Structure of PDB 2cnb Chain A Binding Site BS02

Receptor Information
>2cnb Chain A (length=366) Species: 5691 (Trypanosoma brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SHMRVLVCGGAGYIGSHFVRALLRDTNHSVVIVDSLVGTHGKSDHVETRE
NVARKLQQSDGPKPPWADRYAALEVGDVRNEDFLNGVFTRHGPIDAVVHM
CAFLAVGESVRDPLKYYDNNVVGILRLLQAMLLHKCDKIIFSSSAAIFGN
PTNAEPIDINAKKSPESPYGESKLIAERMIRDCAEAYGIKGICLRYFNAC
GAHEDGDIGEHYQGSTHLIPIILGRVMSDIAPDDKRMPIFGTDYPTPDGT
CVRDYVHVCDLASAHILALDYVEKLGPNDKSKYFSVFNLGTSRGYSVREV
IEVARKTTGHPIPVRECGRREGDPAYLVAASDKAREVLGWKPKYDTLEAI
METSWKFQRTHPNGYA
Ligand information
Ligand IDNAD
InChIInChI=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
InChIKeyBAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC(=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 1.5.0c1cc(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 3.341NC(=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 1.5.0c1cc(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
FormulaC21 H27 N7 O14 P2
NameNICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBLCHEMBL1234613
DrugBankDB14128
ZINC
PDB chain2cnb Chain A Residue 1383 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2cnb Trypanosoma Brucei Udp-Galactose-4-Epimerase in Ternary Complex with Nad+ and the Substrate Analogue Udp-4-Deoxy-4-Fluoro-Alpha-D-Galactose
Resolution2.7 Å
Binding residue
(original residue number in PDB)		G7 G10 Y11 I12 D32 S33 V35 G36 D75 V76 M98 C99 A100 L102 N117 S141 S142 Y173 K177 Y200 F201 A203
Binding residue
(residue number reindexed from 1)		G9 G12 Y13 I14 D34 S35 V37 G38 D77 V78 M100 C101 A102 L104 N119 S143 S144 Y169 K173 Y196 F197 A199
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S142 A143 A144 Y173 K177
Catalytic site (residue number reindexed from 1) S144 A145 A146 Y169 K173
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2cnb, PDBe:2cnb, PDBj:2cnb
PDBsum2cnb
PubMed16946458
UniProtQ8T8E9

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