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Receptor
PDB id Resolution Class Description Source Keywords
1HM8 2.5 Å EC: 2.7.7.23 CRYSTAL STRUCTURE OF S.PNEUMONIAE N-ACETYLGLUCOSAMINE-1-PHOS URIDYLTRANSFERASE, GLMU, BOUND TO ACETYL COENZYME A STREPTOCOCCUS PNEUMONIAE ACETYLTRANSFERASE BIFUNCTIONAL DRUG DESIGN PYROPHOSPHORYLROSSMANN-LIKE FOLD LEFT-HANDED-BETA-HELIX TRIMER DOMAIN-INTERCHANGE TRANSFERASE
Ref.: CRYSTAL STRUCTURE OF STREPTOCOCCUS PNEUMONIAE N-ACETYLGLUCOSAMINE-1-PHOSPHATE URIDYLTRANSFERASE B ACETYL-COENZYME A REVEALS A NOVEL ACTIVE SITE ARCHI J.BIOL.CHEM. V. 276 11844 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACO A:1900;
B:2900;
Valid;
Valid;
none;
none;
submit data
809.571 C23 H38 N7 O17 P3 S CC(=O...
CA A:1901;
A:1902;
B:2901;
B:2902;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
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 (25)
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 2V0I - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
9 2V0L - URI C9 H12 N2 O6 C1=CN(C(=O....
10 2V0J - H2U C9 H15 N2 O9 P C1CN(C(=O)....
11 4KPX ic50 = 0.05 uM 1SE C19 H14 N4 O5 c1ccnc(c1)....
12 4KNR ic50 = 1.8 uM 1S8 C29 H24 N4 O3 COc1cc2c(c....
13 2VD4 ic50 = 18 uM P21 C24 H31 Cl N2 O2 COCCCN([C@....
14 4KQL ic50 = 0.0017 uM 1SG C24 H19 N5 O5 COc1cc(cc(....
15 1HV9 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
16 2OI6 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
17 2OI5 - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
18 1HM9 - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
19 1HM8 - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
20 4AAW ic50 = 0.5 uM R84 C29 H37 N3 O11 S COc1cc(c(c....
21 1G97 - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
22 4AC3 ic50 = 110 uM R83 C22 H29 N3 O5 S CC(=O)Nc1c....
23 3DJ4 - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
24 4G87 - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
25 6GE9 Kd = 250 uM ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ACO; Similar ligands found: 178
No: Ligand ECFP6 Tc MDL keys Tc
1 ACO 1 1
2 3KK 0.9 0.988636
3 CAO 0.898305 0.934066
4 COS 0.898305 0.944444
5 2MC 0.893443 0.945652
6 OXK 0.892562 0.966292
7 MC4 0.887097 0.935484
8 CO6 0.885246 0.988636
9 1VU 0.885246 0.977528
10 CAA 0.879032 0.977273
11 SOP 0.877049 0.966292
12 MLC 0.870968 0.966292
13 BCO 0.870968 0.966292
14 1HE 0.870968 0.966667
15 3HC 0.870968 0.977273
16 IVC 0.870968 0.977273
17 FYN 0.868852 0.965909
18 MCA 0.864 0.977528
19 COO 0.864 0.966292
20 COK 0.861789 0.944444
21 COA 0.857143 0.965909
22 SCA 0.857143 0.966292
23 0T1 0.857143 0.94382
24 DCA 0.855932 0.94382
25 CMC 0.854839 0.944444
26 30N 0.85124 0.885417
27 HGG 0.850394 0.966292
28 BYC 0.850394 0.966292
29 COW 0.850394 0.955556
30 IRC 0.850394 0.977273
31 1GZ 0.850394 0.955556
32 BCA 0.84375 0.955556
33 FAQ 0.84375 0.966292
34 2CP 0.84252 0.955556
35 A1S 0.84127 0.966292
36 ETB 0.840336 0.932584
37 GRA 0.837209 0.966292
38 HXC 0.837209 0.988764
39 AMX 0.836066 0.954545
40 TGC 0.830769 0.955556
41 SCO 0.829268 0.94382
42 CMX 0.829268 0.94382
43 2NE 0.824427 0.945055
44 1CZ 0.824427 0.955556
45 CO8 0.824427 0.988764
46 FAM 0.822581 0.923077
47 FCX 0.822581 0.913043
48 COF 0.821705 0.923913
49 3CP 0.821705 0.944444
50 2KQ 0.821705 0.988764
51 MYA 0.818182 0.988764
52 ST9 0.818182 0.988764
53 UCC 0.818182 0.988764
54 DCC 0.818182 0.988764
55 MFK 0.818182 0.988764
56 5F9 0.818182 0.988764
57 HAX 0.816 0.923077
58 4CA 0.815385 0.934066
59 7L1 0.814516 1
60 WCA 0.80597 0.945055
61 CS8 0.80597 0.977778
62 SCD 0.804688 0.94382
63 MCD 0.80315 0.966292
64 CA6 0.80315 0.896907
65 HDC 0.8 0.988764
66 4KX 0.8 0.934783
67 CIC 0.796992 0.944444
68 NMX 0.796875 0.875
69 MRR 0.794118 0.988764
70 MRS 0.794118 0.988764
71 4CO 0.791045 0.934066
72 0FQ 0.791045 0.944444
73 CAJ 0.790698 0.944444
74 YNC 0.788321 0.955556
75 DAK 0.788321 0.934783
76 0ET 0.785185 0.966667
77 01A 0.785185 0.904255
78 8Z2 0.782609 0.977778
79 HFQ 0.781022 0.923913
80 1CV 0.779412 0.966292
81 YE1 0.778626 0.933333
82 NHM 0.773723 0.966667
83 UOQ 0.773723 0.966667
84 NHW 0.773723 0.966667
85 CA8 0.766917 0.877551
86 F8G 0.762238 0.946237
87 1HA 0.760563 0.945055
88 NHQ 0.746479 0.955056
89 S0N 0.744526 0.923077
90 CCQ 0.744526 0.945652
91 01K 0.743056 0.966292
92 COT 0.737931 0.944444
93 CA3 0.727891 0.944444
94 UCA 0.721854 0.988764
95 CO7 0.713235 0.966292
96 CA5 0.703947 0.904255
97 93P 0.699346 0.934066
98 COD 0.692913 0.954545
99 93M 0.666667 0.934066
100 4BN 0.656627 0.946237
101 5TW 0.656627 0.946237
102 OXT 0.634731 0.946237
103 HMG 0.62585 0.933333
104 PLM COA 0.61745 0.955556
105 COA PLM 0.61745 0.955556
106 JBT 0.609195 0.926316
107 BSJ 0.594118 0.913979
108 PAP 0.577586 0.784091
109 ASP ASP ASP ILE CMC NH2 0.557576 0.902174
110 PPS 0.53719 0.729167
111 191 0.532895 0.877551
112 RFC 0.53125 0.966667
113 SFC 0.53125 0.966667
114 A3P 0.525862 0.772727
115 ACE SER ASP ALY THR NH2 COA 0.511111 0.923077
116 0WD 0.503497 0.763441
117 PTJ 0.462687 0.842697
118 3AM 0.461538 0.761364
119 3OD 0.451852 0.797753
120 A22 0.450382 0.786517
121 PUA 0.447368 0.793478
122 A2D 0.446281 0.775281
123 PAJ 0.443609 0.853933
124 SAP 0.440945 0.8
125 ATR 0.440945 0.772727
126 AGS 0.440945 0.8
127 OAD 0.437037 0.797753
128 ADP 0.435484 0.795455
129 A2R 0.431818 0.786517
130 BA3 0.427419 0.775281
131 NA7 0.426471 0.829545
132 9X8 0.426471 0.8
133 HEJ 0.425197 0.795455
134 ATP 0.425197 0.795455
135 B4P 0.424 0.775281
136 AP5 0.424 0.775281
137 ADQ 0.422222 0.777778
138 AQP 0.421875 0.795455
139 AR6 0.421875 0.775281
140 5FA 0.421875 0.795455
141 2A5 0.421875 0.818182
142 APR 0.421875 0.775281
143 48N 0.42069 0.802198
144 AN2 0.420635 0.786517
145 FYA 0.42029 0.786517
146 M33 0.417323 0.786517
147 SRP 0.413534 0.808989
148 ANP 0.412214 0.777778
149 YLB 0.412162 0.877778
150 FA5 0.411348 0.788889
151 YLP 0.410959 0.877778
152 ME8 0.410072 0.835165
153 AT4 0.409449 0.808989
154 APU 0.409396 0.76087
155 5AL 0.409091 0.786517
156 7D3 0.408 0.766667
157 F2R 0.407895 0.836957
158 NJP 0.407895 0.78022
159 AD9 0.407692 0.777778
160 25L 0.407143 0.786517
161 7D4 0.40625 0.766667
162 CA0 0.40625 0.777778
163 ATF 0.406015 0.769231
164 A A A 0.405797 0.786517
165 A2P 0.404762 0.761364
166 9ZA 0.404412 0.791209
167 8QN 0.404412 0.786517
168 9ZD 0.404412 0.791209
169 LAQ 0.40411 0.815217
170 NDP 0.403974 0.763441
171 ACP 0.403101 0.797753
172 ACQ 0.401515 0.797753
173 YAP 0.401408 0.78022
174 ATP A A A 0.401408 0.744444
175 TXA 0.4 0.788889
176 NB8 0.4 0.782609
177 PAX 0.4 0.768421
178 1ZZ 0.4 0.855556
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4AAW; Ligand: R84; Similar sites found with APoc: 47
This union binding pocket(no: 1) in the query (biounit: 4aaw.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
1 1OFL NGK GCD 1.52505
2 5KJW 53C 1.63934
3 4RF7 ARG 1.96078
4 2Z48 NGA 2.08333
5 1RJW ETF 2.35988
6 5L2R MLA 2.61438
7 1GPM AMP 2.61438
8 5FPE 3TR 2.84238
9 6EWZ APC 3.37553
10 3UG4 AHR 3.7037
11 2VL1 GLY GLY 4.13943
12 6E1Q CFA 4.13943
13 4G9N NGA 4.1958
14 1QKQ MAN 4.22535
15 2POC UD1 4.35967
16 3RF4 FUN 5.17241
17 2UVO NDG 5.26316
18 2UVO NAG 5.26316
19 5FUI APY 5.30303
20 1J2Z SOG 6.66667
21 1LSH PLD 6.89655
22 4MOB ADP 6.92771
23 4ZTD ALA GLY ALA GLY ALA 7.11462
24 2EB5 OXL 7.11611
25 2NU8 COA 7.63889
26 4HZD COA 8.15603
27 3NZ1 3NY 8.42912
28 5UF1 FUC GAL NAG 8.50202
29 1SSQ CYS 11.6105
30 5HZ9 5M8 11.8519
31 2XG5 EC5 11.9266
32 2XG5 EC2 11.9266
33 2WLG SOP 12.5581
34 6GNO XDI 12.5926
35 5E3Q SCA 15.894
36 3FSY SCA 15.9639
37 2ZQO NGA 16.1538
38 1KGQ SCO 18.9781
39 1KGQ NPI 18.9781
40 4MZU COA 20.8333
41 6FA4 D1W 23.6994
42 4EA7 JB2 25.9091
43 4EA7 COA 25.9091
44 3I3X U22 30.1158
45 3FS8 ACO 31.5018
46 3FS8 TDR 31.5018
47 1KRR ACO 31.5271
Pocket No.: 2; Query (leader) PDB : 4AAW; Ligand: R84; 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: 4aaw.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4AAW; Ligand: R84; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4aaw.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
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