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: 119
No: Ligand ECFP6 Tc MDL keys Tc
1 FAS 1 1
2 FAD 1 1
3 FAY 0.859259 0.9875
4 RFL 0.852941 0.963855
5 6FA 0.794118 0.987654
6 DAL FAD PER 0.772414 0.951807
7 FAE 0.751773 0.987654
8 SFD 0.651007 0.860215
9 FDA 0.641892 0.906977
10 FNK 0.602564 0.876405
11 62F 0.572327 0.939024
12 F2N 0.566265 0.886364
13 FMN 0.543307 0.876543
14 FA9 0.526316 0.939759
15 6YU 0.516304 0.860215
16 CNV FAD 0.511905 0.908046
17 P6G FDA 0.511628 0.908046
18 FAD NBT 0.508876 0.83871
19 A2D 0.504065 0.875
20 P5F 0.491329 0.941176
21 FAD CNX 0.488506 0.8125
22 APR 0.488372 0.851852
23 AR6 0.488372 0.851852
24 AGS 0.484615 0.811765
25 SAP 0.484615 0.811765
26 M33 0.484375 0.864198
27 BA3 0.484127 0.875
28 FAD NBA 0.480663 0.802083
29 ATP 0.48062 0.851852
30 B4P 0.480315 0.875
31 ADP 0.480315 0.851852
32 AP5 0.480315 0.875
33 ANP 0.477273 0.831325
34 AQP 0.476923 0.851852
35 5FA 0.476923 0.851852
36 48N 0.469388 0.902439
37 OAD 0.467626 0.876543
38 GTA 0.465753 0.892857
39 AN2 0.465116 0.841463
40 AD9 0.462121 0.831325
41 3OD 0.460993 0.876543
42 RBF 0.460938 0.790123
43 FB0 0.460606 0.835165
44 139 0.460526 0.858824
45 AP0 0.46 0.835294
46 A22 0.459854 0.864198
47 ACP 0.458015 0.853659
48 8QN 0.456522 0.864198
49 PRX 0.454545 0.831325
50 A1R 0.453237 0.86747
51 G3A 0.452055 0.902439
52 T5A 0.45098 0.872093
53 G5P 0.44898 0.902439
54 ATF 0.448529 0.821429
55 50T 0.44697 0.819277
56 ACQ 0.444444 0.853659
57 PAJ 0.442857 0.847059
58 ADQ 0.442857 0.853659
59 5AL 0.441176 0.864198
60 ADX 0.439394 0.775281
61 CA0 0.439394 0.853659
62 A4P 0.437909 0.831461
63 25L 0.4375 0.864198
64 P33 FDA 0.436464 0.817204
65 5SV 0.435714 0.793103
66 TXE 0.434211 0.890244
67 OMR 0.434211 0.818182
68 ABM 0.434109 0.829268
69 A 0.433071 0.82716
70 AMP 0.433071 0.82716
71 4AD 0.432624 0.855422
72 ADJ 0.432258 0.818182
73 BIS 0.430556 0.802326
74 SRA 0.429688 0.788235
75 AFH 0.42953 0.825581
76 TXD 0.427632 0.890244
77 NXX 0.427632 0.865854
78 UP5 0.427632 0.878049
79 DND 0.427632 0.865854
80 6V0 0.427632 0.857143
81 SRP 0.42446 0.843373
82 PR8 0.423611 0.837209
83 TAT 0.423358 0.821429
84 AMO 0.422535 0.865854
85 PTJ 0.42069 0.835294
86 FYA 0.42069 0.864198
87 TXA 0.42069 0.865854
88 CNA 0.420382 0.865854
89 00A 0.41958 0.823529
90 AHX 0.41958 0.835294
91 MAP 0.41844 0.811765
92 NAI 0.418301 0.845238
93 AU1 0.41791 0.831325
94 AP2 0.416667 0.843373
95 A12 0.416667 0.843373
96 25A 0.415493 0.851852
97 AMP MG 0.415385 0.785714
98 COD 0.415094 0.842697
99 ADP BEF 0.414815 0.77907
100 BEF ADP 0.414815 0.77907
101 4TC 0.412903 0.879518
102 APC 0.411765 0.843373
103 NB8 0.410959 0.835294
104 ME8 0.410959 0.806818
105 1ZZ 0.410959 0.806818
106 4UW 0.409091 0.825581
107 NAX 0.409091 0.837209
108 RBY 0.408759 0.843373
109 ADV 0.408759 0.843373
110 ADP MG 0.407407 0.797619
111 P1H 0.405882 0.818182
112 OOB 0.405594 0.864198
113 A A 0.40411 0.829268
114 LAD 0.40411 0.825581
115 UPA 0.403846 0.86747
116 4UU 0.401316 0.833333
117 A3D 0.401235 0.876543
118 DLL 0.4 0.864198
119 XAH 0.4 0.806818
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2GQT; Ligand: FAD; Similar sites found: 99
This union binding pocket(no: 1) in the query (biounit: 2gqt.bio1) has 52 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1LNX URI 0.02047 0.44088 None
2 3F81 STT 0.0104 0.43993 1.86567
3 3BFV ADP 0.01803 0.43365 1.86567
4 2NCD ADP 0.02858 0.43154 2.23881
5 5GJC ATP 0.02364 0.4273 2.23881
6 1XTT U5P 0.03924 0.40574 2.31481
7 2CBZ ATP 0.01927 0.43819 2.53165
8 1G6H ADP 0.01091 0.45531 2.61194
9 3CV2 OXL 0.01359 0.45081 2.61194
10 2W58 ADP 0.01723 0.44318 2.9703
11 1G8S MET 0.0456 0.41947 3.04348
12 3B5J 12D 0.03774 0.42382 3.29218
13 4L80 OXL 0.01705 0.44289 3.35821
14 4AG5 ADP 0.01962 0.44211 3.35821
15 1E8G FCR 0.0003384 0.43328 3.35821
16 1E8G FAD 0.0003718 0.42961 3.35821
17 5AE2 FAD 0.000007282 0.41736 3.35821
18 5AE2 FYC 0.000007282 0.41736 3.35821
19 4YSW FAD 0.0001203 0.41601 3.35821
20 4YSW NAI 0.0001207 0.41587 3.35821
21 2X7I CIT 0.03848 0.41583 3.35821
22 1FNZ A2G 0.04983 0.41483 3.37553
23 1B74 DGN 0.03349 0.42392 3.54331
24 4M6G ALA ZGL 0.01577 0.44791 3.55556
25 2JBH 5GP 0.03317 0.42305 3.55556
26 5N9X THR 0.002567 0.49666 3.73134
27 1GOJ ADP 0.01117 0.46129 3.73134
28 5L3V GDP 0.03865 0.40911 3.73134
29 5G5G FAD 0.00002339 0.47357 3.93013
30 4YDS ATP 0.02258 0.43649 3.94737
31 4F4S EFO 0.04469 0.41962 3.94737
32 1FFU FAD 0.00003085 0.48413 4.10448
33 2AWN ADP 0.004944 0.47361 4.10448
34 5TSH ADP 0.04579 0.42096 4.10448
35 1S20 TLA 0.04429 0.407 4.10448
36 2GND MAN 0.04071 0.42549 4.36508
37 3LL5 IP8 0.01397 0.44527 4.41767
38 2XT3 ADP 0.02111 0.44262 4.47761
39 2R42 FPS 0.01741 0.41443 4.47761
40 5CKS 52L 0.04023 0.41139 4.47761
41 4TMN 0PK 0.02001 0.40364 4.47761
42 5E5U MLI 0.0006806 0.42567 4.52261
43 1MZV AMP 0.02176 0.42924 4.68085
44 4AUT FAD 0.0000005112 0.54241 4.85075
45 3NRZ FAD 0.00003263 0.4864 4.85075
46 1V97 FAD 0.0001158 0.41405 4.85075
47 1FIQ FAD 0.00003017 0.40945 4.85075
48 2PS1 ORO 0.009318 0.45346 4.86726
49 1HGX 5GP 0.02437 0.43046 4.91803
50 2WHX ADP 0.01767 0.44553 5.22388
51 3HRD FAD 0.000009492 0.43877 5.22388
52 4YMU ATP 0.03398 0.42246 5.22388
53 1V8K ANP 0.03411 0.41868 5.22388
54 4AIA ADK 0.03361 0.40459 5.31915
55 1JJ7 ADP 0.01294 0.45015 5.38462
56 4WZ6 ATP 0.0455 0.42036 5.51724
57 2Z49 AMG 0.02307 0.44789 5.59701
58 2DPY ADP 0.02972 0.42973 5.59701
59 3NHB ADP 0.03105 0.43023 5.97015
60 2OG2 MLI 0.003369 0.45844 6.34328
61 4P83 U5P 0.01433 0.43902 6.34328
62 4G86 BNT 0.03125 0.41905 6.34328
63 2ZFI ADP 0.04273 0.41335 6.34328
64 4LC1 GDP 0.04855 0.41032 6.34328
65 1Y63 ADP 0.0308 0.42108 6.52174
66 3CQL NAG 0.04109 0.42057 6.58436
67 4PPF FLC 0.00526 0.47337 6.71642
68 5GVR LMR 0.00121 0.51205 6.83761
69 3RET SAL 0.02623 0.41785 6.93069
70 2VOH CIT 0.007818 0.45972 7.00637
71 1QB7 ADE 0.01515 0.43772 7.20339
72 1GPM AMP 0.03712 0.4181 7.46269
73 1N62 FAD 0.0000355 0.41509 7.83133
74 2I0K FAD 0.000003608 0.52246 7.83582
75 2DVZ GLU 0.03687 0.41684 7.83582
76 5JSQ 6MS 0.0419 0.41045 7.87037
77 5XDR ADP 0.004356 0.46222 8.20895
78 1BO4 COA 0.02901 0.4225 8.20895
79 3B6C SDN 0.007024 0.46507 8.54701
80 3LRE ADP 0.0141 0.45388 8.58209
81 1GXU 2HP 0.000419 0.51354 8.79121
82 1ZN7 HSX 0.007057 0.45553 8.88889
83 3KO0 TFP 0.03732 0.41222 8.91089
84 3KL3 GCU 0.04009 0.40317 8.95522
85 4P8K 38C 0.0000008795 0.49758 9.16667
86 4P8K FAD 0.0000008795 0.49758 9.16667
87 1JI0 ATP 0.04447 0.41974 9.58333
88 1F0X FAD 0.00006238 0.46696 9.70149
89 2NSJ C2R 0.02554 0.42187 10.6509
90 1RM6 FAD 0.000007207 0.49443 10.8209
91 2HHP FLC 0.001355 0.52311 11.194
92 1T3Q FAD 0.00000984 0.49923 11.194
93 2UUU PL3 0.000005397 0.46884 11.194
94 2UUU FAD 0.000005397 0.46884 11.194
95 2Q4W FAD 0.000001842 0.53742 11.5672
96 3KC1 2T6 0.03332 0.40361 12.3134
97 3TDC 0EU 0.002256 0.46216 13.0597
98 3B9Q MLI 0.0166 0.43418 14.1791
99 4IEE AGS 0.01498 0.44214 19.7761
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