Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T96014 | Target Info | |||
| Target Name | UDP-glucose 4-epimerase (GALE) | ||||
| Synonyms | UDP-galactose4-epimerase; UDP-galactose4'-epimerase; UDP-galactose 4-epimerase; UDP-N-acetylglucosamine 4-epimerase; UDP-N-acetylgalactosamine 4-epimerase; UDP-GlcNAc 4-epimerase; UDP-GalNAc 4-epimerase; Galactowaldenase | ||||
| Target Type | Literature-reported Target | ||||
| Gene Name | GALE | ||||
| Biochemical Class | Racemases and epimerase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Nicotinamide-Adenine-Dinucleotide | Ligand Info | |||
| Canonical SMILES | C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N | ||||
| InChI | 1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 | ||||
| InChIKey | BAWFJGJZGIEFAR-NNYOXOHSSA-N | ||||
| PubChem Compound ID | 5892 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 1HZJ HUMAN UDP-GALACTOSE 4-EPIMERASE: ACCOMMODATION OF UDP-N-ACETYLGLUCOSAMINE WITHIN THE ACTIVE SITE | ||||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [1] |
| PDB Sequence |
AEKVLVTGGA
11 GYIGSHTVLE21 LLEAGYLPVV31 IDNFHNAFRG41 GGSLPESLRR51 VQELTGRSVE 61 FEEMDILDQG71 ALQRLFKKYS81 FMAVIHFAGL91 KAVGESVQKP101 LDYYRVNLTG 111 TIQLLEIMKA121 HGVKNLVFSS131 SATVYGNPQY141 LPLDEAHPTG151 GCTNPYGKSK 161 FFIEEMIRDL171 CQADKTWNVV181 LLRYFNPTGA191 HASGCIGEDP201 QGIPNNLMPY 211 VSQVAIGRRE221 ALNVFGNDYD231 TEDGTGVRDY241 IHVVDLAKGH251 IAALRKLKEQ 261 CGCRIYNLGT271 GTGYSVLQMV281 QAMEKASGKK291 IPYKVVARRE301 GDVAACYANP 311 SLAQEELGWT321 AALGLDRMCE331 DLWRWQKQNP341 SGFGT
|
|||||
|
|
GLY9
3.374
ALA11
3.797
GLY12
3.107
TYR13
2.898
ILE14
2.818
GLY15
4.196
ILE32
4.616
ASP33
2.657
ASN34
2.995
PHE35
3.653
HIS36
3.060
ASN37
2.843
ALA38
3.703
MET65
3.604
ASP66
2.769
ILE67
3.257
LEU68
4.728
|
|||||
| PDB ID: 1I3K MOLECULAR BASIS FOR SEVERE EPIMERASE-DEFICIENCY GALACTOSEMIA: X-RAY STRUCTURE OF THE HUMAN V94M-SUBSTITUTED UDP-GALACTOSE 4-EPIMERASE | ||||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | Yes | [2] |
| PDB Sequence |
AEKVLVTGGA
11 GYIGSHTVLE21 LLEAGYLPVV31 IDNFHNAFRG41 GGSLPESLRR51 VQELTGRSVE 61 FEEMDILDQG71 ALQRLFKKYS81 FMAVIHFAGL91 KAMGESVQKP101 LDYYRVNLTG 111 TIQLLEIMKA121 HGVKNLVFSS131 SATVYGNPQY141 LPLDEAHPTG151 GCTNPYGKSK 161 FFIEEMIRDL171 CQADKTWNVV181 LLRYFNPTGA191 HASGCIGEDP201 QGIPNNLMPY 211 VSQVAIGRRE221 ALNVFGNDYD231 TEDGTGVRDY241 IHVVDLAKGH251 IAALRKLKEQ 261 CGCRIYNLGT271 GTGYSVLQMV281 QAMEKASGKK291 IPYKVVARRE301 GDVAACYANP 311 SLAQEELGWT321 AALGLDRMCE331 DLWRWQKQNP341 SGFGTQA
|
|||||
|
|
GLY9
3.457
ALA11
3.828
GLY12
3.120
TYR13
2.886
ILE14
2.844
GLY15
4.190
ILE32
4.837
ASP33
2.679
ASN34
3.027
PHE35
3.659
HIS36
3.029
ASN37
2.830
ALA38
3.585
MET65
3.578
ASP66
2.827
ILE67
3.058
|
|||||
| PDB ID: 1I3L MOLECULAR BASIS FOR SEVERE EPIMERASE-DEFICIENCY GALACTOSEMIA: X-RAY STRUCTURE OF THE HUMAN V94M-SUBSTITUTED UDP-GALACTOSE 4-EPIMERASE | ||||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | Yes | [2] |
| PDB Sequence |
AEKVLVTGGA
11 GYIGSHTVLE21 LLEAGYLPVV31 IDNFHNAFRG41 GGSLPESLRR51 VQELTGRSVE 61 FEEMDILDQG71 ALQRLFKKYS81 FMAVIHFAGL91 KAMGESVQKP101 LDYYRVNLTG 111 TIQLLEIMKA121 HGVKNLVFSS131 SATVYGNPQY141 LPLDEAHPTG151 GCTNPYGKSK 161 FFIEEMIRDL171 CQADKTWNVV181 LLRYFNPTGA191 HASGCIGEDP201 QGIPNNLMPY 211 VSQVAIGRRE221 ALNVFGNDYD231 TEDGTGVRDY241 IHVVDLAKGH251 IAALRKLKEQ 261 CGCRIYNLGT271 GTGYSVLQMV281 QAMEKASGKK291 IPYKVVARRE301 GDVAACYANP 311 SLAQEELGWT321 AALGLDRMCE331 DLWRWQKQNP341 SGFGTQA
|
|||||
|
|
GLY9
3.467
ALA11
3.816
GLY12
3.106
TYR13
2.876
ILE14
2.871
GLY15
4.169
ILE32
4.841
ASP33
2.659
ASN34
3.039
PHE35
3.630
HIS36
3.018
ASN37
2.783
ALA38
3.505
MET65
3.598
ASP66
2.833
ILE67
3.104
|
|||||
| PDB ID: 1I3M MOLECULAR BASIS FOR SEVERE EPIMERASE-DEFICIENCY GALACTOSEMIA: X-RAY STRUCTURE OF THE HUMAN V94M-SUBSTITUTED UDP-GALACTOSE 4-EPIMERASE | ||||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | Yes | [2] |
| PDB Sequence |
AEKVLVTGGA
11 GYIGSHTVLE21 LLEAGYLPVV31 IDNFHNAFRG41 GGSLPESLRR51 VQELTGRSVE 61 FEEMDILDQG71 ALQRLFKKYS81 FMAVIHFAGL91 KAMGESVQKP101 LDYYRVNLTG 111 TIQLLEIMKA121 HGVKNLVFSS131 SATVYGNPQY141 LPLDEAHPTG151 GCTNPYGKSK 161 FFIEEMIRDL171 CQADKTWNVV181 LLRYFNPTGA191 HASGCIGEDP201 QGIPNNLMPY 211 VSQVAIGRRE221 ALNVFGNDYD231 TEDGTGVRDY241 IHVVDLAKGH251 IAALRKLKEQ 261 CGCRIYNLGT271 GTGYSVLQMV281 QAMEKASGKK291 IPYKVVARRE301 GDVAACYANP 311 SLAQEELGWT321 AALGLDRMCE331 DLWRWQKQNP341 SGFGTQA
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NAD or .NAD2 or .NAD3 or :3NAD;style chemicals stick;color identity;select .A:9 or .A:11 or .A:12 or .A:13 or .A:14 or .A:15 or .A:32 or .A:33 or .A:34 or .A:35 or .A:36 or .A:37 or .A:38 or .A:65 or .A:66 or .A:67 or .A:68 or .A:88 or .A:89 or .A:90 or .A:91 or .A:92 or .A:107 or .A:130 or .A:131 or .A:132 or .A:157 or .A:161 or .A:185 or .A:186 or .A:187 or .A:188; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY9
3.424
ALA11
3.882
GLY12
3.169
TYR13
2.889
ILE14
2.798
GLY15
4.168
ILE32
4.810
ASP33
2.631
ASN34
2.994
PHE35
3.702
HIS36
3.064
ASN37
2.768
ALA38
3.576
MET65
3.527
ASP66
2.632
ILE67
3.043
|
|||||
| PDB ID: 1I3N MOLECULAR BASIS FOR SEVERE EPIMERASE-DEFICIENCY GALACTOSEMIA: X-RAY STRUCTURE OF THE HUMAN V94M-SUBSTITUTED UDP-GALACTOSE 4-EPIMERASE | ||||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | Yes | [2] |
| PDB Sequence |
AEKVLVTGGA
11 GYIGSHTVLE21 LLEAGYLPVV31 IDNFHNAFRG41 GGSLPESLRR51 VQELTGRSVE 61 FEEMDILDQG71 ALQRLFKKYS81 FMAVIHFAGL91 KAMGESVQKP101 LDYYRVNLTG 111 TIQLLEIMKA121 HGVKNLVFSS131 SATVYGNPQY141 LPLDEAHPTG151 GCTNPYGKSK 161 FFIEEMIRDL171 CQADKTWNVV181 LLRYFNPTGA191 HASGCIGEDP201 QGIPNNLMPY 211 VSQVAIGRRE221 ALNVFGNDYD231 TEDGTGVRDY241 IHVVDLAKGH251 IAALRKLKEQ 261 CGCRIYNLGT271 GTGYSVLQMV281 QAMEKASGKK291 IPYKVVARRE301 GDVAACYANP 311 SLAQEELGWT321 AALGLDRMCE331 DLWRWQKQNP341 SGFGTQA
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NAD or .NAD2 or .NAD3 or :3NAD;style chemicals stick;color identity;select .A:9 or .A:11 or .A:12 or .A:13 or .A:14 or .A:15 or .A:32 or .A:33 or .A:34 or .A:35 or .A:36 or .A:37 or .A:38 or .A:65 or .A:66 or .A:67 or .A:68 or .A:87 or .A:88 or .A:89 or .A:90 or .A:91 or .A:92 or .A:107 or .A:130 or .A:131 or .A:132 or .A:157 or .A:161 or .A:185 or .A:186 or .A:187 or .A:188; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY9
3.399
ALA11
3.826
GLY12
3.138
TYR13
2.897
ILE14
2.820
GLY15
4.170
ILE32
4.804
ASP33
2.679
ASN34
3.013
PHE35
3.715
HIS36
3.078
ASN37
2.756
ALA38
3.627
MET65
3.526
ASP66
2.670
ILE67
3.076
LEU68
4.669
|
|||||
| PDB ID: 1EK5 STRUCTURE OF HUMAN UDP-GALACTOSE 4-EPIMERASE IN COMPLEX WITH NAD+ | ||||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [3] |
| PDB Sequence |
MAEKVLVTGG
10 AGYIGSHTVL20 ELLEAGYLPV30 VIDNFHNAFR40 GGGSLPESLR50 RVQELTGRSV 60 EFEEMDILDQ70 GALQRLFKKY80 SFMAVIHFAG90 LKAVGESVQK100 PLDYYRVNLT 110 GTIQLLEIMK120 AHGVKNLVFS130 SSATVYGNPQ140 YLPLDEAHPT150 GGCTNPYGKS 160 KFFIEEMIRD170 LCQADKTWNA180 VLLRYFNPTG190 AHASGCIGED200 PQGIPNNLMP 210 YVSQVAIGRR220 EALNVFGNDY230 DTEDGTGVRD240 YIHVVDLAKG250 HIAALRKLKE 260 QCGCRIYNLG270 TGTGYSVLQM280 VQAMEKASGK290 KIPYKVVARR300 EGDVAACYAN 310 PSLAQEELGW320 TAALGLDRMC330 EDLWRWQKQN340 PSGFGT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NAD or .NAD2 or .NAD3 or :3NAD;style chemicals stick;color identity;select .A:9 or .A:11 or .A:12 or .A:13 or .A:14 or .A:15 or .A:32 or .A:33 or .A:34 or .A:35 or .A:36 or .A:37 or .A:38 or .A:65 or .A:66 or .A:67 or .A:68 or .A:87 or .A:88 or .A:89 or .A:90 or .A:91 or .A:92 or .A:107 or .A:130 or .A:131 or .A:132 or .A:157 or .A:161 or .A:185 or .A:186 or .A:187 or .A:188 or .A:199 or .A:206 or .A:207; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY9
3.410
ALA11
3.988
GLY12
3.387
TYR13
2.880
ILE14
2.738
GLY15
4.371
ILE32
4.612
ASP33
2.501
ASN34
3.220
PHE35
3.621
HIS36
2.984
ASN37
2.697
ALA38
3.641
MET65
3.525
ASP66
2.732
ILE67
3.276
LEU68
4.726
HIS87
4.408
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Human UDP-galactose 4-epimerase. Accommodation of UDP-N-acetylglucosamine within the active site. J Biol Chem. 2001 May 4;276(18):15131-6. | ||||
| REF 2 | Molecular basis for severe epimerase deficiency galactosemia. X-ray structure of the human V94m-substituted UDP-galactose 4-epimerase. J Biol Chem. 2001 Jun 8;276(23):20617-23. | ||||
| REF 3 | Crystallographic evidence for Tyr 157 functioning as the active site base in human UDP-galactose 4-epimerase. Biochemistry. 2000 May 16;39(19):5691-701. | ||||
If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.