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Receptor
PDB id Resolution Class Description Source Keywords
2GQT 1.3 Å EC: 1.1.1.158 CRYSTAL STRUCTURE OF UDP-N-ACETYLENOLPYRUVYLGLUCOSAMINE REDUCTASE (MURB) FROM THERMUS CALDOPHILUS THERMUS CALDOPHILUS PEPTIDOGLYCAN BIOSYNTHESIS ENOLPYRUVYL-UDP-N- ACETYLGLUCOSAMINE FLAVIN ADENINE DINUCLEOTIDE SUBSTRATE COMPLEX ENZYME OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF UDP-N-ACETYLENOLPYRUVYLGLUCOSAMINE REDUCTASE (MURB) FROM THERMUS CALDOPHILUS PROTEINS V. 66 751 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:501;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
FAD A:601;
Valid;
none;
submit data
785.55 C27 H33 N9 O15 P2 Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2GQT 1.3 Å EC: 1.1.1.158 CRYSTAL STRUCTURE OF UDP-N-ACETYLENOLPYRUVYLGLUCOSAMINE REDUCTASE (MURB) FROM THERMUS CALDOPHILUS THERMUS CALDOPHILUS PEPTIDOGLYCAN BIOSYNTHESIS ENOLPYRUVYL-UDP-N- ACETYLGLUCOSAMINE FLAVIN ADENINE DINUCLEOTIDE SUBSTRATE COMPLEX ENZYME OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF UDP-N-ACETYLENOLPYRUVYLGLUCOSAMINE REDUCTASE (MURB) FROM THERMUS CALDOPHILUS PROTEINS V. 66 751 2006
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2GQT - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 2GQU - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
70% 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 2GQT - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 2GQU - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2GQT - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 2GQU - 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 : 2GQT; Ligand: FAD; Similar sites found with APoc: 199
This union binding pocket(no: 1) in the query (biounit: 2gqt.bio1) has 52 residues
No: Leader PDB Ligand Sequence Similarity
1 1LNX URI None
2 3LN9 FLC None
3 5VL2 9EG None
4 1JXN MFU 1.65289
5 3F81 STT 1.86567
6 3BFV ADP 1.86567
7 2NCD ADP 2.23881
8 1F9V ADP 2.23881
9 4A05 CBI 2.23881
10 1T5C ADP 2.23881
11 5Y6N ADP 2.23881
12 1HFU NAG NDG 2.23881
13 3GD8 GOL 2.24215
14 4DDY DN6 2.28137
15 4DE3 DN8 2.28137
16 1XTT U5P 2.31481
17 4NTO 1PW 2.41546
18 2CBZ ATP 2.53165
19 1TL2 NDG 2.54237
20 1G6H ADP 2.61194
21 3CV2 OXL 2.61194
22 2JLR ANP 2.61194
23 2PX8 SAH 2.61194
24 3WD6 GSH 2.73438
25 2W58 ADP 2.9703
26 5XQL C2E 2.98507
27 4FRZ ADP 2.98507
28 2XAU ADP 2.98507
29 3COB ADP 2.98507
30 6A20 ADP 2.98507
31 2Y65 ADP 2.98507
32 1WLE SRP 2.98507
33 1G8S MET 3.04348
34 1UPF URF 3.125
35 3B5J 12D 3.29218
36 5AE2 FAD 3.35821
37 6CS8 F9Y 3.35821
38 4L80 OXL 3.35821
39 4AG5 ADP 3.35821
40 1E8G FCR 3.35821
41 1E8G FAD 3.35821
42 1YQT ADP 3.35821
43 1BG2 ADP 3.35821
44 5AE2 FYC 3.35821
45 5YV5 ADP 3.35821
46 4YSW FAD 3.35821
47 4YSW NAI 3.35821
48 2X7I CIT 3.35821
49 3PB9 1BN 3.35821
50 4GNI ATP 3.35821
51 1FNZ A2G 3.37553
52 1B74 DGN 3.54331
53 2JBH 5GP 3.55556
54 5N9X THR 3.73134
55 1GOJ ADP 3.73134
56 1Y79 LYS TRP 3.73134
57 5L3V GDP 3.73134
58 1W55 GPP 3.77358
59 5XXS COA 3.78788
60 4G6I RS3 3.80952
61 5U32 GDP 3.81356
62 1XXA ARG 3.84615
63 4E03 ADP 3.8835
64 5G5G FAD 3.93013
65 4YDS ATP 3.94737
66 4F4S EFO 3.94737
67 6BJO DUY 4
68 1FFU FAD 4.10448
69 5E9G GLV 4.10448
70 2AWN ADP 4.10448
71 1O5O U5P 4.10448
72 5TSH ADP 4.10448
73 4L9Z OXL 4.10448
74 5O2N FLC 4.10448
75 3ZFD ANP 4.10448
76 1S20 TLA 4.10448
77 2DT9 THR 4.19162
78 3A4M ADP 4.23077
79 5ZAI COA 4.2471
80 4EKQ NPO 4.27807
81 2YVE MBT 4.32432
82 2PHU MAN MAN 4.36508
83 1Q8V MAN MAN 4.36508
84 2GND MAN 4.36508
85 4P86 5GP 4.37158
86 3LL5 IP8 4.41767
87 2XT3 ADP 4.47761
88 2R42 FPS 4.47761
89 1OJ4 ANP 4.47761
90 1BXG HCI 4.47761
91 5CKS 52L 4.47761
92 5ZBR ANP 4.47761
93 4TMN 0PK 4.47761
94 5E5U MLI 4.52261
95 1MZV AMP 4.68085
96 4AUT FAD 4.85075
97 1FIQ FAD 4.85075
98 3NRZ FAD 4.85075
99 3H4S ADP 4.85075
100 1V97 FAD 4.85075
101 2PS1 ORO 4.86726
102 1HGX 5GP 4.91803
103 1B0U ATP 4.96183
104 3HRD FAD 5.22388
105 2WHX ADP 5.22388
106 6FAA ADP 5.22388
107 4YMU ATP 5.22388
108 1V8K ANP 5.22388
109 1SJN DUP 5.29412
110 4AIA ADK 5.31915
111 1JJ7 ADP 5.38462
112 6G5J EM8 5.45455
113 2KIN ADP 5.46218
114 4WZ6 ATP 5.51724
115 3ACC 5GP 5.52486
116 1RRC ADP 5.59701
117 1RJW ETF 5.59701
118 2Z49 AMG 5.59701
119 2DPY ADP 5.59701
120 2Z48 A2G 5.59701
121 4IA6 EIC 5.59701
122 3R51 MMA 5.625
123 1B4B ARG 5.6338
124 3KIF GDL 5.66038
125 1JH7 UVC 5.97015
126 3NHB ADP 5.97015
127 3N5O GSH 5.97015
128 5HPY GDP 5.97015
129 2OG2 MLI 6.34328
130 4P83 U5P 6.34328
131 4G86 BNT 6.34328
132 2ZFI ADP 6.34328
133 4LC1 GDP 6.34328
134 2IDO TMP 6.45161
135 1Y63 ADP 6.52174
136 4JLS 3ZE 6.57895
137 3CQL NAG 6.58436
138 4PPF FLC 6.71642
139 4DG8 AMP 6.71642
140 4RZ3 ADP 6.71642
141 5NM7 GLY 6.76692
142 5GVR LMR 6.83761
143 1Z0A GDP 6.89655
144 3RET PYR 6.93069
145 3RET SAL 6.93069
146 2PZE ATP 6.9869
147 2VOH CIT 7.00637
148 1QB7 ADE 7.20339
149 1XX6 ADP 7.32984
150 5Y6Q FAD 7.46269
151 2D2F ADP 7.46269
152 1GPM AMP 7.46269
153 1LVG ADP 7.57576
154 1OGD RIP 7.63359
155 1V7Z CRN 7.69231
156 1N62 FAD 7.83133
157 2I0K FAD 7.83582
158 2DVZ GLU 7.83582
159 3WBZ ATP 7.83582
160 3FIU POP 8.03213
161 5XDR ADP 8.20895
162 1BO4 COA 8.20895
163 3B6C SDN 8.54701
164 3LRE ADP 8.58209
165 2VVG ADP 8.58209
166 5H3A D16 8.58209
167 1GXU 2HP 8.79121
168 3KO0 TFP 8.91089
169 3W8X FTK 8.95522
170 3W8X FAD 8.95522
171 4AGS GSH 8.95522
172 3KL3 GCU 8.95522
173 4P8K FAD 9.16667
174 4P8K 38C 9.16667
175 5WPJ NDP 9.32836
176 1JI0 ATP 9.58333
177 1F0X FAD 9.70149
178 4ZOH FAD 10.0746
179 2NSJ C2R 10.6509
180 1RM6 FAD 10.8209
181 2HHP FLC 11.194
182 1T3Q FAD 11.194
183 2UUU FAD 11.194
184 2UUU PL3 11.194
185 2Q4W FAD 11.5672
186 4QM7 GTP 11.6959
187 3KC1 2T6 12.3134
188 3TDC 0EU 13.0597
189 1Z0F GDP 13.4078
190 3B9Q MLI 14.1791
191 5C2N NAG 14.5833
192 4U00 ADP 14.7541
193 1QAW TRP 16.2162
194 5WJ6 B4A 17.1642
195 2VSS ACO 17.5373
196 2VSU ACO 17.5373
197 2V7Q ADP 18.1818
198 2RCN GDP 18.2836
199 4IEE AGS 19.7761
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