Structure of PDB 4lis Chain B Binding Site BS02

Receptor Information
>4lis Chain B (length=363) Species: 227321 (Aspergillus nidulans FGSC A4) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGSVLVTGGTGYIGSFTTLALLEAGYKVVVADNLYNSSAEALNRIELISG
KKAEFAQLDVTDEAAFDKVFEAHPDIDSVIHFAALKAVGESGEKPLDYYH
VNVYGTICLLRSMVRHNVTNIVFSSSATVYGDATRFPDMIPIPEHCPLGP
TNPYGNTKFAIELAITDVINAQRNNAKKAGNETEAAKWNGALLRYFNPAG
AHPSGIMGEDPQGVPYNLLPLLAQVATGKREKLLVFGDDYASHDGTAIRD
YIHILDLADGHLKALNYLRANNPGVRAWNLGTGRGSTVYEMIRAFSKAVG
RDLPYEVAPRRAGDVLNLTSNPTRANTELGWKAQRTLEQACEDLWLWTKN
NPQGYRQQPPAEL
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 chain4lis Chain B Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4lis Elucidation of Substrate Specificity in Aspergillus nidulans UDP-Galactose-4-Epimerase.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		G13 Y14 I15 D34 N35 N38 S39 D61 V62 F84 A86 K88 S128 Y156 K160 Y197 P200
Binding residue
(residue number reindexed from 1)		G11 Y12 I13 D32 N33 N36 S37 D59 V60 F82 A84 K86 S126 Y154 K158 Y195 P198
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S128 A129 T130 Y156 K160
Catalytic site (residue number reindexed from 1) S126 A127 T128 Y154 K158
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:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
View graph for
Biological Process
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Cellular Component
External links
PDB RCSB:4lis, PDBe:4lis, PDBj:4lis
PDBsum4lis
PubMed24116166
UniProtC8VAU8

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