Structure of PDB 1a9y Chain A Binding Site BS01
Receptor Information
>1a9y Chain A (length=338) Species:
562
(Escherichia coli) [
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MRVLVTGGSGYIGSHTCVQLLQNGHDVIILDNLCNSKRSVLPVIERLGGK
HPTFVEGDIRNEALMTEILHDHAIDTVIHFAGLKAVGESVQKPLEYYDNN
VNGTLRLISAMRAANVKNFIFSSAATVYGDQPKIPYVESFPTGTPQSPFG
KSKLMVEQILTDLQKAQPDWSIALLRYFNPVGAHPSGDMGEDPQGIPNNL
MPYIAQVAVGRRDSLAIFGNDYPTEDGTGVRDYIHVMDLADGHVVAMEKL
ANKPGVHIYNLGAGVGNSVLDVVNAFSKACGKPVNYHFAPRREGDLPAYW
ADASKADRELNWRVTRTLDEMAQDTWHWQSRHPQGYPD
Ligand information
Ligand ID
NAD
InChI
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
SMILES
Software
SMILES
CACTVS 3.341
NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0
c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
CACTVS 3.341
NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
OpenEye OEToolkits 1.5.0
c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
Formula
C21 H27 N7 O14 P2
Name
NICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBL
CHEMBL1234613
DrugBank
DB14128
ZINC
PDB chain
1a9y Chain A Residue 340 [
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Receptor-Ligand Complex Structure
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PDB
1a9y
Dramatic differences in the binding of UDP-galactose and UDP-glucose to UDP-galactose 4-epimerase from Escherichia coli.
Resolution
1.8 Å
Binding residue
(original residue number in PDB)
G7 G10 Y11 I12 D31 N32 C34 N35 S36 D58 I59 F80 A81 G82 K84 S122 S123 F149 K153 Y177 P180
Binding residue
(residue number reindexed from 1)
G7 G10 Y11 I12 D31 N32 C34 N35 S36 D58 I59 F80 A81 G82 K84 S122 S123 F149 K153 Y177 P180
Annotation score
1
Enzymatic activity
Catalytic site (original residue number in PDB)
A124 A125 T126 F149 K153
Catalytic site (residue number reindexed from 1)
A124 A125 T126 F149 K153
Enzyme Commision number
5.1.3.2
: UDP-glucose 4-epimerase.
Gene Ontology
Molecular Function
GO:0003978
UDP-glucose 4-epimerase activity
GO:0005515
protein binding
GO:0016853
isomerase activity
GO:0016857
racemase and epimerase activity, acting on carbohydrates and derivatives
GO:0042802
identical protein binding
GO:0070403
NAD+ binding
Biological Process
GO:0005975
carbohydrate metabolic process
GO:0006012
galactose metabolic process
GO:0009242
colanic acid biosynthetic process
GO:0033499
galactose catabolic process via UDP-galactose
Cellular Component
GO:0005737
cytoplasm
GO:0005829
cytosol
View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB
RCSB:1a9y
,
PDBe:1a9y
,
PDBj:1a9y
PDBsum
1a9y
PubMed
9708982
UniProt
P09147
|GALE_ECOLI UDP-glucose 4-epimerase (Gene Name=galE)
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