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: 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 : 1HSK; Ligand: FAD; Similar sites found: 55
This union binding pocket(no: 1) in the query (biounit: 1hsk.bio1) has 36 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1WUW TSU 0.02673 0.42361 None
2 5GJC ATP 0.02058 0.4168 1.80995
3 4PX9 ADP 0.04382 0.40327 2.39726
4 4AUT FAD 0.000000172 0.55314 2.45399
5 2X1L ADN 0.02035 0.40981 2.45399
6 1TMX HGX 0.01082 0.40693 2.73038
7 4PPF FLC 0.004382 0.46154 2.76074
8 1GOJ ADP 0.01457 0.43407 2.76074
9 2B6N ALA PRO THR 0.02963 0.41114 2.8777
10 5HCN GCP 0.03131 0.40383 3.06513
11 2YGM GLA NAG GAL FUC 0.04251 0.40397 3.06748
12 5E5U MLI 0.0009764 0.44908 3.40909
13 5G5G FAD 0.000009681 0.49422 3.45912
14 2ZFI ADP 0.03844 0.40269 3.55191
15 3B9Q MLI 0.001491 0.48045 3.64238
16 4CMI M4V 0.03133 0.4005 3.81944
17 4P8K FAD 0.0000001572 0.47295 3.98773
18 4P8K 38C 0.0000001572 0.47295 3.98773
19 1E8G FAD 0.0001704 0.44995 4.60123
20 1E8G FCR 0.0001589 0.44989 4.60123
21 4AG5 ADP 0.008248 0.44949 4.60123
22 2DPY ADP 0.01591 0.43109 4.60123
23 4YDS ATP 0.01636 0.43044 4.82456
24 4RW3 SHV 0.04693 0.41738 4.96689
25 1D1Q 4NP 0.02732 0.41618 4.96894
26 1V97 FAD 0.00004784 0.48496 5.21472
27 1JI0 ATP 0.03815 0.41038 5.41667
28 3JUC PCA 0.02342 0.42485 5.88235
29 1T3Q FAD 0.000006639 0.49444 5.95238
30 4WZ6 ATP 0.03765 0.41214 6.2069
31 3RET SAL 0.03171 0.40024 6.93069
32 2VOH CIT 0.03048 0.4189 7.64331
33 5GVR LMR 0.0006622 0.52989 7.69231
34 1GXU 2HP 0.001207 0.46491 7.69231
35 5AE2 FAD 0.0000004994 0.40335 7.97546
36 5AE2 FYC 0.0000004994 0.40335 7.97546
37 2PBD ATP 0.0157 0.40257 7.97546
38 2CBZ ATP 0.02729 0.41917 8.01688
39 4IEE AGS 0.02092 0.42041 8.89571
40 1FFU FAD 0.00001629 0.47897 9.05923
41 1RM6 FAD 0.000001077 0.52752 9.20245
42 4YMU ATP 0.0181 0.42374 10.4545
43 1KXP ATP 0.01088 0.4098 10.7362
44 1F0X FAD 0.000001262 0.52193 11.3497
45 3W8X FAD 0.0003182 0.44219 11.5385
46 1N62 FAD 0.00000984 0.48977 12.2699
47 1FIQ FAD 0.0000263 0.467 12.5767
48 4R2I ANP 0.04162 0.4083 12.8571
49 2UUU PL3 0.0000002512 0.56736 13.1902
50 2UUU FAD 0.0000002512 0.56736 13.1902
51 3NRZ FAD 0.00003499 0.46564 13.4146
52 1ZN7 HSX 0.03059 0.40786 13.8889
53 2Q4W FAD 0.0000005532 0.52523 15.6442
54 2I0K FAD 0.0000002666 0.54102 20.5521
55 3HRD FAD 0.000003079 0.51237 30.7432
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