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Receptor
PDB id Resolution Class Description Source Keywords
5CGE 1.62 Å EC: 2.7.1.50 STRUCTURE OF HYDROXYETHYLTHIAZOLE KINASE THIM FROM STAPHYLOC AUREUS IN COMPLEX WITH SUBSTRATE ANALOG 2-(2-METHYL-1H-IMIDY L)ETHANOL STAPHYLOCOCCUS AUREUS SUBSP. AUREUS MRORGANISM_TAXID: 282458 BACTERIAL THIAMINE BIOSYNTHESIS HYDROXYETHYLTHIAZOLE KINASESUBSTRATE ANALOG TRANSFERASE
Ref.: STRUCTURE OF THIM FROM VITAMIN B1 BIOSYNTHETIC PATH STAPHYLOCOCCUS AUREUS - INSIGHTS INTO A NOVEL PRO-D APPROACH ADDRESSING MRSA INFECTIONS. SCI REP V. 6 22871 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG C:303;
B:302;
C:302;
A:302;
E:302;
Part of Protein;
Invalid;
Part of Protein;
Invalid;
Part of Protein;
none;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
51F E:301;
D:301;
B:301;
A:301;
D:302;
C:301;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
submit data
126.156 C6 H10 N2 O Cc1nc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5CGE 1.62 Å EC: 2.7.1.50 STRUCTURE OF HYDROXYETHYLTHIAZOLE KINASE THIM FROM STAPHYLOC AUREUS IN COMPLEX WITH SUBSTRATE ANALOG 2-(2-METHYL-1H-IMIDY L)ETHANOL STAPHYLOCOCCUS AUREUS SUBSP. AUREUS MRORGANISM_TAXID: 282458 BACTERIAL THIAMINE BIOSYNTHESIS HYDROXYETHYLTHIAZOLE KINASESUBSTRATE ANALOG TRANSFERASE
Ref.: STRUCTURE OF THIM FROM VITAMIN B1 BIOSYNTHETIC PATH STAPHYLOCOCCUS AUREUS - INSIGHTS INTO A NOVEL PRO-D APPROACH ADDRESSING MRSA INFECTIONS. SCI REP V. 6 22871 2016
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5CGA - KP6 C8 H14 N2 O Cc1c(c(n(n....
2 5COJ - TZE C6 H9 N O S Cc1c(scn1)....
3 5CGE - 51F C6 H10 N2 O Cc1nccn1CC....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5CGA - KP6 C8 H14 N2 O Cc1c(c(n(n....
2 5COJ - TZE C6 H9 N O S Cc1c(scn1)....
3 5CGE - 51F C6 H10 N2 O Cc1nccn1CC....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5CGA - KP6 C8 H14 N2 O Cc1c(c(n(n....
2 5COJ - TZE C6 H9 N O S Cc1c(scn1)....
3 5CGE - 51F C6 H10 N2 O Cc1nccn1CC....
4 1ESQ - TZP C6 H10 N O4 P S Cc1c(scn1)....
5 1EKK - TZE C6 H9 N O S Cc1c(scn1)....
6 1C3Q - TZE C6 H9 N O S Cc1c(scn1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 51F; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 51F 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5CGE; Ligand: 51F; Similar sites found with APoc: 125
This union binding pocket(no: 1) in the query (biounit: 5cge.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 3LCC SAH None
2 6A8H AHR AHR AHR 1.08303
3 4USF 6UI 1.08303
4 4NBT NAD 1.25
5 3BZ3 YAM 1.44928
6 5FBN 5WF 1.47601
7 3EKK GS2 1.80505
8 6ECW SAH 1.80505
9 3G2O SAM 1.80505
10 5KOK SAH 1.80505
11 5KOK S9T 1.80505
12 5HES 032 1.80505
13 3RJ5 NAD 1.9685
14 4EUU BX7 2.16606
15 5UR1 YY9 2.16606
16 3KRL KRL 2.16606
17 3LXK MI1 2.16606
18 3GGF GVD 2.16606
19 5AE2 FAD 2.16606
20 5XVG 8FX 2.16606
21 5TA6 79D 2.16606
22 1U7Z PMT 2.21239
23 2HK5 1BM 2.22222
24 3E5A VX6 2.23881
25 1Q8O MAN MMA 2.38095
26 4U44 3D9 2.52708
27 5BVE 4VG 2.52708
28 6ECU SAH 2.52708
29 4AG8 AXI 2.52708
30 1F8G NAD 2.52708
31 3CY2 MB9 2.52708
32 6F7L FAD 2.52708
33 3ZYR NAG NAG BMA MAN MAN NAG NAG 2.52708
34 3KV8 FAH 2.8777
35 4YZN 4K5 2.88809
36 3TKI S25 2.88809
37 5WO4 B7V 2.88809
38 5OCM NAP 2.88809
39 5ESO ISC 2.88809
40 5ESO TDP 2.88809
41 4UX9 ANP 2.88809
42 2HY0 306 2.88809
43 3G5N PB2 2.88809
44 1H65 GDP 2.96296
45 4NEC SAH 3.0303
46 4GJ3 0XP 3.2491
47 1DL5 SAH 3.2491
48 1CSI CMX 3.2491
49 1CSI OAA 3.2491
50 3ELW SAM 3.2491
51 6GIU L69 3.2491
52 4TWP AXI 3.32103
53 6CI9 NAP 3.4749
54 1OPK P16 3.61011
55 3KDU NKS 3.61011
56 4E1Z 0MX 3.61011
57 3RI1 3RH 3.61011
58 5HSA FAS 3.61011
59 3O7B SAH 3.68852
60 1RPN NDP 3.8806
61 1SB8 NAD 3.97112
62 1UA7 ACI GLD GLC ACI G6D BGC 3.97112
63 1ZX5 LFR 4
64 5H5F SAM 4.2735
65 4E93 GUI 4.33213
66 2WTX VDO 4.33213
67 4FL3 ANP 4.33213
68 3LU1 NAD 4.33213
69 1ZOS MTM 4.34783
70 5O96 SAM 4.4898
71 1JG3 ADN 4.68085
72 2R4J FAD 4.69314
73 2R4J 13P 4.69314
74 4I94 ANP 4.69314
75 1EM6 NBG 4.69314
76 1BZL GCG 5.05415
77 1T3Q FAD 5.05415
78 1NP7 FAD 5.05415
79 3GYQ SAM 5.14706
80 1A59 COA 5.41516
81 2HQM FAD 5.41516
82 5GM1 SAH 5.41516
83 4TQK NAG 5.41516
84 3AQV TAK 5.41516
85 6GKV SAH 5.77617
86 4U0I 0LI 5.77617
87 4AUA 4AU 5.77617
88 1TLL NAP 5.77617
89 4QOS ADP 6.03774
90 4NW6 2NS 6.13718
91 2Z7R STU 6.13718
92 6CUZ FEV 6.13718
93 2JLD AG1 6.13718
94 2WA2 SAM 6.15942
95 4UP4 GAL NAG 6.4982
96 4ASE AV9 6.4982
97 3QWI NAP 6.66667
98 2UUU FAD 6.85921
99 2UUU PL3 6.85921
100 2QF7 COA 6.85921
101 6AMI TRP 6.85921
102 1FK8 NAD 7.00389
103 6AM8 PLT 7.22022
104 2PZI AXX 7.22022
105 6AM8 TRP 7.22022
106 4XTX 590 7.40741
107 3CR3 ADP 7.43802
108 4ZUL UN1 7.58123
109 2AJH MET 7.65306
110 2WME NAP 7.94224
111 5WA0 MSS 7.94224
112 5AHM IMP 7.94224
113 4WNP 3RJ 8.7108
114 5M3E APR 9.09091
115 3HRD FAD 9.375
116 1EGD FAD 9.38628
117 1N62 FAD 9.63855
118 5M58 SAH 10
119 2UYQ SAM 10.3226
120 5YJF SAH 10.8303
121 3PD2 A3S 12.2449
122 1T36 ADP 14.4404
123 1IXE COA 16.6065
124 4IXH IMP 16.9675
125 5DH3 5BS 19.8556
Pocket No.: 2; Query (leader) PDB : 5CGE; Ligand: 51F; Similar sites found with APoc: 41
This union binding pocket(no: 2) in the query (biounit: 5cge.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 5NE2 DGL 2.16606
2 5U6C 7YS 2.16606
3 12AS AMP 2.52708
4 4GA6 AMP 2.52708
5 1EYN 2AN 2.52708
6 3GBR PRP 2.88809
7 1BRW URA 2.88809
8 5Z21 NAI 2.88809
9 5MPT SAH 2.88809
10 1L3I SAH 3.125
11 4E5N NAD 3.2491
12 2Z9C DTC 3.5
13 3NW7 LGV 3.61011
14 2ZB4 5OP 3.61011
15 2ZB4 NAP 3.61011
16 5ZEC NAP 3.61011
17 5O4J SAH 3.64964
18 5O4J 9KH 3.64964
19 3FXU TSU 3.97112
20 4F2Q QUS 4.26357
21 1JS3 PLP 142 4.32099
22 6GNA FAD 4.33213
23 5DN9 NAD 4.33213
24 4X7R UDP 4.69314
25 4X7R 3YW 4.69314
26 4XYB NDP 4.69314
27 1Z0S ATP 5.41516
28 4U7W NDP 5.41516
29 1BCJ NGA 5.84416
30 4CNE SAH 6.13718
31 1IXI 2HP 6.85921
32 4PNI KQQ 7.94224
33 6GQM F8H 7.94224
34 4C2V YJA 8.30325
35 3WGT QSC 8.66426
36 1VBO MAN MAN MAN 8.72483
37 5Y6Q MCN 9.25926
38 6CED EYA 10.2804
39 4CNG SAH 12.9412
40 5J60 FAD 19.8556
41 4JNA FAD 21.4706
Pocket No.: 3; Query (leader) PDB : 5CGE; Ligand: 51F; Similar sites found with APoc: 104
This union binding pocket(no: 3) in the query (biounit: 5cge.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 5LAU AR6 0.722022
2 1IYE PGU 1.44404
3 3JQ8 NAP 1.80505
4 3JQ9 NAP 1.80505
5 4CMI NAP 1.80505
6 4CM9 NAP 1.80505
7 1ZY5 ANP 2.16606
8 4MFL MFK 2.16606
9 4B7X NAP 2.16606
10 2IV2 MGD 2.16606
11 2OFV 242 2.16606
12 4AZJ SEP PLP 2.16606
13 2IHT TPP 2.16606
14 1V7Z CRN 2.30769
15 5JKG 6LF 2.52708
16 5OBU ANP 2.52708
17 1QZR ANP 2.52708
18 6ES0 BW8 2.52708
19 4EWH T77 2.54545
20 5GT9 NAP 2.6616
21 3TN7 NJP 2.72374
22 2ZE7 DST 2.7668
23 2ZE7 AMP 2.7668
24 5V2J 7WV 2.88809
25 5V2J UDP 2.88809
26 2IO8 ADP 2.88809
27 5H2D ERG 2.88809
28 4BCN T9N 3.05344
29 5NQR 958 3.19635
30 1NLI ADE 3.22581
31 4LY9 S6P 3.2491
32 4LY9 1YY 3.2491
33 5WNL STU 3.2491
34 3DLS ADP 3.2491
35 5JIC ADP 3.2967
36 4N65 FMN 3.30189
37 2DTX BMA 3.40909
38 6C0T EE4 3.61011
39 1ORR NAD 3.61011
40 4QED NAP 3.62903
41 3M2W L8I 3.67893
42 3D04 SAK 3.77358
43 4C0X FMN 3.94089
44 1SB8 UD2 3.97112
45 5VC5 96M 3.97112
46 2I3G NAP 3.97112
47 2J7T 274 3.97112
48 4JAL SAH 3.97112
49 6CZ3 FLJ 4.16667
50 1XTT U5P 4.16667
51 5LW0 AR6 4.329
52 5YJI SAH 4.33213
53 5YJI 8WO 4.33213
54 2B4Q NAP 4.34783
55 2FAV APR 4.44444
56 1SAZ ACP 4.46194
57 4KQI RBZ 4.69314
58 5GM9 CBI 4.69484
59 1WVG APR 4.73538
60 5CG1 NAD BBN 5.05415
61 1V2X SAM 5.15464
62 2BFR ADP 5.20833
63 3F6R FMN 5.40541
64 3SJU NDP 5.41516
65 4QYS PLP SEP 5.41516
66 1U59 STU 5.41516
67 1MXI SAH 5.625
68 3F3E LEU 5.77617
69 1V8B NAD 5.77617
70 1SUW NAP 6.0241
71 3NK7 SAM 6.13718
72 4R57 ACO 6.25
73 5OVK NDP 6.25
74 6GWR FEW 6.4982
75 4AT3 LTI 6.4982
76 1XNG ATP 6.71642
77 1G5N UAP SGN IDS SGN 6.85921
78 3UWV 2PG 6.89655
79 2WSB NAD 7.08661
80 1UWK NAD 7.58123
81 1UWK URO 7.58123
82 6D5L GNP 7.78443
83 1ZFJ IMP 8.30325
84 6CZY PMP 8.30325
85 1FK5 OLA 8.60215
86 4IV9 FAD 8.66426
87 2BD0 NAP 8.66426
88 1ZEM NAD 8.77863
89 5FI4 5XV 9.38628
90 4UWH JXM 10.1083
91 2ZAT NAP 10.3846
92 6F3M NAD 10.4693
93 3NJ4 NAD 10.8303
94 5YJF 8WO 10.8303
95 3VPB GLU 11.9134
96 4IQY AR6 12.0833
97 4KRI SAH 12.6354
98 4MS4 2C0 13.3574
99 1OBB NAD 14.8014
100 1XG5 NAP 15.7706
101 3O0G 3O0 16.7785
102 3LF0 ATP 17.5439
103 1USF NAP 19.6629
104 6ECT SAM 19.8556
Pocket No.: 4; Query (leader) PDB : 5CGE; Ligand: 51F; Similar sites found with APoc: 3
This union binding pocket(no: 4) in the query (biounit: 5cge.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 1XSE NDP 2.88809
2 4D5G FAD 3.97112
3 4D5G TPP 3.97112
Pocket No.: 5; Query (leader) PDB : 5CGE; Ligand: 51F; Similar sites found with APoc: 23
This union binding pocket(no: 5) in the query (biounit: 5cge.bio2) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 3G5D 1N1 1.80505
2 4CM4 NAP 1.80505
3 4FHD EEM 2.16606
4 4FHD 0TT 2.16606
5 4RJK TPP 2.62697
6 3KA2 2NC 2.95567
7 2FLI DX5 3.18182
8 1QM5 PLP 3.2491
9 3X1Z GNP 3.59281
10 2RGO FAD 3.61011
11 5O4J PJL 3.64964
12 5H2U 1N1 4.33213
13 5LGD PLM 5.77617
14 2ZB3 NDP 7.08215
15 1GY8 NAD 7.58123
16 3BGD SAH 7.69231
17 3BGD PM6 7.69231
18 4L9I 8PR 7.94224
19 3WGT FAD 8.66426
20 5MZY 8EZ 9.67742
21 1BC5 SAH 10.7807
22 1V35 NAI 10.8303
23 5AX9 4KT 11.1913
Pocket No.: 6; Query (leader) PDB : 5CGE; Ligand: 51F; Similar sites found with APoc: 3
This union binding pocket(no: 6) in the query (biounit: 5cge.bio2) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 5WS9 ATP 2.16606
2 1SQS TLA 3.71901
3 2PMP C5P 6.875
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