Structure of PDB 2cnb Chain B Binding Site BS01

Receptor Information
>2cnb Chain B (length=363) Species: 5691 (Trypanosoma brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SHMRVLVCGGAGYIGSHFVRALLRDTNHSVVIVDSLVGTHGKSDHVETRE
NVARKLQQSDGPKPPWADRYAALEVGDVRNEDFLNGVFTRHGPIDAVVHM
CAFLAVGESVRDPLKYYDNNVVGILRLLQAMLLHKCDKIIFSSSAAIFGN
PTAEPIDINAKKSPESPYGESKLIAERMIRDCAEAYGIKGICLRYFNACG
AHEDGDIGEHYQGSTHLIPIILGRVMSDIADKRMPIFGTDYPTPDGTCVR
DYVHVCDLASAHILALDYVEKLGPNDKSKYFSVFNLGTSRGYSVREVIEV
ARKTTGHPIPVRECGRREGDPAYLVAASDKAREVLGWKPKYDTLEAIMET
SWKFQRTHPNGYA
Ligand information
Ligand IDUFG
InChIInChI=1S/C15H23FN2O16P2/c16-8-5(3-19)32-14(12(24)10(8)22)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4H2,(H,26,27)(H,28,29)(H,17,20,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1
InChIKeyOAPPZHVTNHJVAL-JZMIEXBBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)F)O)O)O)O
ACDLabs 10.04O=P(OC1OC(C(F)C(O)C1O)CO)(O)OP(=O)(O)OCC3OC(N2C=CC(=O)NC2=O)C(O)C3O
CACTVS 3.341OC[C@H]1O[C@H](O[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@H](O)[C@@H](O)[C@@H]1F
CACTVS 3.341OC[CH]1O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O)[CH](O)[CH](O)[CH]1F
OpenEye OEToolkits 1.5.0C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)(O)O[P@@](=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)F)O)O)O)O
FormulaC15 H23 F N2 O16 P2
NameURIDINE-5'-DIPHOSPHATE-4-DEOXY-4-FLUORO-ALPHA-D-GALACTOSE
ChEMBLCHEMBL593125
DrugBankDB04097
ZINCZINC000016051558
PDB chain2cnb Chain B Residue 1382 [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)		L102 V104 S142 Y173 F201 N202 H221 L222 I225 M252 P253 I254 F255 C266 R268 V312 R335 D338
Binding residue
(residue number reindexed from 1)		L104 V106 S144 Y168 F196 N197 H216 L217 I220 M234 P235 I236 F237 C248 R250 V294 R317 D320
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) S142 A143 A144 Y173 K177
Catalytic site (residue number reindexed from 1) S144 A145 A146 Y168 K172
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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