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Receptor
PDB id Resolution Class Description Source Keywords
2E2O 1.65 Å EC: 2.7.1.1 CRYSTAL STRUCTURE OF SULFOLOBUS TOKODAII HEXOKINASE IN COMPL GLUCOSE SULFOLOBUS TOKODAII ACETATE AND SUGAR KINASES HSP70 ACTIN SUPERFAMILY RIBONUCFOLD SUGAR KINASE GLUCOSE N-ACETYLGLUCOSAMINEHEXOKINASECONFORMATIONAL CHANGE PHOSPHORYL TRANSFER TRANSFERASE
Ref.: CRYSTAL STRUCTURES OF AN ATP-DEPENDENT HEXOKINASE W SUBSTRATE SPECIFICITY FROM THE HYPERTHERMOPHILIC AR SULFOLOBUS TOKODAII. J.BIOL.CHEM. V. 282 9923 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BGC A:400;
Valid;
none;
submit data
180.156 C6 H12 O6 C([C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2E2P 2 Å EC: 2.7.1.1 CRYSTAL STRUCTURE OF SULFOLOBUS TOKODAII HEXOKINASE IN COMPLEX WITH ADP SULFOLOBUS TOKODAII ACETATE AND SUGAR KINASES/HSP70/ACTIN SUPERFAMILY RIBONUCLEASE-H FOLD SUGAR KINASE GLUCOSE N- ACETYLGLUCOSAMINEHEXOKINASE CONFORMATIONAL CHANGE PHOSPHORYL TRANSFER TRANSFERASE
Ref.: CRYSTAL STRUCTURES OF AN ATP-DEPENDENT HEXOKINASE WITH BROAD SUBSTRATE SPECIFICITY FROM THE HYPERTHERMOPHILIC ARCHAEON SULFOLOBUS TOKODAII. J.BIOL.CHEM. V. 282 9923 2007
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 2E2O - BGC C6 H12 O6 C([C@@H]1[....
2 2E2P Ki = 18 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
3 2E2Q - XYP C5 H10 O5 C1[C@H]([C....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 2E2O - BGC C6 H12 O6 C([C@@H]1[....
2 2E2P Ki = 18 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
3 2E2Q - XYP C5 H10 O5 C1[C@H]([C....
50% 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 2E2O - BGC C6 H12 O6 C([C@@H]1[....
2 2E2P Ki = 18 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
3 2E2Q - XYP C5 H10 O5 C1[C@H]([C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BGC; Similar ligands found: 142
No: Ligand ECFP6 Tc MDL keys Tc
1 WOO 1 1
2 GLC 1 1
3 BGC 1 1
4 ALL 1 1
5 BMA 1 1
6 GXL 1 1
7 GIV 1 1
8 GAL 1 1
9 MAN 1 1
10 GLA 1 1
11 Z6J 0.653846 0.866667
12 32O 0.653846 0.866667
13 RIB 0.653846 0.866667
14 FUB 0.653846 0.866667
15 AHR 0.653846 0.866667
16 MLB 0.511628 0.848485
17 GLC GLC 0.511628 0.848485
18 BGC GLC 0.511628 0.848485
19 BGC GLA 0.511628 0.848485
20 GLA BMA 0.511628 0.848485
21 MAN BMA 0.511628 0.848485
22 BMA GLA 0.511628 0.848485
23 GLA BGC 0.511628 0.848485
24 MAN MAN 0.511628 0.848485
25 GLA GLC 0.511628 0.848485
26 BMA MAN 0.511628 0.848485
27 GAL GLC 0.511628 0.848485
28 GAL GAL 0.511628 0.848485
29 LAK 0.511628 0.848485
30 GLC BGC 0.511628 0.848485
31 YDR 0.5 0.8
32 GLC GLC GLC GLC BGC 0.488889 0.848485
33 GLC GLC GLC 0.488889 0.848485
34 MAN MAN MAN 0.488889 0.848485
35 BMA MAN MAN 0.488889 0.848485
36 GLC GLC GLC GLC GLC BGC 0.488889 0.848485
37 EMZ 0.472222 0.794118
38 BG6 0.461538 0.675
39 BGP 0.461538 0.675
40 G6P 0.461538 0.675
41 M6P 0.461538 0.675
42 M6D 0.461538 0.675
43 A6P 0.461538 0.675
44 GAF 0.457143 0.875
45 SHG 0.457143 0.875
46 2FG 0.457143 0.875
47 G2F 0.457143 0.875
48 2H5 0.457143 0.875
49 GCS 0.457143 0.777778
50 1GN 0.457143 0.777778
51 X6X 0.457143 0.777778
52 PA1 0.457143 0.777778
53 95Z 0.457143 0.777778
54 G3F 0.457143 0.875
55 NGR 0.454545 0.848485
56 MAL 0.454545 0.848485
57 MAN GLC 0.454545 0.848485
58 GAL BGC 0.454545 0.848485
59 GLA GLA 0.454545 0.848485
60 BGC BMA 0.454545 0.848485
61 M3M 0.454545 0.848485
62 GLA GAL 0.454545 0.848485
63 MAB 0.454545 0.848485
64 GLC GAL 0.454545 0.848485
65 B2G 0.454545 0.848485
66 LBT 0.454545 0.848485
67 BMA GAL 0.454545 0.848485
68 LAT 0.454545 0.848485
69 BGC GAL 0.454545 0.848485
70 CBI 0.454545 0.848485
71 CBK 0.454545 0.848485
72 N9S 0.454545 0.848485
73 LB2 0.454545 0.848485
74 3MG 0.444444 0.875
75 TCB 0.444444 0.8
76 GLC SGC 0.444444 0.8
77 YIO 0.441176 0.870968
78 2GS 0.432432 0.875
79 2M4 0.431818 0.848485
80 AHR AHR 0.428571 0.764706
81 GLF 0.428571 0.84375
82 FUB AHR 0.428571 0.764706
83 MAN BMA BMA 0.416667 0.848485
84 BMA MAN BMA 0.416667 0.848485
85 CTR 0.416667 0.848485
86 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.416667 0.848485
87 GLA GAL BGC 0.416667 0.848485
88 CE5 0.416667 0.848485
89 MLR 0.416667 0.848485
90 CE6 0.416667 0.848485
91 MT7 0.416667 0.848485
92 BMA BMA BMA 0.416667 0.848485
93 GLC BGC BGC BGC BGC 0.416667 0.848485
94 MAN MAN BMA BMA BMA BMA 0.416667 0.848485
95 BGC BGC BGC BGC BGC 0.416667 0.848485
96 BGC GLC GLC GLC GLC GLC GLC 0.416667 0.848485
97 BGC GLC GLC 0.416667 0.848485
98 BMA BMA BMA BMA BMA 0.416667 0.848485
99 MAN BMA BMA BMA BMA 0.416667 0.848485
100 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.416667 0.848485
101 GLC BGC BGC BGC BGC BGC 0.416667 0.848485
102 MAN BMA BMA BMA BMA BMA 0.416667 0.848485
103 BGC BGC BGC BGC BGC BGC 0.416667 0.848485
104 BGC GLC GLC GLC 0.416667 0.848485
105 BGC BGC BGC GLC 0.416667 0.848485
106 CTT 0.416667 0.848485
107 GLA GAL GLC 0.416667 0.848485
108 MTT 0.416667 0.848485
109 GLC BGC BGC BGC 0.416667 0.848485
110 GLC GLC BGC 0.416667 0.848485
111 CEY 0.416667 0.848485
112 B4G 0.416667 0.848485
113 CE8 0.416667 0.848485
114 BMA BMA BMA BMA BMA BMA 0.416667 0.848485
115 GAL FUC 0.416667 0.848485
116 DXI 0.416667 0.848485
117 GLC BGC GLC 0.416667 0.848485
118 CT3 0.416667 0.848485
119 GAL GAL GAL 0.416667 0.848485
120 GLC GLC GLC GLC GLC 0.416667 0.848485
121 BGC BGC BGC BGC 0.416667 0.848485
122 BGC BGC BGC 0.416667 0.848485
123 BGC BGC GLC 0.416667 0.848485
124 CEX 0.416667 0.848485
125 GLC GAL GAL 0.416667 0.848485
126 BGC GLC GLC GLC GLC 0.416667 0.848485
127 GLC BGC BGC 0.416667 0.848485
128 GS1 GLC GS1 0.408163 0.8
129 SGC SGC BGC 0.408163 0.8
130 BGC BGC BGC GLC BGC BGC 0.408163 0.848485
131 GLC BGC BGC BGC BGC BGC BGC 0.408163 0.848485
132 1LL 0.405405 0.771429
133 TDG 0.405405 0.771429
134 TRE 0.405405 0.848485
135 NDG 0.404762 0.7
136 NGA 0.404762 0.7
137 NAG 0.404762 0.7
138 HSQ 0.404762 0.7
139 A2G 0.404762 0.7
140 BM3 0.404762 0.7
141 FUB AHR AHR 0.4 0.764706
142 AHR AHR AHR AHR AHR AHR 0.4 0.764706
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2E2P; Ligand: ADP; Similar sites found with APoc: 145
This union binding pocket(no: 1) in the query (biounit: 2e2p.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 6BKL RIM None
2 3WXL ADP 1.67224
3 3VET CP 1.67224
4 3VET TOY 1.67224
5 3VET ADP 1.67224
6 5BWD FUM 1.67224
7 1SAZ ACP 2.00669
8 2YCH ATP 2.00669
9 4XFR CIT 2.34114
10 4WZ8 3W7 2.34114
11 4WOP CTP 2.66667
12 3LM9 ADP 2.67559
13 3LM9 FRU 2.67559
14 1TUK PGM 2.98507
15 6B3V 7DQ 3.01003
16 6B3V ANP 3.01003
17 4GNI ATP 3.01003
18 5OBY ANP 3.01003
19 3QFU ADP 3.01003
20 4CZG ADP 3.01003
21 4CZG QH3 3.01003
22 2V7Y ADP 3.01003
23 5OBU ANP 3.01003
24 5AR0 GB8 3.34448
25 6G3R ADP 3.34448
26 5FPE 3TR 3.34448
27 3LDQ 3P1 3.34448
28 5FPN KYD 3.34448
29 4DHY GLC 3.67893
30 5EXW 7DT 3.67893
31 3WQT ANP 3.67893
32 2BUP ATP 3.67893
33 2BUP ADP 3.67893
34 4D7E FAD 3.67893
35 4JNE ATP 3.67893
36 4ZLU 4PW 3.67893
37 6ASY ATP 3.67893
38 4YDU ADP 3.67893
39 1MO9 FAD 3.67893
40 2UYT LRH 3.67893
41 2UYT ADP 3.67893
42 4ZLU ADP 3.67893
43 6EOF ADP 3.67893
44 1E8G FAD 3.67893
45 1E8G FCR 3.67893
46 2ZFZ ARG 3.79747
47 1SBR VIB 4
48 3AAQ ARU 4.01338
49 4A2B AGS 4.01338
50 4BR5 ANP 4.01338
51 1TUU ADP 4.34783
52 1TUU AMP 4.34783
53 1TUU PIS 4.34783
54 4O08 PO6 4.34783
55 2IVN ANP 4.34783
56 4XH4 ANP 4.34783
57 4XH4 PPI 4.34783
58 1T9D FAD 4.34783
59 5OSW DIU 4.68227
60 5O22 C3R 4.84429
61 1YRO UDP 4.87805
62 5HV7 RBL 5.35117
63 5V4R MGT 5.55556
64 1YAG ATP 5.6
65 5TUF TDC 5.62347
66 5TUF FAD 5.62347
67 3RYC GTP 5.68562
68 4WQ2 3SU 5.78035
69 4A59 AMP 6.02007
70 1XPJ TLA 6.34921
71 5U7W ADE 6.35452
72 5HTX ADP 6.35452
73 5EOU ATP 6.68896
74 5ECP ATP 6.68896
75 5ECP JAA 6.68896
76 5ECP MET 6.68896
77 4BGB ADP 7.02341
78 2W41 ADP 7.35786
79 2QXL ATP 7.35786
80 3TTC ADP 7.35786
81 3T31 FAD 7.69231
82 3T31 DCQ 7.69231
83 5IM3 DTP 7.69231
84 5WHU SIA 8.05369
85 1Q7B NAP 8.19672
86 2QWO ADP 8.69565
87 1Q9I TEO 8.69565
88 1Q9I FAD 8.69565
89 2D0O ADP 8.8
90 5EYP GDP 8.87574
91 1QO8 FAD 9.0301
92 4O4Z N2O 9.09091
93 3SJH LAR 9.699
94 4B1V LAB 9.699
95 4B1V ATP 9.699
96 2FXU ATP 9.699
97 5YEE ATP 9.699
98 4H03 LAR 9.699
99 4H03 ATP 9.699
100 2V51 ATP 9.699
101 4B1W ATP 9.699
102 2Q97 ATP 9.699
103 1SQK ADP 9.699
104 3U9Z ADP 9.699
105 5M67 3D1 9.699
106 5M67 NAD 9.699
107 4Z94 ATP 9.699
108 4PKI ATP 9.699
109 4PKG ATP 9.699
110 2PAV ATP 9.699
111 5ZZB ATP 9.699
112 2FF6 ATP 9.699
113 2A42 ATP 9.699
114 3SJH ATP 9.699
115 2FF3 ATP 9.699
116 2D1K ATP 9.699
117 4B1X ATP 9.699
118 2A40 ATP 9.699
119 3MN5 ATP 9.699
120 1KXP ATP 10.0334
121 2BTO GTP 10.1852
122 5LJW ANP 10.3679
123 3CIP ATP 10.7023
124 4EFH ADP 10.7023
125 3GUZ PAF 10.7955
126 4PL8 ATP 10.9589
127 4CBX ATP 11.3712
128 1RJ9 GCP 11.3712
129 4CBU ATP 11.7057
130 4URF 1PS 12.5
131 5G3U ITW 12.709
132 3MN7 ATP 13.0435
133 3MN6 ATP 13.0435
134 3U4L ATP 13.0435
135 3MN9 ATP 13.0435
136 5LY3 ADP 14.3813
137 3VGL ANP 16.388
138 3KIF GDL 16.9811
139 4EHU ANP 18.1159
140 5ZZA ATP 19.0083
141 2PBD ATP 20.9302
142 1XXA ARG 25.641
143 5YPU ATP 31.8182
144 2A3Z ATP 34.4828
145 4A2A ATP 43.75
Pocket No.: 2; Query (leader) PDB : 2E2P; Ligand: ADP; Similar sites found with APoc: 82
This union binding pocket(no: 2) in the query (biounit: 2e2p.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 6BKL EU7 None
2 3IPQ 965 1.06007
3 1RJD SAM 1.67224
4 1NHX FTB 2.00669
5 1NHX PEP 2.00669
6 3Q9T FAY 2.00669
7 1XRO LEU 2.04778
8 4WKI 3PW 2.12766
9 4B9Q ATP 2.34114
10 3CQD ATP 2.34114
11 2IHU TP9 2.34114
12 1I9Z 2IP 2.34114
13 1F74 NAY 2.73038
14 1XG5 NAP 2.86738
15 4BNU 9KQ 2.97398
16 4Q4K FMN 3.01003
17 1YS4 NAP 3.01003
18 5KZD RCJ 3.07167
19 1KDO C 3.0837
20 3KFC 61X 3.16206
21 3ZKK XYP XYP XYP XYP 3.34448
22 2IID FAD 3.34448
23 2IID PHE 3.34448
24 2HQM FAD 3.34448
25 5NMX FAD 3.34448
26 3CV9 VDX 3.34448
27 4IN9 SER TRP PHE PRO 3.61446
28 2GV8 FAD 3.67893
29 4G2R H1L 3.67893
30 2BD0 NAP 3.68852
31 5DXV NAP 3.84615
32 4AUT FAD 4.01338
33 1QMG DMV 4.01338
34 2YG3 FAD 4.01338
35 2C78 PUL 4.01338
36 1DJN ADP 4.01338
37 2WET FAD 4.01338
38 1I00 D16 4.13793
39 1I00 UMP 4.13793
40 2XVF FAD 4.34783
41 2DXU BT5 4.68085
42 5TS5 FAD 4.68227
43 2Z3Y F2N 4.68227
44 3NRR D16 4.68227
45 3NRR UMP 4.68227
46 6CS8 F9Y 4.68227
47 2J1P GRG 4.77816
48 5EVY FAD 4.79452
49 1L3I SAH 5.20833
50 1JXZ BCA 5.57621
51 4CTA ATP 5.68562
52 4RPL FAD 6.02007
53 4RPL 3UC 6.02007
54 4EIL NDP 6.02007
55 3OTI C0T 6.35452
56 1W6U NAP 6.35452
57 4MP8 NAD 6.68896
58 4MP8 MLI 6.68896
59 4IXH Q21 6.68896
60 1NVM NAD 6.68896
61 3IA4 NDP 6.79012
62 5EYK 5U5 6.88406
63 1GPE FAD 7.02341
64 6A0S HSE 7.69231
65 6A0S NDP 7.69231
66 4V1T ADP 7.69231
67 4IV9 FAD 8.3612
68 4J56 FAD 8.77193
69 2ZGY GDP 9.0301
70 1COY FAD 9.36455
71 4CJX 9L9 9.699
72 5G3U FDA 12.709
73 4PL7 ATP 12.709
74 3GGO NAI 14.0468
75 5H3A D16 14.841
76 1O94 ADP 15.7191
77 1ATL 0QI 15.8416
78 1ZUI SKM 17.8571
79 5JIC ADP 20.1465
80 5JIC N7E 20.1465
81 3ZCB ATP 25.8065
82 5NWD 9C8 26.5306
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