Structure of PDB 1gy8 Chain C Binding Site BS01
Receptor Information
>1gy8 Chain C (length=370) Species:
5691
(Trypanosoma brucei) [
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SHMRVLVCGGAGYIGSHFVRALLRDTNHSVVIVDSLVGTHGKSDHVETRE
NVARKLQQSDGPKPPWADRYAALEVGDVRNEDFLNGVFTRHGPIDAVVHM
CAFLAVGESVRDPLKYYDNNVVGILRLLQAMLLHKCDKIIFSSSAAIFGN
PTMNAEPIDINAKKSPESPYGESKLIAERMIRDCAEAYGIKGICLRYFNA
CGAHEDGDIGEHYQGSTHLIPIILGRVMSDIAPDASTDKRMPIFGTDYPT
PDGTCVRDYVHVCDLASAHILALDYVEKLGPNDKSKYFSVFNLGTSRGYS
VREVIEVARKTTGHPIPVRECGRREGDPAYLVAASDKAREVLGWKPKYDT
LEAIMETSWKFQRTHPNGYA
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
1gy8 Chain C Residue 1382 [
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Receptor-Ligand Complex Structure
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PDB
1gy8
High-Resolution Crystal Structure of Trypanosoma Brucei Udp-Galactose 4'-Epimerase: A Potential Target for Structure-Based Development of Novel Trypanocides
Resolution
2.0 Å
Binding residue
(original residue number in PDB)
G7 G10 Y11 I12 D32 S33 L34 V35 G36 D75 V76 M98 C99 A100 L102 N117 S140 S141 S142 Y173 K177 Y200 A203
Binding residue
(residue number reindexed from 1)
G9 G12 Y13 I14 D34 S35 L36 V37 G38 D77 V78 M100 C101 A102 L104 N119 S142 S143 S144 Y170 K174 Y197 A200
Annotation score
1
Enzymatic activity
Catalytic site (original residue number in PDB)
S142 A143 A144 Y173 K177
Catalytic site (residue number reindexed from 1)
S144 A145 A146 Y170 K174
Enzyme Commision number
5.1.3.2
: UDP-glucose 4-epimerase.
Gene Ontology
Molecular Function
GO:0000166
nucleotide binding
GO:0003978
UDP-glucose 4-epimerase activity
GO:0016853
isomerase activity
Biological Process
GO:0006012
galactose metabolic process
GO:0033499
galactose catabolic process via UDP-galactose
Cellular Component
GO:0005829
cytosol
GO:0020015
glycosome
View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB
RCSB:1gy8
,
PDBe:1gy8
,
PDBj:1gy8
PDBsum
1gy8
PubMed
12615316
UniProt
Q8T8E9
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