 5.78035
136 2R00 OEG 0.01108 0.41725 5.82822
137 1QFY NAP 0.01488 0.40467 5.84416
138 1SS4 CIT 0.00423 0.50429 5.88235
139 1SS4 GSH 0.00475 0.47601 5.88235
140 2V5E SCR 0.004965 0.45687 5.94059
141 4B16 NAG 0.004329 0.45999 6.01504
142 1EB9 HBA 0.005264 0.40047 6.10687
143 2BJK NAD 0.007338 0.41642 6.13497
144 1PFK FBP 0.00474 0.40668 6.25
145 3BY8 MLT 0.003902 0.4383 6.33803
146 2OHV NHL 0.004513 0.41231 6.43939
147 3SIX GDP 0.002599 0.41209 6.44172
148 3MAG 3MA 0.0003663 0.51628 6.51466
149 4K7O EKZ 0.01041 0.41852 6.54762
150 3CEV ARG 0.001031 0.43816 6.68896
151 3E81 SLB 0.005782 0.41831 6.70732
152 1I1Q TRP 0.002327 0.42391 6.74847
153 4COQ SAN 0.005386 0.42547 6.88259
154 3RF4 FUN 0.007425 0.40842 6.89655
155 1V7R CIT 0.01575 0.43045 6.98925
156 1KC7 PPR 0.0003912 0.48455 7.05521
157 1XVB BHL BHL 0.02299 0.405 7.05882
158 1UPR 4IP 0.02143 0.41643 7.31707
159 2WOX NDP 0.003716 0.42974 7.36196
160 4BHL ARG 0.02666 0.40705 7.36196
161 2WME NAP 0.006337 0.40389 7.36196
162 1U1J MET 0.0237 0.40348 7.36196
163 2OKK ABU 0.03297 0.4006 7.36196
164 2W8Q SIN 0.002459 0.44759 7.3922
165 1WRA PC 0.002659 0.44602 7.46753
166 3P7I P7I 0.005238 0.41474 7.47664
167 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.02007 0.41111 7.48299
168 1UW1 ADP 0.006263 0.41681 7.5
169 1Y75 NAG 0.007744 0.40284 7.62712
170 1YQC GLV 0.009151 0.42942 7.64706
171 4M5P MLA 0.003904 0.46235 7.66871
172 4HA6 PXM 0.00511 0.42062 7.66871
173 1WDA BAG 0.003966 0.41458 7.66871
174 3QDW A2G 0.01239 0.4282 7.69231
175 3QDT A2G GAL 0.01338 0.41965 7.69231
176 3QDY A2G GAL 0.01345 0.41955 7.69231
177 1NF8 BOG 0.01532 0.4107 7.72947
178 1HFA PIO 0.004351 0.49428 7.95848
179 5D63 FUC GLA GLA 0.005347 0.42561 8.19113
180 1QD0 RR6 0.001976 0.41661 8.59375
181 3R51 MMA 0.01637 0.42209 8.75
182 4M51 BEZ 0.0146 0.41781 8.89571
183 1B74 DGN 0.005484 0.43837 9.05512
184 2XG5 EC5 0.01673 0.40446 9.17431
185 1NU4 MLA 0.006169 0.46148 9.27835
186 2IZ1 ATR 0.001856 0.44613 9.5092
187 1Q3P GLU ALA GLN THR ARG LEU 0.00651 0.40589 10.0917
188 2BZ1 TAU 0.03009 0.42333 10.2041
189 2X2T GAL NGA 0.007352 0.43963 10.4575
190 4USS GSH 0.006525 0.41076 10.4615
191 1H8G CHT 0.003651 0.47405 10.5263
192 1ZUW DGL 0.00412 0.41391 10.6618
193 2QLX RM4 0.01851 0.40687 11.1111
194 1SC3 MLI 0.01608 0.41578 11.3636
195 1G4U AF3 0.02485 0.40255 11.413
196 1SQL GUN 0.01009 0.42223 11.6438
197 2YD6 FLC 0.0005216 0.55151 11.7925
198 3S9K CIT 0.005132 0.46852 11.8644
199 1TUV VK3 0.03446 0.40568 14.0351
200 4C2G ALA ALA ALA ALA 0.0007759 0.44314 15.0307
201 3PMA SCR 0.0182 0.40614 15.0579
202 1T0S BML 0.01272 0.42071 15.1163
203 2O66 FLC 0.0006531 0.45912 16.2963
204 2FOI JPA 0.004588 0.40723 16.6667
205 3CBG FER 0.001567 0.47336 16.8103
206 3CBG 4FE 0.01311 0.43466 16.8103
207 2XRH NIO 0.0003283 0.48808 17
208 2DWU DGL 0.002483 0.42278 17.7536
209 4EXO PYR 0.0005052 0.48825 18.4932
210 3F81 STT 0.0001638 0.52256 20.2186
211 1UO5 PIH 0.0006822 0.51416 20.5882
212 1JGS SAL 0.003402 0.47574 21.0145
213 3PNA CMP 0.007727 0.40288 24.6753
214 4CCO OGA 0.011 0.40128 25
215 4F4S EFO 0.008934 0.40506 30.2632
216 1H2K OGA 0.01788 0.40211 34.1463
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