Receptor
PDB id Resolution Class Description Source Keywords
2GYI 1.6 Å EC: 5.3.1.5 DESIGN, SYNTHESIS, AND CHARACTERIZATION OF A POTENT XYLOSE I INHIBITOR, D-THREONOHYDROXAMIC ACID, AND HIGH-RESOLUTION X-C RYSTALLOGRAPHIC STRUCTURE OF THE ENZYME-INHIBITOR COMPLEX STREPTOMYCES OLIVOCHROMOGENES ISOMERASE(INTRAMOLECULAR OXIDOREDUCTASE)
Ref.: DESIGN, SYNTHESIS, AND CHARACTERIZATION OF A POTENT ISOMERASE INHIBITOR, D-THREONOHYDROXAMIC ACID, AND HIGH-RESOLUTION X-RAY CRYSTALLOGRAPHIC STRUCTURE OF ENZYME-INHIBITOR COMPLEX BIOCHEMISTRY V. 34 3742 1995
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HYA A:960;
B:970;
Valid;
Valid;
none;
none;
Ki = 100 nM
151.118 C4 H9 N O5 C([C@...
MG A:400;
A:401;
B:400;
B:401;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2GYI 1.6 Å EC: 5.3.1.5 DESIGN, SYNTHESIS, AND CHARACTERIZATION OF A POTENT XYLOSE I INHIBITOR, D-THREONOHYDROXAMIC ACID, AND HIGH-RESOLUTION X-C RYSTALLOGRAPHIC STRUCTURE OF THE ENZYME-INHIBITOR COMPLEX STREPTOMYCES OLIVOCHROMOGENES ISOMERASE(INTRAMOLECULAR OXIDOREDUCTASE)
Ref.: DESIGN, SYNTHESIS, AND CHARACTERIZATION OF A POTENT ISOMERASE INHIBITOR, D-THREONOHYDROXAMIC ACID, AND HIGH-RESOLUTION X-RAY CRYSTALLOGRAPHIC STRUCTURE OF ENZYME-INHIBITOR COMPLEX BIOCHEMISTRY V. 34 3742 1995
Members (32)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1S5M - GLC C6 H12 O6 C([C@@H]1[....
2 3KBM - GLC C6 H12 O6 C([C@@H]1[....
3 4QEH - 32O C5 H10 O5 C([C@H]1[C....
4 3U3H - 03W C3 H8 O4 C([C@H](C(....
5 1XID - ASC C6 H8 O6 C([C@@H]([....
6 4DUO - XYL C5 H12 O5 C([C@@H](C....
7 4QE5 - RUU C5 H10 O5 C1[C@@H]([....
8 1XIH - SOR C6 H14 O6 C([C@@H]([....
9 4ZBC - GLC C6 H12 O6 C([C@@H]1[....
10 4QEE - Z6J C5 H10 O5 C([C@H]1[C....
11 1XIG - XYL C5 H12 O5 C([C@@H](C....
12 1XYC - 3MF C7 H14 O6 CO[C@@H]([....
13 2XIS - XYL C5 H12 O5 C([C@@H](C....
14 1XYM - GLO C6 H12 O6 C([C@H]([C....
15 8XIA - XLS C5 H10 O5 C([C@H]([C....
16 1XIJ - THE C4 H7 O5 C([C@H]([C....
17 4XIS - XLS C5 H10 O5 C([C@H]([C....
18 1GW9 - LXC C5 H10 O5 C1[C@@H]([....
19 1XIC - XLS C5 H10 O5 C([C@H]([C....
20 1XII - XUL C5 H10 O5 C([C@H]([C....
21 4ZB5 - GLC C6 H12 O6 C([C@@H]1[....
22 1XYB - GLO C6 H12 O6 C([C@H]([C....
23 4ZB2 - FRU C6 H12 O6 C([C@@H]1[....
24 4QE4 - 34V C5 H10 O5 C1[C@@H]([....
25 4ZB0 - GLC C6 H12 O6 C([C@@H]1[....
26 2GYI Ki = 100 nM HYA C4 H9 N O5 C([C@H]([C....
27 4QE1 - RUU C5 H10 O5 C1[C@@H]([....
28 1S5N - XYL C5 H12 O5 C([C@@H](C....
29 1XIF - GLC C6 H12 O6 C([C@@H]1[....
30 3XIS - XLS C5 H10 O5 C([C@H]([C....
31 1XIE - ASO C6 H12 O5 C1[C@@H]([....
32 3KBN - GLO C6 H12 O6 C([C@H]([C....
70% Homology Family (52)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1S5M - GLC C6 H12 O6 C([C@@H]1[....
2 3KBM - GLC C6 H12 O6 C([C@@H]1[....
3 4QEH - 32O C5 H10 O5 C([C@H]1[C....
4 3U3H - 03W C3 H8 O4 C([C@H](C(....
5 1XID - ASC C6 H8 O6 C([C@@H]([....
6 4DUO - XYL C5 H12 O5 C([C@@H](C....
7 4QE5 - RUU C5 H10 O5 C1[C@@H]([....
8 1XIH - SOR C6 H14 O6 C([C@@H]([....
9 4ZBC - GLC C6 H12 O6 C([C@@H]1[....
10 4QEE - Z6J C5 H10 O5 C([C@H]1[C....
11 1XIG - XYL C5 H12 O5 C([C@@H](C....
12 1XYC - 3MF C7 H14 O6 CO[C@@H]([....
13 2XIS - XYL C5 H12 O5 C([C@@H](C....
14 1XYM - GLO C6 H12 O6 C([C@H]([C....
15 8XIA - XLS C5 H10 O5 C([C@H]([C....
16 1XIJ - THE C4 H7 O5 C([C@H]([C....
17 4XIS - XLS C5 H10 O5 C([C@H]([C....
18 1GW9 - LXC C5 H10 O5 C1[C@@H]([....
19 1XIC - XLS C5 H10 O5 C([C@H]([C....
20 1XII - XUL C5 H10 O5 C([C@H]([C....
21 4ZB5 - GLC C6 H12 O6 C([C@@H]1[....
22 1XYB - GLO C6 H12 O6 C([C@H]([C....
23 4ZB2 - FRU C6 H12 O6 C([C@@H]1[....
24 4QE4 - 34V C5 H10 O5 C1[C@@H]([....
25 4ZB0 - GLC C6 H12 O6 C([C@@H]1[....
26 2GYI Ki = 100 nM HYA C4 H9 N O5 C([C@H]([C....
27 4QE1 - RUU C5 H10 O5 C1[C@@H]([....
28 1S5N - XYL C5 H12 O5 C([C@@H](C....
29 1XIF - GLC C6 H12 O6 C([C@@H]1[....
30 3XIS - XLS C5 H10 O5 C([C@H]([C....
31 1XIE - ASO C6 H12 O5 C1[C@@H]([....
32 3KBN - GLO C6 H12 O6 C([C@H]([C....
33 1DID - DIG C6 H13 N O4 C([C@H]1[C....
34 1XLC - XYL C5 H12 O5 C([C@@H](C....
35 1XLJ - XYL C5 H12 O5 C([C@@H](C....
36 1DIE - NOJ C6 H13 N O4 C1[C@@H]([....
37 1XLF - GCO C6 H12 O7 C([C@H]([C....
38 4XIA - SOR C6 H14 O6 C([C@@H]([....
39 1XLM - XYL C5 H12 O5 C([C@@H](C....
40 5XIA - XYL C5 H12 O5 C([C@@H](C....
41 1XLI Ki = 33 mM GLT C6 H12 O5 S C([C@@H]1[....
42 1XLG - XYL C5 H12 O5 C([C@@H](C....
43 1XLD - XYL C5 H12 O5 C([C@@H](C....
44 2XIN - SOR C6 H14 O6 C([C@@H]([....
45 8XIM - XLS C5 H10 O5 C([C@H]([C....
46 1XIM - XYL C5 H12 O5 C([C@@H](C....
47 2XIM - XYL C5 H12 O5 C([C@@H](C....
48 1XIN - XYL C5 H12 O5 C([C@@H](C....
49 3XIM - SOR C6 H14 O6 C([C@@H]([....
50 5XIN - XLS C5 H10 O5 C([C@H]([C....
51 9XIM - XLS C5 H10 O5 C([C@H]([C....
52 6XIM - XLS C5 H10 O5 C([C@H]([C....
50% Homology Family (52)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1S5M - GLC C6 H12 O6 C([C@@H]1[....
2 3KBM - GLC C6 H12 O6 C([C@@H]1[....
3 4QEH - 32O C5 H10 O5 C([C@H]1[C....
4 3U3H - 03W C3 H8 O4 C([C@H](C(....
5 1XID - ASC C6 H8 O6 C([C@@H]([....
6 4DUO - XYL C5 H12 O5 C([C@@H](C....
7 4QE5 - RUU C5 H10 O5 C1[C@@H]([....
8 1XIH - SOR C6 H14 O6 C([C@@H]([....
9 4ZBC - GLC C6 H12 O6 C([C@@H]1[....
10 4QEE - Z6J C5 H10 O5 C([C@H]1[C....
11 1XIG - XYL C5 H12 O5 C([C@@H](C....
12 1XYC - 3MF C7 H14 O6 CO[C@@H]([....
13 2XIS - XYL C5 H12 O5 C([C@@H](C....
14 1XYM - GLO C6 H12 O6 C([C@H]([C....
15 8XIA - XLS C5 H10 O5 C([C@H]([C....
16 1XIJ - THE C4 H7 O5 C([C@H]([C....
17 4XIS - XLS C5 H10 O5 C([C@H]([C....
18 1GW9 - LXC C5 H10 O5 C1[C@@H]([....
19 1XIC - XLS C5 H10 O5 C([C@H]([C....
20 1XII - XUL C5 H10 O5 C([C@H]([C....
21 4ZB5 - GLC C6 H12 O6 C([C@@H]1[....
22 1XYB - GLO C6 H12 O6 C([C@H]([C....
23 4ZB2 - FRU C6 H12 O6 C([C@@H]1[....
24 4QE4 - 34V C5 H10 O5 C1[C@@H]([....
25 4ZB0 - GLC C6 H12 O6 C([C@@H]1[....
26 2GYI Ki = 100 nM HYA C4 H9 N O5 C([C@H]([C....
27 4QE1 - RUU C5 H10 O5 C1[C@@H]([....
28 1S5N - XYL C5 H12 O5 C([C@@H](C....
29 1XIF - GLC C6 H12 O6 C([C@@H]1[....
30 3XIS - XLS C5 H10 O5 C([C@H]([C....
31 1XIE - ASO C6 H12 O5 C1[C@@H]([....
32 3KBN - GLO C6 H12 O6 C([C@H]([C....
33 1DID - DIG C6 H13 N O4 C([C@H]1[C....
34 1XLC - XYL C5 H12 O5 C([C@@H](C....
35 1XLJ - XYL C5 H12 O5 C([C@@H](C....
36 1DIE - NOJ C6 H13 N O4 C1[C@@H]([....
37 1XLF - GCO C6 H12 O7 C([C@H]([C....
38 4XIA - SOR C6 H14 O6 C([C@@H]([....
39 1XLM - XYL C5 H12 O5 C([C@@H](C....
40 5XIA - XYL C5 H12 O5 C([C@@H](C....
41 1XLI Ki = 33 mM GLT C6 H12 O5 S C([C@@H]1[....
42 1XLG - XYL C5 H12 O5 C([C@@H](C....
43 1XLD - XYL C5 H12 O5 C([C@@H](C....
44 2XIN - SOR C6 H14 O6 C([C@@H]([....
45 8XIM - XLS C5 H10 O5 C([C@H]([C....
46 1XIM - XYL C5 H12 O5 C([C@@H](C....
47 2XIM - XYL C5 H12 O5 C([C@@H](C....
48 1XIN - XYL C5 H12 O5 C([C@@H](C....
49 3XIM - SOR C6 H14 O6 C([C@@H]([....
50 5XIN - XLS C5 H10 O5 C([C@H]([C....
51 9XIM - XLS C5 H10 O5 C([C@H]([C....
52 6XIM - XLS C5 H10 O5 C([C@H]([C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: HYA; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 HYA 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2GYI; Ligand: HYA; Similar sites found: 115
This union binding pocket(no: 1) in the query (biounit: 2gyi.bio1) has 62 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1LNX URI 0.03266 0.41894 None
2 3MAG 3MA 0.002674 0.51502 0.977199
3 3MAG SAH 0.009377 0.41415 0.977199
4 4LHM AZZ 0.02981 0.42518 1.29534
5 2RL1 UD1 0.008741 0.40125 1.29534
6 1I0Z OXM 0.01019 0.47306 1.5015
7 3NFZ 3NF 0.01628 0.42116 1.52905
8 2Q37 3AL 0.003258 0.47258 1.65746
9 1MZV AMP 0.0007551 0.48516 1.70213
10 1TUV VK3 0.01298 0.46712 1.75439
11 2NCD ADP 0.001356 0.49125 1.81347
12 2F2U M77 0.01915 0.42181 1.81347
13 4COQ SAN 0.01477 0.44543 2.02429
14 4CCO OGA 0.03289 0.41879 2.07254
15 2O2C G6Q 0.01935 0.41094 2.07254
16 2EB5 OXL 0.007341 0.46087 2.24719
17 2R5T ANP 0.001474 0.44169 2.33161
18 4PNI KQQ 0.002738 0.42184 2.33161
19 3ZPG 5GP 0.02221 0.45392 2.35602
20 3IPQ 965 0.0002062 0.4442 2.4735
21 2PP3 LGT 0.005879 0.43652 2.59067
22 1O0S NAI 0.005084 0.41513 2.59067
23 1I2L DCS 0.002673 0.43537 2.60223
24 1UF5 CDT 0.01743 0.42367 2.64026
25 3SHR CMP 0.02987 0.41302 2.67559
26 3F81 STT 0.002117 0.50295 2.73224
27 4E28 9MZ 0.03521 0.42614 2.76923
28 4E28 0MZ 0.03956 0.41905 2.76923
29 2BH9 NAP 0.004199 0.43873 2.84974
30 3A1I UNU 0.0134 0.42885 2.84974
31 4L7I SAM 0.007657 0.42424 2.84974
32 3LTW HLZ 0.0008367 0.50862 2.85714
33 3P3N AKG 0.003182 0.47927 2.86533
34 2WA4 069 0.009029 0.43245 2.86533
35 3DGB MUC 0.003255 0.45192 2.87958
36 1SQ5 ADP 0.03858 0.40453 2.92208
37 4FFS BIG 0.006354 0.4116 2.92887
38 2Q1W NAD 0.002915 0.40227 3.003
39 2PR5 FMN 0.004379 0.4305 3.0303
40 1Q11 TYE 0.01184 0.44012 3.22581
41 1OYB FMN 0.0008944 0.4426 3.36788
42 1OYB HBA 0.00751 0.40101 3.36788
43 1VL8 NAP 0.002319 0.40296 3.37079
44 1RZM PEP 0.00883 0.44621 3.5503
45 1R6D NAD 0.000003262 0.40154 3.56083
46 3SJU NDP 0.002825 0.4051 3.58423
47 1B7Y FYA 0.005667 0.40784 3.62694
48 2C5S AMP 0.01844 0.42659 3.88601
49 4P53 NAI 0.003264 0.4107 3.88601
50 1G8S MET 0.04106 0.4227 3.91304
51 3UEC ALA ARG TPO LYS 0.006727 0.46897 4.10959
52 2O4J VD4 0.001533 0.42463 4.10959
53 1Y42 TYR 0.0224 0.42684 4.14508
54 1P1M MET 0.003657 0.42345 4.14508
55 1IG3 VIB 0.003065 0.40644 4.18251
56 1YOA FMN 0.0001713 0.59835 4.40252
57 2Q8H TF4 0.005948 0.48622 4.40415
58 2Z9V PXM 0.007765 0.44888 4.40415
59 2RHQ GAX 0.003233 0.42544 4.40415
60 3AXB FAD 0.0009675 0.40481 4.40415
61 3I0O SMI 0.0006091 0.5083 4.42478
62 3I0O ADP 0.02057 0.4204 4.42478
63 1QO0 BMD 0.03286 0.42768 4.59184
64 1SJW NGV 0.002014 0.45204 4.86111
65 4DYO SD4 0.04475 0.40851 4.92228
66 2QCX PF1 0.007199 0.45567 4.94297
67 3KJQ B94 0.01857 0.41863 5.4878
68 1N9L FMN 0.01753 0.40645 5.50459
69 1C1L GAL BGC 0.03206 0.43325 5.83942
70 1A8S PPI 0.03645 0.40732 5.86081
71 1F1V DHY 0.01828 0.42677 5.88235
72 3KMT SAH 0.01783 0.41583 5.88235
73 2QV7 ADP 0.005717 0.43313 5.93472
74 2XDQ MGX 0.005185 0.48958 5.95855
75 1SJD NPG 0.002704 0.42203 5.97826
76 1VF1 GSH 0.02108 0.40324 6.11354
77 3I8P 840 0.02854 0.40383 6.21762
78 4K30 NLG 0.04212 0.41358 6.25
79 3QDT A2G GAL 0.01145 0.46319 6.29371
80 2Y7P SAL 0.01732 0.43221 6.42202
81 3CF6 SP1 0.006218 0.4316 6.58683
82 4KOA NDP 0.02985 0.40001 6.60661
83 1ULE GLA GAL NAG 0.008224 0.471 6.66667
84 4IXW IXW 0.01095 0.43713 6.69291
85 3RF4 FUN 0.002683 0.47089 6.89655
86 1T0S BML 0.009127 0.46854 6.97674
87 3BY8 MLT 0.01417 0.45198 7.04225
88 2I7C AAT 0.002432 0.40233 7.06714
89 1EYE PMM 0.004928 0.44401 7.14286
90 4RJK PYR 0.01807 0.45239 7.18039
91 3PLN U5P 0.04856 0.41057 7.25389
92 2IYG FMN 0.009092 0.43232 7.25806
93 1YRX FMN 0.008433 0.4298 7.43802
94 2A2X NA9 0.01634 0.40768 7.72201
95 4F4S EFO 0.008405 0.44723 7.89474
96 1Z44 FMN 0.02038 0.41333 8.28402
97 2QLX RM4 0.01559 0.4498 8.33333
98 3A2Y TS5 0.01873 0.40834 8.62944
99 1FW1 GSH 0.02757 0.40765 8.7963
100 1Y9Q MED 0.002004 0.48944 9.375
101 1QD0 RR6 0.0207 0.41655 9.375
102 4PTZ FMN 0.01546 0.41176 9.94764
103 3OCZ SRA 0.004761 0.43266 10.3053
104 3QV9 QV7 0.008701 0.45162 10.6218
105 1MXI SAH 0.01777 0.40621 10.625
106 4JWX 1N4 0.003874 0.46328 11.0714
107 1W7J ADP BEF 0.01205 0.41619 11.2583
108 2V5E SCR 0.0184 0.46591 13.8614
109 1M9H NAD 0.003936 0.40797 14.0288
110 2E1A MSE 0.03567 0.41316 16
111 1O9U ADZ 0.02357 0.45245 16.6667
112 2FYU FDN 0.002632 0.4393 16.6667
113 1SS4 CIT 0.00008771 0.59696 18.9542
114 1SS4 GSH 0.007984 0.50151 18.9542
115 2JGS BTN 0.04028 0.41655 23.8462
Pocket No.: 2; Query (leader) PDB : 2GYI; Ligand: HYA; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2gyi.bio1) has 62 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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