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Receptor
PDB id Resolution Class Description Source Keywords
1HSK 2.3 Å EC: 1.1.1.158 CRYSTAL STRUCTURE OF S. AUREUS MURB STAPHYLOCOCCUS AUREUS PEPTIDOGLYCAN SYNTHESIS CELL WALL CELL DIVISION OXIDOREDUCTASE NADP FLAVOPROTEIN FAD
Ref.: A STRUCTURAL VARIATION FOR MURB: X-RAY CRYSTAL STRUCTURE OF STAPHYLOCOCCUS AUREUS UDP-N-ACETYLENOLPYRUVYLGLUCOSAMINE REDUCTASE (MURB). BIOCHEMISTRY V. 40 2340 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FAD A:401;
Valid;
none;
submit data
785.55 C27 H33 N9 O15 P2 Cc1cc...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1HSK 2.3 Å EC: 1.1.1.158 CRYSTAL STRUCTURE OF S. AUREUS MURB STAPHYLOCOCCUS AUREUS PEPTIDOGLYCAN SYNTHESIS CELL WALL CELL DIVISION OXIDOREDUCTASE NADP FLAVOPROTEIN FAD
Ref.: A STRUCTURAL VARIATION FOR MURB: X-RAY CRYSTAL STRUCTURE OF STAPHYLOCOCCUS AUREUS UDP-N-ACETYLENOLPYRUVYLGLUCOSAMINE REDUCTASE (MURB). BIOCHEMISTRY V. 40 2340 2001
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1HSK - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1HSK - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1HSK - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FAD; Similar ligands found: 128
No: Ligand ECFP6 Tc MDL keys Tc
1 FAD 1 1
2 FAS 1 1
3 FAY 0.859259 0.9875
4 RFL 0.852941 0.963855
5 6FA 0.794118 0.987654
6 FAE 0.751773 0.987654
7 SFD 0.651007 0.860215
8 FDA 0.641892 0.906977
9 FNK 0.602564 0.876405
10 62F 0.572327 0.939024
11 F2N 0.566265 0.886364
12 FMN 0.543307 0.876543
13 FA9 0.526316 0.939759
14 6YU 0.516304 0.860215
15 P6G FDA 0.511628 0.908046
16 FAD NBT 0.508876 0.83871
17 A2D 0.504065 0.875
18 P5F 0.491329 0.941176
19 FAD CNX 0.488506 0.8125
20 AR6 0.488372 0.851852
21 APR 0.488372 0.851852
22 AGS 0.484615 0.811765
23 SAP 0.484615 0.811765
24 M33 0.484375 0.864198
25 BA3 0.484127 0.875
26 HEJ 0.48062 0.851852
27 ATP 0.48062 0.851852
28 ADP 0.480315 0.851852
29 B4P 0.480315 0.875
30 AP5 0.480315 0.875
31 ANP 0.477273 0.831325
32 AQP 0.476923 0.851852
33 5FA 0.476923 0.851852
34 48N 0.469388 0.902439
35 OAD 0.467626 0.876543
36 9X8 0.467626 0.833333
37 FAD NBA 0.467033 0.793814
38 GTA 0.465753 0.892857
39 AN2 0.465116 0.841463
40 AT4 0.465116 0.821429
41 AD9 0.462121 0.831325
42 3OD 0.460993 0.876543
43 RBF 0.460938 0.790123
44 FB0 0.460606 0.835165
45 139 0.460526 0.858824
46 AP0 0.46 0.835294
47 A22 0.459854 0.864198
48 ACP 0.458015 0.853659
49 8QN 0.456522 0.864198
50 PRX 0.454545 0.831325
51 A3R 0.453237 0.86747
52 A1R 0.453237 0.86747
53 G3A 0.452055 0.902439
54 T5A 0.45098 0.872093
55 G5P 0.44898 0.902439
56 ATF 0.448529 0.821429
57 50T 0.44697 0.819277
58 6YZ 0.445255 0.853659
59 ACQ 0.444444 0.853659
60 CNV FAD 0.443182 0.917647
61 ADQ 0.442857 0.853659
62 PAJ 0.442857 0.847059
63 5AL 0.441176 0.864198
64 ADX 0.439394 0.775281
65 CA0 0.439394 0.853659
66 A4P 0.437909 0.831461
67 25L 0.4375 0.864198
68 P33 FDA 0.436464 0.817204
69 5SV 0.435714 0.793103
70 OMR 0.434211 0.818182
71 TXE 0.434211 0.890244
72 ABM 0.434109 0.829268
73 A 0.433071 0.82716
74 AMP 0.433071 0.82716
75 4AD 0.432624 0.855422
76 ADJ 0.432258 0.818182
77 B5M 0.431507 0.878049
78 B5Y 0.431507 0.878049
79 BIS 0.430556 0.802326
80 SRA 0.429688 0.788235
81 AFH 0.42953 0.825581
82 NXX 0.427632 0.865854
83 DND 0.427632 0.865854
84 UP5 0.427632 0.878049
85 6V0 0.427632 0.857143
86 TXD 0.427632 0.890244
87 DQV 0.426667 0.8875
88 SRP 0.42446 0.843373
89 PR8 0.423611 0.837209
90 T99 0.423358 0.821429
91 TAT 0.423358 0.821429
92 AMO 0.422535 0.865854
93 TXA 0.42069 0.865854
94 FYA 0.42069 0.864198
95 PTJ 0.42069 0.835294
96 CNA 0.420382 0.865854
97 00A 0.41958 0.823529
98 AHX 0.41958 0.835294
99 MAP 0.41844 0.811765
100 NAI 0.418301 0.845238
101 AU1 0.41791 0.831325
102 A12 0.416667 0.843373
103 AP2 0.416667 0.843373
104 25A 0.415493 0.851852
105 9ZA 0.415493 0.845238
106 9ZD 0.415493 0.845238
107 COD 0.415094 0.842697
108 4TC 0.412903 0.879518
109 APC 0.411765 0.843373
110 ME8 0.410959 0.806818
111 1ZZ 0.410959 0.806818
112 NB8 0.410959 0.835294
113 4UW 0.409091 0.825581
114 NAX 0.409091 0.837209
115 F2R 0.408805 0.850575
116 RBY 0.408759 0.843373
117 ADV 0.408759 0.843373
118 P1H 0.405882 0.818182
119 OOB 0.405594 0.864198
120 LAD 0.40411 0.825581
121 A A 0.40411 0.829268
122 UPA 0.403846 0.86747
123 4UU 0.401316 0.833333
124 GA7 0.401316 0.865854
125 A3D 0.401235 0.876543
126 80F 0.401235 0.808989
127 XAH 0.4 0.806818
128 DLL 0.4 0.864198
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1HSK; Ligand: FAD; Similar sites found with APoc: 236
This union binding pocket(no: 1) in the query (biounit: 1hsk.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
1 1LNX URI None
2 1WUW TSU None
3 1ZEI CRS None
4 3IWD M2T None
5 4PI8 NAG AMU 0.877193
6 1B0U ATP 1.14504
7 6BR8 6OU 1.19048
8 6A20 ADP 1.22699
9 5ZBR ANP 1.22699
10 1O5O U5P 1.80995
11 2GK6 ADP 1.84049
12 5LTJ ADP 1.84049
13 3JQM GTP 1.91083
14 2W58 ADP 1.9802
15 3K0T BGC 2.0979
16 2WLT ASP 2.14724
17 6H45 QEI 2.14724
18 4L9Z OXL 2.14724
19 2JBH 5GP 2.22222
20 3QH2 3NM 2.26244
21 1M7G AV2 2.36967
22 4PX9 ADP 2.39726
23 4AUT FAD 2.45399
24 1MJT ITU 2.45399
25 1UKG MMA 2.45399
26 1Q8S MAN MMA 2.45399
27 1Q8Q MAN MMA 2.45399
28 2GKS ADP 2.45399
29 6FBA D48 2.45399
30 2PHX MAN MAN 2.45399
31 3RC3 ANP 2.45399
32 2X1L ADN 2.45399
33 4IV9 TSR 2.45399
34 1OXV ANP 2.45399
35 2VHL GLP 2.45399
36 3B5J 12D 2.46914
37 1NBU PH2 2.52101
38 1I4D GDP 2.60417
39 3NHB ADP 2.61438
40 1TMX HGX 2.73038
41 4PPF FLC 2.76074
42 1GOJ ADP 2.76074
43 4XWT U5P 2.76074
44 1F9V ADP 2.76074
45 1YQT ADP 2.76074
46 2B6N ALA PRO THR 2.8777
47 4QM7 GTP 2.92398
48 1ZUW DGL 2.94118
49 4DE3 DN8 3.04183
50 3W6X HZP 3.05677
51 5HCN GCP 3.06513
52 2CH5 NAG 3.06748
53 5CX6 CDP 3.06748
54 1O9P MLA 3.06748
55 2YGM GLA NAG GAL FUC 3.06748
56 6FAA ADP 3.06748
57 1G6H ADP 3.11284
58 2D2F ADP 3.2
59 3LL5 IP8 3.21285
60 2WHX ADP 3.23625
61 2IXE ATP 3.32103
62 4IF4 BEF 3.36538
63 2OG2 MLI 3.37423
64 3BRE C2E 3.37423
65 2XN5 FUN 3.37423
66 5E5U MLI 3.40909
67 5G5G FAD 3.45912
68 3UIE ANP 3.5
69 2ZFI ADP 3.55191
70 6CS8 F9Y 3.63036
71 3B9Q MLI 3.64238
72 2XAU ADP 3.68098
73 4CBX ATP 3.68098
74 1T5C ADP 3.68098
75 1BG2 ADP 3.69231
76 4CMI M4V 3.81944
77 4YSW FAD 3.98773
78 4YSW NAI 3.98773
79 4P8K 38C 3.98773
80 4P8K FAD 3.98773
81 2CJA ATP 3.98773
82 2CJ9 SSA 3.98773
83 4EHQ GBL 4.05405
84 5D63 FUC GLA GLA 4.09556
85 2NSJ C2R 4.14201
86 2X7I CIT 4.22078
87 5DQW ADP 4.2654
88 4KBF AMP 4.29448
89 6BMS POV 4.29448
90 1PCA CIT 4.29448
91 1XDS SAM 4.29448
92 3WCS MAN NAG 4.33071
93 2FWP ICR 4.37158
94 3W5J GDP 4.41176
95 5O96 SAM 4.4898
96 5YSQ INS 4.54545
97 4AG5 ADP 4.60123
98 4FRZ ADP 4.60123
99 3H4S ADP 4.60123
100 2DPY ADP 4.60123
101 1E8G FCR 4.60123
102 3COB ADP 4.60123
103 1E8G FAD 4.60123
104 5TSH ADP 4.60123
105 5TSH ANP 4.60123
106 1JJ7 ADP 4.61538
107 1QB7 ADE 4.66102
108 4YDS ATP 4.82456
109 1VR0 3SL 4.8583
110 1XKV ATP 4.90798
111 1UPF URF 4.91071
112 4RW3 SHV 4.96689
113 1D1Q 4NP 4.96894
114 2HHP FLC 5.21472
115 1V97 FAD 5.21472
116 1V8K ANP 5.21472
117 6APL C5P 5.21472
118 1JI0 ATP 5.41667
119 2XT3 ADP 5.52147
120 2VVG ADP 5.52147
121 3HQP OXL 5.52147
122 3KIF GDL 5.66038
123 5OFI 9TQ 5.7377
124 1XX6 ADP 5.75916
125 2QPU QPS 5.82822
126 2QPU QPU 5.82822
127 4B2D SER 5.82822
128 2JK0 ASP 5.84615
129 3JUC PCA 5.88235
130 1TL2 NDG 5.9322
131 1T3Q FAD 5.95238
132 1Y63 ADP 5.97826
133 2WW4 ADP 6.00707
134 4KFU ACP 6.13208
135 3GU3 SAH 6.13497
136 5J47 6JJ 6.13497
137 4WZ6 ATP 6.2069
138 1O9W NAG 6.21469
139 5NNS AKR 6.22222
140 1APZ ASP 6.38298
141 2AWN ADP 6.44172
142 5Y6Q FAD 6.44172
143 3LRE ADP 6.44172
144 1BXG HCI 6.44172
145 1BW9 PPY 6.44172
146 1C1X HFA 6.44172
147 2Q8M AMP 6.44172
148 3QV9 QV7 6.44172
149 1XTT U5P 6.48148
150 2DT9 THR 6.58683
151 5VCM UDP 6.74847
152 3P48 DUP 6.80272
153 6HKE MLT 6.91824
154 3RET SAL 6.93069
155 3RET PYR 6.93069
156 3E5P PPI 7.05521
157 4IA6 EIC 7.05521
158 3ZFD ANP 7.05521
159 2PS1 ORO 7.07965
160 5XQL C2E 7.2165
161 4U00 ADP 7.37705
162 4P6G 2FZ 7.52212
163 3UEC ALA ARG TPO LYS 7.53425
164 5U32 GDP 7.62712
165 2VOH CIT 7.64331
166 3MN9 ATP 7.66871
167 1V6A TRE 7.66871
168 3MN6 ATP 7.66871
169 5GVR LMR 7.69231
170 1GXU 2HP 7.69231
171 2PZE ATP 7.86026
172 2AK3 AMP 7.9646
173 1RRC ADP 7.97342
174 5AE2 FAD 7.97546
175 4PL8 ATP 7.97546
176 4PKG ATP 7.97546
177 5YPU ATP 7.97546
178 4PKI ATP 7.97546
179 2PAV ATP 7.97546
180 2FF6 ATP 7.97546
181 5YEE ATP 7.97546
182 2FF3 ATP 7.97546
183 5AE2 FYC 7.97546
184 5ZZB ATP 7.97546
185 2PBD ATP 7.97546
186 3KC1 2T6 7.97546
187 2CBZ ATP 8.01688
188 4C25 13P 8.01887
189 4P83 U5P 8.24176
190 5ZZA ATP 8.26446
191 3QPB URA 8.51064
192 1LVG ADP 8.58586
193 2GJP MAL 8.58896
194 5ZI9 FLC 8.84615
195 4IEE AGS 8.89571
196 1POT SPD 8.92308
197 4RDN 6MD 8.98204
198 1FFU FAD 9.05923
199 1RM6 FAD 9.20245
200 3A4M ADP 9.20245
201 2NU8 COA 9.375
202 2CNT COA 9.375
203 4ZOH FAD 9.52381
204 3TD3 GLY 9.7561
205 2A42 ATP 9.81595
206 2A40 ATP 9.81595
207 4YMU ATP 10.4545
208 3AB4 THR 10.6742
209 1KXP ATP 10.7362
210 5NNT DPV 10.8108
211 1F0X FAD 11.3497
212 3LN9 FLC 11.5108
213 3W8X FTK 11.5385
214 3W8X FAD 11.5385
215 4YDX TCE 11.9403
216 1N62 FAD 12.2699
217 5HWV MBN 12.3077
218 3O5N BR0 12.5
219 1FIQ FAD 12.5767
220 4R2I ANP 12.8571
221 3AFH GSU 12.8834
222 2UUU FAD 13.1902
223 2UUU PL3 13.1902
224 3NRZ FAD 13.4146
225 3B6C SDN 13.6752
226 2KIN ADP 14
227 4JLS 3ZE 14.4737
228 3IP8 B85 14.7239
229 3HY2 ATP 15.0485
230 2Q4W FAD 15.6442
231 1XXA ARG 16.6667
232 2I0K FAD 20.5521
233 3ZIA ADP 25.3968
234 3HRD FAD 30.7432
235 1B4B ARG 33.8028
236 2A3Z ATP 37.931
237 5YV5 ADP 50
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