Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T88285 | Target Info | |||
| Target Name | Lactoylglutathione lyase (GLO1) | ||||
| Synonyms | S-D-lactoylglutathione methylglyoxal lyase; Methylglyoxalase; Ketone-aldehyde mutase; Glyoxalase I; GlxI; Glx I; GLO1; Aldoketomutase | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | GLO1 | ||||
| Biochemical Class | Carbon-sulfur lyases | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Boric acid | Ligand Info | |||||
| Structure Description | human glyoxalase I (with C-ter His tag) in glycerol-bound form | PDB:7WSZ | ||||
| Method | X-ray diffraction | Resolution | 1.52 Å | Mutation | No | [1] |
| PDB Sequence |
GGLTDEAALS
17 CCSDADPSTK27 DFLLQQTMLR37 VKDPKKSLDF47 YTRVLGMTLI57 QKCDFPIMKF 67 SLYFLAYEDK77 NDIPKEKDEK87 IAWALSRKAT97 LELTHNWGTE107 DDETQSYHNG 117 NSDPRGFGHI127 GIAVPDVYSA137 CKRFEELGVK147 FVKKPDDGKM157 KGLAFIQDPD 167 GYWIEILNPN177 KMATLMLEHH187 HHH
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| Ligand Name: S-(N-Hydroxy-N-Iodophenylcarbamoyl)Glutathione | Ligand Info | |||||
| Structure Description | HUMAN GLYOXALASE I COMPLEXED WITH S-(N-HYDROXY-N-P-IODOPHENYLCARBAMOYL) GLUTATHIONE | PDB:1QIN | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [2] |
| PDB Sequence |
GGLTDEAALS
17 CCSDADPSTK27 DFLLQQTMLR37 VKDPKKSLDF47 YTRVLGMTLI57 QKCDFPIMKF 67 SLYFLAYEDK77 NDIPKEKDEK87 IAWALSRKAT97 LELTHNWGTE107 DDETQSYHNG 117 NSDPRGFGHI127 GIAVPDVYSA137 CKRFEELGVK147 FVKKPDDGKM157 KGLAFIQDPD 167 GYWIEILNPN177 KMATLM
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| Ligand Name: S-Benzyl-Glutathione | Ligand Info | |||||
| Structure Description | HUMAN GLYOXALASE I WITH BENZYL-GLUTATHIONE INHIBITOR | PDB:1FRO | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [3] |
| PDB Sequence |
GGLTDEAALS
17 CCSDADPSTK27 DFLLQQTMLR37 VKDPKKSLDF47 YTRVLGMTLI57 QKCDFPIMKF 67 SLYFLAYEDK77 NDIPKEKDEK87 IAWALSRKAT97 LELTHNWGTE107 DDETQSYHNG 117 NSDPRGFGHI127 GIAVPDVYSA137 CKRFEELGVK147 FVKKPDDGKM157 KGLAFIQDPD 167 GYWIEILNPN177 KMATLM
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GSB or .GSB2 or .GSB3 or :3GSB;style chemicals stick;color identity;select .A:122 or .A:126 or .A:149 or .A:150 or .A:157 or .A:160 or .A:162 or .A:170 or .A:172 or .A:179 or .A:183; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: S-hexylglutathione | Ligand Info | |||||
| Structure Description | HUMAN GLYOXALASE I Q33E, E172Q DOUBLE MUTANT | PDB:1BH5 | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [4] |
| PDB Sequence |
SGGLTDEAAL
16 SCCSDADPST26 KDFLLQETML36 RVKDPKKSLD46 FYTRVLGMTL56 IQKCDFPIMK 66 FSLYFLAYED76 KNDIPKEKDE86 KIAWALSRKA96 TLELTHNWGT106 EDDETQSYHN 116 GNSDPRGFGH126 IGIAVPDVYS136 ACKRFEELGV146 KFVKKPDDGK156 MKGLAFIQDP 166 DGYWIQILNP176 NKMATLM
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GTX or .GTX2 or .GTX3 or :3GTX;style chemicals stick;color identity;select .A:122 or .A:126 or .A:149 or .A:150 or .A:157 or .A:160 or .A:162 or .A:170 or .A:172 or .A:174 or .A:179 or .A:182; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[hydroxy-[(4-nitrophenyl)methoxy]methyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid | Ligand Info | |||||
| Structure Description | HUMAN GLYOXALASE I COMPLEXED WITH S-P-NITROBENZYLOXYCARBONYLGLUTATHIONE | PDB:1QIP | ||||
| Method | X-ray diffraction | Resolution | 1.72 Å | Mutation | Yes | [2] |
| PDB Sequence |
GGLTDEAALS
17 CCSDADPSTK27 DFLLQQTMLR37 VKDPKKSLDF47 YTRVLGMTLI57 QKCDFPIMKF 67 SLYFLAYEDK77 NDIPKEKDEK87 IAWALSRKAT97 LELTHNWGTE107 DDETQSYHNG 117 NSDPRGFGHI127 GIAVPDVYSA137 CKRFEELGVK147 FVKKPDDGKM157 KGLAFIQDPD 167 GYWIEILNPN177 KMATLM
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GNB or .GNB2 or .GNB3 or :3GNB;style chemicals stick;color identity;select .A:35 or .A:37 or .A:58 or .A:60 or .A:62 or .A:67 or .A:69 or .A:71 or .A:87 or .A:88 or .A:89 or .A:91 or .A:92 or .A:99 or .A:101 or .A:103; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-[3-(1-Hydroxy-6-Oxo-4-Phenyl-1,6-Dihydropyridin-2-Yl)phenyl]methanesulfonamide | Ligand Info | |||||
| Structure Description | Human Glyoxalase I with an N-hydroxypyridone derivative inhibitor | PDB:3W0T | ||||
| Method | X-ray diffraction | Resolution | 1.35 Å | Mutation | No | [5] |
| PDB Sequence |
GGLTDEAALS
17 CCSDADPSTK27 DFLLQQTMLR37 VKDPKKSLDF47 YTRVLGMTLI57 QKCDFPIMKF 67 SLYFLAYEDK77 NDIPKEKDEK87 IAWALSRKAT97 LELTHNWGTE107 DDETQSYHNG 117 NSDPRGFGHI127 GIAVPDVYSA137 CKRFEELGVK147 FVKKPDDGKM157 KGLAFIQDPD 167 GYWIEILNPN177 KMATLM
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HPU or .HPU2 or .HPU3 or :3HPU;style chemicals stick;color identity;select .A:126 or .A:157 or .A:160 or .A:162 or .A:172 or .A:179 or .A:180 or .A:182 or .A:183; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 1-Hydroxy-6-[1-(3-Methoxypropyl)-1h-Pyrrolo[2,3-B]pyridin-5-Yl]-4-Phenylpyridin-2(1h)-One | Ligand Info | |||||
| Structure Description | Human Glyoxalase I with an N-hydroxypyridone inhibitor | PDB:3VW9 | ||||
| Method | X-ray diffraction | Resolution | 1.47 Å | Mutation | No | [6] |
| PDB Sequence |
GGLTDEAALS
17 CCSDADPSTK27 DFLLQQTMLR37 VKDPKKSLDF47 YTRVLGMTLI57 QKCDFPIMKF 67 SLYFLAYEDK77 NDIPKEKDEK87 IAWALSRKAT97 LELTHNWGTE107 DDETQSYHNG 117 NSDPRGFGHI127 GIAVPDVYSA137 CKRFEELGVK147 FVKKPDDGKM157 KGLAFIQDPD 167 GYWIEILNPN177 KMATLM
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HPJ or .HPJ2 or .HPJ3 or :3HPJ;style chemicals stick;color identity;select .A:126 or .A:149 or .A:150 or .A:157 or .A:160 or .A:162 or .A:170 or .A:172 or .A:179 or .A:180 or .A:182 or .A:183; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-[3-(1-Hydroxy-6-Oxo-4-Phenyl-1,6-Dihydro-Pyridin-2-Yl)-5-Methanesulfonylamino-Phenyl]-Methanesulfonamide | Ligand Info | |||||
| Structure Description | human Glyoxalase I with an N-hydroxypyridone inhibitor | PDB:3W0U | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [7] |
| PDB Sequence |
GGLTDEAALS
17 CCSDADPSTK27 DFLLQQTMLR37 VKDPKKSLDF47 YTRVLGMTLI57 QKCDFPIMKF 67 SLYFLAYEDK77 NDIPKEKDEK87 IAWALSRKAT97 LELTHNWGTE107 DDETQSYHNG 117 NSDPRGFGHI127 GIAVPDVYSA137 CKRFEELGVK147 FVKKPDDGKM157 KGLAFIQDPD 167 GYWIEILNPN177 KMATL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HPW or .HPW2 or .HPW3 or :3HPW;style chemicals stick;color identity;select .A:126 or .A:150 or .A:155 or .A:156 or .A:157 or .A:160 or .A:162 or .A:172 or .A:179 or .A:182; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-(1,3-Benzothiazol-2-yl)-4-(4-methoxyphenyl)but-3-enoic acid | Ligand Info | |||||
| Structure Description | human glyoxalase I (with C-ter His tag) in complex with TLSC702 | PDB:7WT0 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [1] |
| PDB Sequence |
AEPQPPSGGL
10 TDEAALSCCS20 DADPSTKDFL30 LQQTMLRVKD40 PKKSLDFYTR50 VLGMTLIQKC 60 DFPIMKFSLY70 FLAYEDKNDI80 PKEKDEKIAW90 ALSRKATLEL100 THNWGTEDDE 110 TQSYHNGNSD120 PRGFGHIGIA130 VPDVYSACKR140 FEELGVKFVK150 KPDDGKMKGL 160 AFIQDPDGYW170 IEILNPNKMA180 TLMLE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5ZO or .5ZO2 or .5ZO3 or :35ZO;style chemicals stick;color identity;select .A:126 or .A:149 or .A:150 or .A:157 or .A:160 or .A:162 or .A:170 or .A:172 or .A:179 or .A:182 or .A:183; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Crystal structures of human glyoxalase I and its complex with TLSC702 reveal inhibitor binding mode and substrate preference. FEBS Lett. 2022 Jun;596(11):1458-1467. | ||||
| REF 2 | Reaction mechanism of glyoxalase I explored by an X-ray crystallographic analysis of the human enzyme in complex with a transition state analogue. Biochemistry. 1999 Oct 12;38(41):13480-90. | ||||
| REF 3 | Crystal structure of human glyoxalase I--evidence for gene duplication and 3D domain swapping. EMBO J. 1997 Jun 16;16(12):3386-95. | ||||
| REF 4 | Involvement of an active-site Zn2+ ligand in the catalytic mechanism of human glyoxalase I. J Biol Chem. 1998 Aug 21;273(34):21623-8. | ||||
| REF 5 | N-Hydroxypyridone-based glyoxalase I inhibitors mimicking binding interactions of the substrate | ||||
| REF 6 | Design and evaluation of azaindole-substituted N-hydroxypyridones as glyoxalase I inhibitors. Bioorg Med Chem Lett. 2012 Dec 15;22(24):7486-9. | ||||
| REF 7 | N-Hydroxypyridone-based glyoxalase I inhibitors mimicking binding interactions of the substrate | ||||
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