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Receptor
PDB id Resolution Class Description Source Keywords
2MBR 1.8 Å EC: 1.1.1.158 MURB WILD TYPE, COMPLEX WITH ENOLPYRUVYL-UDP-N- ACETYLGLUCOSAMINE ESCHERICHIA COLI PEPTIDOGLYCAN SYNTHESIS CELL WALL CELL DIVISION OXIDOREDUCTASE NADP FLAVOPROTEIN FAD
Ref.: X-RAY CRYSTAL STRUCTURES OF THE S229A MUTANT AND WILD-TYPE MURB IN THE PRESENCE OF THE SUBSTRATE ENOLPYRUVYL-UDP-N-ACETYLGLUCOSAMINE AT 1.8-A RESOLUTION. BIOCHEMISTRY V. 36 806 1997
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EPU A:402;
Valid;
none;
submit data
677.4 C20 H29 N3 O19 P2 CC(=O...
FAD A:401;
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
2MBR 1.8 Å EC: 1.1.1.158 MURB WILD TYPE, COMPLEX WITH ENOLPYRUVYL-UDP-N- ACETYLGLUCOSAMINE ESCHERICHIA COLI PEPTIDOGLYCAN SYNTHESIS CELL WALL CELL DIVISION OXIDOREDUCTASE NADP FLAVOPROTEIN FAD
Ref.: X-RAY CRYSTAL STRUCTURES OF THE S229A MUTANT AND WILD-TYPE MURB IN THE PRESENCE OF THE SUBSTRATE ENOLPYRUVYL-UDP-N-ACETYLGLUCOSAMINE AT 1.8-A RESOLUTION. BIOCHEMISTRY V. 36 806 1997
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1MBB - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 1UXY - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
3 2MBR - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1MBB - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 1UXY - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
3 2MBR - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1MBB - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 1UXY - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
3 2MBR - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
4 4JB1 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
5 4JAY - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: EPU; Similar ligands found: 68
No: Ligand ECFP6 Tc MDL keys Tc
1 EPU 1 1
2 EPZ 0.770642 0.957747
3 EEB 0.747748 0.944444
4 UD2 0.742857 0.971429
5 UD1 0.742857 0.971429
6 U21 0.704918 0.85
7 U20 0.704918 0.85
8 UMA 0.697479 0.957747
9 HP7 0.681818 0.957143
10 MJZ 0.675676 0.930556
11 UD7 0.666667 0.943662
12 UPG 0.644231 0.957143
13 UFM 0.644231 0.957143
14 GUD 0.644231 0.957143
15 GDU 0.644231 0.957143
16 UD4 0.640351 0.930556
17 F5G 0.640351 0.943662
18 F5P 0.640351 0.930556
19 UDZ 0.632479 0.87013
20 UAG 0.626866 0.906667
21 UPF 0.611111 0.905405
22 U2F 0.611111 0.905405
23 UGA 0.6 0.942857
24 UGB 0.6 0.942857
25 U22 0.6 0.829268
26 UFG 0.59633 0.905405
27 UDM 0.587719 0.930556
28 HWU 0.584746 0.917808
29 12V 0.584746 0.917808
30 UML 0.575342 0.85
31 USQ 0.571429 0.814815
32 UDX 0.567568 0.929577
33 UAD 0.567568 0.929577
34 UDP 0.554455 0.901408
35 UTP 0.553398 0.901408
36 G3N 0.552632 0.90411
37 UD0 0.542253 0.8375
38 660 0.540541 0.916667
39 URM 0.540541 0.916667
40 4RA 0.528169 0.848101
41 UPU 0.527778 0.928571
42 IUG 0.524194 0.804878
43 UNP 0.523364 0.876712
44 3UC 0.521368 0.905405
45 U 0.49505 0.887324
46 U5P 0.49505 0.887324
47 UDH 0.491228 0.833333
48 UPP 0.491228 0.902778
49 2KH 0.477064 0.876712
50 C5G 0.470588 0.905405
51 44P 0.466667 0.864865
52 2QR 0.458333 0.839506
53 Y6W 0.457627 0.88
54 UDP UDP 0.453704 0.873239
55 UAG API 0.453416 0.848101
56 UP5 0.44697 0.822785
57 2GW 0.440945 0.944444
58 4TC 0.42963 0.802469
59 1GW 0.428571 0.906667
60 CSQ 0.425197 0.844156
61 CSV 0.425197 0.844156
62 URI 0.424242 0.828571
63 PMP UD1 0.414474 0.82716
64 UMA FGA LYS DAL DAL 0.412791 0.817073
65 CJB 0.411765 0.814286
66 U U 0.406504 0.888889
67 U3P 0.401869 0.873239
68 UA3 0.401869 0.873239
Ligand no: 2; 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 : 2MBR; Ligand: EPU; Similar sites found with APoc: 165
This union binding pocket(no: 1) in the query (biounit: 2mbr.bio1) has 54 residues
No: Leader PDB Ligand Sequence Similarity
1 3F4F UMP None
2 1XTT U5P 0.925926
3 3LRE ADP 1.47059
4 2OG2 MLI 1.76471
5 2Q4W FAD 1.76471
6 2VVG ADP 1.76471
7 5NNS AKR 1.77778
8 3NHB ADP 1.96078
9 4PPF FLC 2.05882
10 4KBF AMP 2.05882
11 1X14 NAD 2.05882
12 1OJ4 ANP 2.12014
13 1POT SPD 2.15385
14 4P86 5GP 2.18579
15 2I0K FAD 2.35294
16 5LTJ BEF 2.35294
17 5XDR ADP 2.35294
18 5TSH ANP 2.35294
19 5TSH ADP 2.35294
20 2XZ9 PYR 2.46914
21 5E5U MLI 2.51256
22 5AE2 FYC 2.64706
23 5AE2 FAD 2.64706
24 4FRZ ADP 2.64706
25 2PS1 ORO 2.65487
26 2PS1 PRP 2.65487
27 5Y6Q FAD 2.72727
28 1GOJ ADP 2.94118
29 1OXV ANP 2.94118
30 2GQS ADP 2.95359
31 3UIE ANP 3
32 2VOH CIT 3.18471
33 4P8K 38C 3.23529
34 4P8K FAD 3.23529
35 6GK6 MYR 3.23529
36 2WM4 VGJ 3.23529
37 3KC1 2T6 3.2641
38 2FJK 13P 3.27869
39 1RRC ADP 3.32226
40 5J75 6GQ 3.40909
41 4DDY DN6 3.42205
42 4WZ6 ATP 3.44828
43 4AG5 ADP 3.52941
44 6FBA D48 3.52941
45 6FAA ADP 3.52941
46 5XQL C2E 3.78007
47 2W58 ADP 3.9604
48 1LVG ADP 4.0404
49 4QM7 GTP 4.09357
50 1E8G FCR 4.11765
51 1E8G FAD 4.11765
52 3W8X FAD 4.11765
53 3W8X FTK 4.11765
54 3A4M ADP 4.11765
55 5C9P FUC 4.11765
56 3COB ADP 4.11765
57 3ZGE ASP 4.11765
58 1V97 FAD 4.11765
59 2PZE ATP 4.36681
60 4IEE AGS 4.41176
61 1F9V ADP 4.41176
62 5E9G GLV 4.41176
63 5GQI ATP 4.45344
64 1JI0 ATP 4.58333
65 3SRV S19 4.69314
66 2DPY ADP 4.70588
67 2D2F ADP 4.8
68 1JJV ATP 4.85437
69 4E03 ADP 4.85437
70 4MCC 21X 4.87805
71 4YMU ATP 5
72 3THR C2F 5.11945
73 4JLS 3ZE 5.26316
74 3B9Q MLI 5.29801
75 2DT9 THR 5.38922
76 4OOP DUP 5.42169
77 1O5O U5P 5.42986
78 3UEC ALA ARG TPO LYS 5.47945
79 2XCF BBQ 5.55556
80 1QK3 5GP 5.5794
81 5YV5 ADP 5.58824
82 1YQT ADP 5.58824
83 1B4B ARG 5.6338
84 4CVN ADP 5.83942
85 2GK6 ADP 5.88235
86 3KO0 TFP 5.94059
87 4JWX 1N4 6.07143
88 3T64 DU3 6.07735
89 4YDS ATP 6.14035
90 2AWN ADP 6.17647
91 4IHQ ADP 6.17647
92 4YSW FAD 6.17647
93 4YSW NAI 6.17647
94 3WD6 GSH 6.25
95 4AGS GSH 6.47059
96 4AUT FAD 6.47059
97 1FFU FAD 6.74847
98 3BJU ATP 6.76471
99 5GVR LMR 6.83761
100 5HWV MBN 6.92308
101 4PL8 ATP 7.05882
102 3V2U ATP 7.05882
103 2A42 ATP 7.05882
104 4PKI ATP 7.05882
105 4PKG ATP 7.05882
106 5ZZA ATP 7.05882
107 1KXP ATP 7.05882
108 5YPU ATP 7.05882
109 2FF3 ATP 7.05882
110 2FF6 ATP 7.05882
111 4P83 U5P 7.14286
112 4ZOH FAD 7.35294
113 2X1L MET 7.35294
114 3S0E EOL 7.56302
115 3FIU POP 7.63052
116 2WHX ADP 7.64706
117 5G5G FAD 7.64706
118 2UZH IPE 7.87879
119 2UUU FAD 7.94118
120 2UUU PL3 7.94118
121 1N62 FAD 7.94118
122 3O5N BR0 8.03571
123 3H4S ADP 8.14815
124 1T3Q FAD 8.23529
125 2WEL K88 8.25688
126 1RM6 FAD 8.69565
127 5JBX MLI 8.81226
128 4E28 9MZ 8.92308
129 4J0M BLD 9.11765
130 2XT3 ADP 9.41177
131 5JWI ARG GLU 9.41177
132 1FW1 GSH 9.72222
133 1UGY GLA GLC 9.77444
134 4AKB GAL 9.77444
135 1KUJ MMA 9.77444
136 3HRD FAD 9.7973
137 2Q8M AMP 9.93976
138 4L77 CNL 10
139 1FIQ FAD 10.0457
140 4CBX ATP 10.2362
141 1XX6 ADP 10.4712
142 2V7Q ADP 10.6061
143 4G6I RS3 10.9524
144 1B0U ATP 11.4504
145 2CBZ ATP 12.2363
146 1UPF URF 12.5
147 4RUS NDG 12.605
148 1F0X FAD 12.6471
149 1JJ7 ADP 12.6923
150 3NRZ FAD 13.4146
151 1GXU 2HP 14.2857
152 2OL1 UMP 14.2857
153 4P5E N6P 14.4737
154 2O1C PPV 15.3333
155 3LN9 FLC 17.2662
156 3ZIA ADP 17.4603
157 1PVC ILE SER GLU VAL 17.6471
158 5U32 GDP 18.2203
159 1G6H ADP 18.677
160 2A40 ATP 21.875
161 1XXA ARG 24.359
162 4U00 ADP 28.2787
163 5O74 GDP 30
164 1JAC AMG 40
165 2A3Z ATP 41.3793
Pocket No.: 2; Query (leader) PDB : 2MBR; Ligand: FAD; Similar sites found with APoc: 168
This union binding pocket(no: 2) in the query (biounit: 2mbr.bio1) has 55 residues
No: Leader PDB Ligand Sequence Similarity
1 3F4F UMP None
2 3LRE ADP 1.47059
3 2OG2 MLI 1.76471
4 2Q4W FAD 1.76471
5 2VVG ADP 1.76471
6 5NNS AKR 1.77778
7 3NHB ADP 1.96078
8 4PPF FLC 2.05882
9 4KBF AMP 2.05882
10 2WW4 ADP 2.12014
11 1OJ4 ANP 2.12014
12 1POT SPD 2.15385
13 4P86 5GP 2.18579
14 2I0K FAD 2.35294
15 5XDR ADP 2.35294
16 5TSH ANP 2.35294
17 5TSH ADP 2.35294
18 2XZ9 PYR 2.46914
19 5E5U MLI 2.51256
20 5AE2 FYC 2.64706
21 5AE2 FAD 2.64706
22 4FRZ ADP 2.64706
23 2PS1 ORO 2.65487
24 2PS1 PRP 2.65487
25 5Y6Q FAD 2.72727
26 1GOJ ADP 2.94118
27 2GQS ADP 2.95359
28 3R7F CP 2.96053
29 3UIE ANP 3
30 4O08 PO6 3.11526
31 2VOH CIT 3.18471
32 4P8K 38C 3.23529
33 4P8K FAD 3.23529
34 6GK6 MYR 3.23529
35 3KC1 2T6 3.2641
36 1RRC ADP 3.32226
37 5J75 6GQ 3.40909
38 4DDY DN6 3.42205
39 4WZ6 ATP 3.44828
40 4AG5 ADP 3.52941
41 6FBA D48 3.52941
42 6FAA ADP 3.52941
43 5K62 ASN VAL 3.52941
44 4PFT MAB 3.52941
45 5UNJ RJW 3.67347
46 5XQL C2E 3.78007
47 2XAU ADP 3.82353
48 2W58 ADP 3.9604
49 1LVG ADP 4.0404
50 4QM7 GTP 4.09357
51 1E8G FCR 4.11765
52 1E8G FAD 4.11765
53 3W8X FAD 4.11765
54 3W8X FTK 4.11765
55 3A4M ADP 4.11765
56 5C9P FUC 4.11765
57 3COB ADP 4.11765
58 3ZGE ASP 4.11765
59 1V97 FAD 4.11765
60 2Y91 98J 4.15094
61 5OVK NDP 4.29688
62 2PZE ATP 4.36681
63 4IEE AGS 4.41176
64 1F9V ADP 4.41176
65 5E9G GLV 4.41176
66 5GQI ATP 4.45344
67 1JI0 ATP 4.58333
68 4NFE BEN 4.64135
69 3SRV S19 4.69314
70 2DPY ADP 4.70588
71 2D2F ADP 4.8
72 1JJV ATP 4.85437
73 4E03 ADP 4.85437
74 4YMU ATP 5
75 3THR C2F 5.11945
76 2F7A BEZ 5.17241
77 3VX3 ADP 5.24194
78 4JLS 3ZE 5.26316
79 3B9Q MLI 5.29801
80 2DT9 THR 5.38922
81 4OOP DUP 5.42169
82 1O5O U5P 5.42986
83 3UEC ALA ARG TPO LYS 5.47945
84 2XCF BBQ 5.55556
85 1QK3 5GP 5.5794
86 5YV5 ADP 5.58824
87 1YQT ADP 5.58824
88 3K0T BGC 5.59441
89 1B4B ARG 5.6338
90 4CVN ADP 5.83942
91 2GK6 ADP 5.88235
92 3KO0 TFP 5.94059
93 4JWX 1N4 6.07143
94 4YDS ATP 6.14035
95 2AWN ADP 6.17647
96 4IHQ ADP 6.17647
97 4YSW FAD 6.17647
98 4YSW NAI 6.17647
99 3WD6 GSH 6.25
100 2RIF AMP 6.38298
101 2H92 C5P 6.39269
102 4AGS GSH 6.47059
103 4AUT FAD 6.47059
104 1FFU FAD 6.74847
105 3BJU ATP 6.76471
106 5GVR LMR 6.83761
107 5X20 AOT 7.05128
108 4PL8 ATP 7.05882
109 3V2U ATP 7.05882
110 2A42 ATP 7.05882
111 4PKI ATP 7.05882
112 4PKG ATP 7.05882
113 5ZZA ATP 7.05882
114 1KXP ATP 7.05882
115 5YPU ATP 7.05882
116 2FF3 ATP 7.05882
117 2FF6 ATP 7.05882
118 4P83 U5P 7.14286
119 4ZOH FAD 7.35294
120 3S0E EOL 7.56302
121 3FIU POP 7.63052
122 2WHX ADP 7.64706
123 5G5G FAD 7.64706
124 2UZH IPE 7.87879
125 2UUU FAD 7.94118
126 2UUU PL3 7.94118
127 1N62 FAD 7.94118
128 3O5N BR0 8.03571
129 3H4S ADP 8.14815
130 2FWP ICR 8.19672
131 1T3Q FAD 8.23529
132 4K33 ACP 8.30769
133 1RM6 FAD 8.69565
134 4E28 9MZ 8.92308
135 4J0M BLD 9.11765
136 2XT3 ADP 9.41177
137 5JWI ARG GLU 9.41177
138 1FW1 GSH 9.72222
139 1UGY GLA GLC 9.77444
140 3HRD FAD 9.7973
141 2Q8M AMP 9.93976
142 1FIQ FAD 10.0457
143 4CBX ATP 10.2362
144 1XX6 ADP 10.4712
145 2V7Q ADP 10.6061
146 1B7A OPE 10.7527
147 5FII PHE 10.7843
148 4G6I RS3 10.9524
149 1B0U ATP 11.4504
150 3IP8 B85 12.0968
151 2CBZ ATP 12.2363
152 1UPF URF 12.5
153 4RUS NDG 12.605
154 1F0X FAD 12.6471
155 1JJ7 ADP 12.6923
156 3NRZ FAD 13.4146
157 1GXU 2HP 14.2857
158 2OL1 UMP 14.2857
159 2O1C PPV 15.3333
160 3LN9 FLC 17.2662
161 3ZIA ADP 17.4603
162 1PVC ILE SER GLU VAL 17.6471
163 5U32 GDP 18.2203
164 1G6H ADP 18.677
165 2A40 ATP 21.875
166 1XXA ARG 24.359
167 4U00 ADP 28.2787
168 2A3Z ATP 41.3793
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