Receptor
PDB id Resolution Class Description Source Keywords
4AAW 2.2 Å EC: 2.7.7.23 S.PNEUMONIAE GLMU IN COMPLEX WITH AN ANTIBACTERIAL INHIBITOR STREPTOCOCCUS PNEUMONIAE TRANSFERASE TRANSFERASE INHIBITOR COMPLEX
Ref.: INHIBITORS OF ACETYLTRANSFERASE DOMAIN OF N-ACETYLGLUCOSAMINE-1-PHOSPHATE-URIDYLTRANSFERASE/ GLUCOSAMINE-1-PHOSPHATE-ACETYLTRANSFERASE (GLMU). P HIT TO LEAD EVALUATION OF A NOVEL ARYLSULFONAMIDE S BIOORG.MED.CHEM.LETT. V. 22 1510 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
R84 A:1460;
Valid;
none;
ic50 = 0.5 uM
635.683 C29 H37 N3 O11 S COc1c...
SO4 A:1461;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4AAW 2.2 Å EC: 2.7.7.23 S.PNEUMONIAE GLMU IN COMPLEX WITH AN ANTIBACTERIAL INHIBITOR STREPTOCOCCUS PNEUMONIAE TRANSFERASE TRANSFERASE INHIBITOR COMPLEX
Ref.: INHIBITORS OF ACETYLTRANSFERASE DOMAIN OF N-ACETYLGLUCOSAMINE-1-PHOSPHATE-URIDYLTRANSFERASE/ GLUCOSAMINE-1-PHOSPHATE-ACETYLTRANSFERASE (GLMU). P HIT TO LEAD EVALUATION OF A NOVEL ARYLSULFONAMIDE S BIOORG.MED.CHEM.LETT. V. 22 1510 2012
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 1HM9 - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
2 1HM8 - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
3 4AAW ic50 = 0.5 uM R84 C29 H37 N3 O11 S COc1cc(c(c....
4 1G97 - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
5 4AC3 ic50 = 110 uM R83 C22 H29 N3 O5 S CC(=O)Nc1c....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1HM9 - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
2 1HM8 - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
3 4AAW ic50 = 0.5 uM R84 C29 H37 N3 O11 S COc1cc(c(c....
4 1G97 - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
5 4AC3 ic50 = 110 uM R83 C22 H29 N3 O5 S CC(=O)Nc1c....
50% Homology Family (23)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4AA7 ic50 = 2 uM R82 C19 H22 N2 O5 S C[C@@H]1Cc....
2 3TWD ic50 = 0.018 uM GOB C24 H25 N3 O7 S COc1cc(c(c....
3 1FWY - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
4 2V0K - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
5 4E1K ic50 = 0.26 uM 0N5 C22 H18 N4 O3 COc1cc2c(c....
6 4KNX ic50 = 3.2 uM 1S9 C24 H20 N4 O5 COc1cc2c(c....
7 4KPZ - 1SF C10 H9 N3 O4 c1cc(cc(c1....
8 2V0L - URI C9 H12 N2 O6 C1=CN(C(=O....
9 2V0J - H2U C9 H15 N2 O9 P C1CN(C(=O)....
10 4KPX ic50 = 0.05 uM 1SE C19 H14 N4 O5 c1ccnc(c1)....
11 4KNR ic50 = 1.8 uM 1S8 C29 H24 N4 O3 COc1cc2c(c....
12 2VD4 ic50 = 18 uM P21 C24 H31 Cl N2 O2 COCCCN([C@....
13 4KQL ic50 = 0.0017 uM 1SG C24 H19 N5 O5 COc1cc(cc(....
14 1HV9 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
15 2OI6 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
16 2OI5 - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
17 1HM9 - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
18 1HM8 - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
19 4AAW ic50 = 0.5 uM R84 C29 H37 N3 O11 S COc1cc(c(c....
20 1G97 - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
21 4AC3 ic50 = 110 uM R83 C22 H29 N3 O5 S CC(=O)Nc1c....
22 3DJ4 - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
23 4G87 - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: R84; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 R84 1 1
2 R83 0.557692 0.928571
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4AAW; Ligand: R84; Similar sites found: 211
This union binding pocket(no: 1) in the query (biounit: 4aaw.bio1) has 32 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1OGD RIP 0.02387 0.41604 None
2 2ZWS PLM 0.00958 0.4816 0.87146
3 1RYI GOA 0.03319 0.45225 1.3089
4 1OFL NGK GCD 0.00797 0.44112 1.52505
5 4Q3S X7A 0.002569 0.41346 1.55844
6 4LIT AKG 0.01208 0.43468 1.7199
7 3KYF 5GP 5GP 0.008819 0.42695 1.7316
8 4A8H PUW 0.001614 0.40289 1.74292
9 2NZ2 ASP 0.0005434 0.492 1.93705
10 2NZ2 CIR 0.001826 0.41091 1.93705
11 1AUA BOG 0.04394 0.40361 2.02703
12 1Z6K OAA 0.01263 0.41811 2.04778
13 3B9Z CO2 0.002623 0.47263 2.06186
14 1CKM GTP 0.009016 0.43095 2.12121
15 2YP9 SIA CMO 0.0002701 0.47352 2.17865
16 1A8S PPI 0.0003343 0.48591 2.1978
17 1F7K UMP 0.004722 0.40432 2.20588
18 2VAR KDG 0.0145 0.41359 2.23642
19 1O9U ADZ 0.02694 0.43976 2.28571
20 1E4E PHY 0.01673 0.4039 2.33236
21 3TFC PEP 0.02614 0.41419 2.33766
22 3CEV ARG 0.002517 0.45582 2.34114
23 1F5F DHT 0.01413 0.40355 2.43902
24 4M5P MLA 0.00357 0.49699 2.457
25 1R6W 164 0.01263 0.40884 2.48447
26 4AP9 1PS 0.002473 0.42575 2.48756
27 4PPU TYR 0.04441 0.40339 2.51799
28 2ZO9 MLI 0.006148 0.43159 2.55474
29 4M51 BEZ 0.01356 0.44935 2.57611
30 4PB2 5UD 0.001962 0.43329 2.59434
31 3L6R MLI 0.04146 0.4182 2.60116
32 4EPL JAI 0.003064 0.43365 2.61438
33 3QV9 QV7 0.01873 0.42556 2.61438
34 2CE7 ADP 0.006591 0.42409 2.61438
35 1VCO GLN 0.001035 0.41898 2.61438
36 2C9O ADP 0.001494 0.40002 2.63158
37 1V6A TRE 0.0257 0.41896 2.71084
38 1MOQ GLP 0.007308 0.4114 2.71739
39 2Q1A 2KT 0.004682 0.40894 2.73038
40 2BO4 FLC 0.01189 0.44607 2.77078
41 4P4T GDP 0.01359 0.40104 2.77778
42 1TFZ 869 0.01007 0.4029 2.83019
43 3QO8 SSA 0.01036 0.41232 2.83224
44 2DDH HXD 0.007876 0.40382 2.83224
45 1NF8 BOG 0.01322 0.44371 2.89855
46 1XE7 GUN 0.03438 0.43388 2.95567
47 1MZV AMP 0.02265 0.40899 2.97872
48 1G6O ADP 0.000127 0.45257 3.0303
49 4QDF 30Q 0.003364 0.40087 3.04569
50 5DRN 5CT 0.0347 0.43692 3.05011
51 1HK8 DGT 0.005533 0.41958 3.05011
52 2JBH 5GP 0.02033 0.41504 3.11111
53 3VCA PRO 0.0107 0.43468 3.15534
54 4DN8 BMA 0.0001455 0.53429 3.20513
55 1E5F PLP 0.01029 0.41243 3.21782
56 3LEO GSH 0.0008397 0.41584 3.22581
57 1ML4 PAL 0.003516 0.41832 3.24675
58 4B9E FAH 0.01936 0.43524 3.32226
59 4HZO COA 0.03962 0.40573 3.45912
60 3BY8 MLT 0.04996 0.41399 3.52113
61 4IXW IXW 0.01778 0.41766 3.54331
62 2FGQ MLT 0.01784 0.4316 3.61446
63 4JEJ 1GP 0.01029 0.41994 3.68852
64 2W8Q SIN 0.03141 0.42443 3.7037
65 3MTW M3R 0.01572 0.40499 3.72208
66 1A5Z OXM 0.02441 0.4358 3.76176
67 1A5Z FBP 0.004658 0.41546 3.76176
68 4C81 CDP 0.003113 0.42027 3.80435
69 2DVZ GLU 0.005354 0.43641 3.82166
70 1TV5 N8E 0.0002296 0.46895 3.83747
71 1TV5 ORO 0.001978 0.43918 3.83747
72 1TV5 A26 0.003573 0.41313 3.83747
73 1ONX ASP 0.001262 0.41615 3.84615
74 4U9W COA 0.002929 0.43044 3.86473
75 1H16 DTL 0.01005 0.46335 3.92157
76 1V5F FAD 0.0003796 0.42691 3.92157
77 1V5F TPP 0.0003796 0.42691 3.92157
78 1QW9 KHP 0.0009091 0.42401 3.92157
79 3RK0 AMP 0.01073 0.41916 3.92157
80 2WL9 MBD 0.005378 0.40095 3.93443
81 1JSH SIA GAL 0.004972 0.408 3.97727
82 1LYX PGA 0.02166 0.40265 4.03226
83 2P4Q FLC 0.04987 0.40933 4.13943
84 1AX2 NDG GAL 0.01701 0.42289 4.1841
85 3MD0 GDP 0.0269 0.40952 4.22535
86 3BK2 U5P 0.02271 0.40526 4.3573
87 2PMP C5P 0.00477 0.4299 4.375
88 1YHM AHD 0.02738 0.41763 4.41989
89 4C2G ALA ALA ALA ALA 0.03262 0.40572 4.4843
90 1SS4 GSH 0.01826 0.46771 4.57516
91 1T10 F6P 0.03012 0.41564 4.57516
92 2QF7 COA 0.01695 0.40708 4.57516
93 1A59 CIT 0.04305 0.41735 4.7619
94 2BES RES 0.01675 0.41092 4.79303
95 4B16 NAG 0.01718 0.45798 4.88722
96 1KYZ SAH 0.01213 0.40295 4.93151
97 3DGB MUC 0.005375 0.43192 4.97382
98 2NVK NAP 0.03454 0.40853 5.01089
99 1S8F GDP 0.0221 0.40228 5.08475
100 2Z9V PXM 0.01793 0.42182 5.10204
101 3KPE TM3 0.005456 0.45699 5.12821
102 3SIX GDP 0.007548 0.42566 5.15152
103 4W6Z ETF 0.02827 0.4324 5.18732
104 3PNA CMP 0.01577 0.42002 5.19481
105 2WGC SIA GAL BGC 0.003218 0.50987 5.26316
106 1WGC SIA GAL BGC 0.003443 0.49789 5.26316
107 3NGU ADP 0.00287 0.43902 5.29801
108 1GU3 BGC BGC BGC BGC BGC 0.04064 0.40521 5.36913
109 1Q11 TYE 0.0391 0.406 5.37634
110 1RYD GLC 0.02168 0.4274 5.42636
111 3NNF AKG 0.03528 0.41687 5.52326
112 2W3L DRO 0.02436 0.44217 5.55556
113 3K3G MMU 0.005831 0.44706 5.58824
114 4BPM GSH 0.003274 0.40541 5.61798
115 1BTN I3P 0.0253 0.46468 5.66038
116 3E6J DR2 0.02388 0.4461 5.67686
117 3VOZ 04A 0.002364 0.43409 5.71429
118 3SQG COM 0.02641 0.44723 5.73477
119 3H9E NAD 0.003382 0.40215 5.78035
120 1WKL ATP 0.01434 0.40014 5.83942
121 4LHM AZZ 0.02072 0.42346 5.90909
122 1VQ2 DDN 0.004982 0.42137 6.21762
123 3NOJ PYR 0.0001763 0.51823 6.30252
124 3W8S GSH 0.01376 0.43198 6.31068
125 4USS GSH 0.03031 0.41119 6.46154
126 2DWU DGL 0.01942 0.41593 6.52174
127 2JFV FLC 0.04037 0.41395 6.52921
128 2YDW WSH 0.00669 0.43219 6.53595
129 3F81 STT 0.03409 0.43409 6.55738
130 3CF6 SP1 0.01968 0.40104 6.58683
131 4E28 0MZ 0.01192 0.43496 6.76923
132 3S9K CIT 0.01099 0.48706 6.77966
133 1SC3 MLI 0.04831 0.41992 6.81818
134 1SQ5 ADP 0.01409 0.41412 6.81818
135 3LM9 ADP 0.00573 0.43074 6.95364
136 4LO6 SIA GAL 0.00009649 0.55729 7.36842
137 4K30 NLG 0.04035 0.40536 7.5
138 4M7F BM3 0.01199 0.42994 7.52212
139 4IU0 ABH 0.002315 0.41986 7.57576
140 1RZM PEP 0.0401 0.40548 7.69231
141 4F4S EFO 0.003865 0.45269 7.89474
142 1LDM OXM 0.01241 0.42046 7.90274
143 4JP3 CIT 0.0008397 0.40477 7.94979
144 4HZD COA 0.000008711 0.45704 8.15603
145 1FX8 BOG 0.001311 0.44413 8.18505
146 3KMT SAH 0.01295 0.41193 8.40336
147 1JN2 SFP 0.01448 0.40993 8.43882
148 4COQ SAN 0.009091 0.44606 8.50202
149 1ULE GLA GAL NAG 0.0285 0.43221 8.66667
150 1UW1 ADP 0.007801 0.44376 8.75
151 1NNS ASP 0.02262 0.40902 8.89571
152 2GNK ATP 0.001097 0.40799 8.92857
153 1FWE HAE 0.0112 0.42672 9
154 3QDT A2G GAL 0.02983 0.43115 9.09091
155 3QDY A2G GAL 0.03643 0.42651 9.09091
156 3QDY CBS 0.04111 0.41839 9.09091
157 3LST SAH 0.01403 0.41049 9.1954
158 4IEN GDP 0.0005084 0.42743 9.20245
159 4IEN COA 0.001353 0.40129 9.20245
160 1NU4 MLA 0.01373 0.46357 9.27835
161 1LSS NAD 0.005883 0.40846 9.28571
162 4RJK PYR 0.03177 0.45032 9.36819
163 4Q3F TLA 0.01403 0.43676 9.40171
164 1NML CIT 0.03481 0.40837 9.5092
165 1EB9 HBA 0.01846 0.40911 9.54198
166 2O66 FLC 0.01475 0.43053 9.62963
167 3A1I UNU 0.004467 0.43984 9.80392
168 1XX4 BAM 0.002239 0.46655 9.96169
169 1Z42 FMN 0.02896 0.40073 10.0592
170 4N69 SER 0.003179 0.46852 10.1399
171 4LKK SIA GAL 0.0006075 0.45278 10.1911
172 1NXJ GLV 0.003322 0.45042 10.3825
173 1NXJ TLA 0.001595 0.4429 10.3825
174 2OFE NAG 0.01664 0.43309 10.5634
175 2E1A MSE 0.01644 0.4192 10.6667
176 3EJ0 11X 0.01015 0.43576 10.7143
177 1QDS PGA 0.01736 0.41407 10.757
178 1O7N IND 0.000563 0.44178 11.3402
179 1SSQ CYS 0.000013 0.48445 11.6105
180 2XG5 EC5 0.03013 0.4205 11.9266
181 4NTX AMR 0.01776 0.4243 12
182 2HVK TBA 0.00008124 0.54672 12.2642
183 2FYU FDN 0.01072 0.40501 12.3457
184 4WK1 2BA 0.000915 0.41467 12.4031
185 2BZ1 TAU 0.006561 0.49141 12.7551
186 4PNO U5P 0.01095 0.41496 13.8889
187 2Q37 3AL 0.04562 0.4069 14.3646
188 1I1Q TRP 0.03794 0.40273 14.5969
189 1Y7P RIP 0.03707 0.40261 14.7982
190 4GO7 THR 0.03201 0.40237 15
191 1KDK DHT 0.004625 0.40913 15.2542
192 3FSY SCA 0.001082 0.43216 15.9639
193 2WCI GSH 0.02424 0.42018 16.2963
194 3UEC ALA ARG TPO LYS 0.03767 0.42036 16.4384
195 6FIV 3TL 0.003507 0.43542 17.6991
196 3LTW HLZ 0.02653 0.42304 18.2143
197 1KGQ SCO 0.0003911 0.45311 18.9781
198 1KGQ NPI 0.001019 0.43573 18.9781
199 1UO5 PIH 0.009199 0.48265 20.5882
200 1UO4 PIH 0.01 0.47145 20.5882
201 4MZU COA 0.00007181 0.41303 20.8333
202 2BS5 BGC GAL FUC 0.003555 0.40422 21.1111
203 3I8T LBT 0.01333 0.42781 21.3415
204 1JOT GAL A2G 0.0003944 0.48575 24.812
205 4EA7 COA 0.0000000604 0.42369 25.9091
206 4JCA CIT 0.02434 0.44927 27.5449
207 3I3X U22 0.00003171 0.43795 30.1158
208 2DTJ THR 0.03097 0.403 30.8989
209 3FS8 ACO 0.000009546 0.51685 31.5018
210 3FS8 TDR 0.00002293 0.49949 31.5018
211 1KRR ACO 0.001573 0.41963 31.5271
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