Structure of PDB 3ukk Chain D Binding Site BS02

Receptor Information
>3ukk Chain D (length=513) Species: 746128 (Aspergillus fumigatus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
THPDISVDVLVIGAGPTGLGAAKRLNQIDGPSWMIVDSNETPGGLASTDV
TPEGFLYDVGGHVIFSHYKYFDDCLDEALPKEDDWYTHQRISYVRCQGQW
VPYPFQNNISMLPKEEQVKCIDGMIDAALEARVANTKPKTFDEWIVRMMG
TGIADLFMRPYNFKVWAVPTTKMQCAWLGEKVAAPNLKAVTTNVILGKTA
GNWGPNATFRFPARGGTGGIWIAVANTLPKEKTRFGEKGKVTKVNANNKT
VTLQDGTTIGYKKLVSTMAVDFLAEAMNDQELVGLTKQLFYSSTHVIGVG
VRGSRPERIGDKCWLYFPEDNCPFYRATIFSNYSPYNQPEASKKLPTMQL
ADGSRPQSTEAKEGPYWSIMLEVSESSMKPVNQETILADCIQGLVNTEML
KPTDEIVSTYHRRFDHGYPTPTLEREGALTQILPKLQDKDIWSRGRFGSW
RYEVGNQDHSFMLGVEAVDNIVNGAVELTLNYPDFVNGRQNTERRLVDGA
QVFAKSKAQLEHH
Ligand information
Ligand IDUDP
InChIInChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
InChIKeyXCCTYIAWTASOJW-XVFCMESISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)(O)OP(=O)(O)O)O)O
CACTVS 3.370O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O
CACTVS 3.370O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O
OpenEye OEToolkits 1.7.0C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)O
ACDLabs 12.01O=P(O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)C(O)C2O
FormulaC9 H14 N2 O12 P2
NameURIDINE-5'-DIPHOSPHATE
ChEMBLCHEMBL130266
DrugBankDB03435
ZINCZINC000004490939
PDB chain3ukk Chain D Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ukk Structural Insight into the Unique Substrate Binding Mechanism and Flavin Redox State of UDP-galactopyranose Mutase from Aspergillus fumigatus.
Resolution2.75 Å
Binding residue
(original residue number in PDB)		Y104 F158 M159 N163 K182 V183 Y317 R327 Y453
Binding residue
(residue number reindexed from 1)		Y103 F157 M158 N162 K181 V182 Y316 R326 Y452
Annotation score2
Enzymatic activity
Enzyme Commision number 5.4.99.9: UDP-galactopyranose mutase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0008767 UDP-galactopyranose mutase activity
GO:0016853 isomerase activity
Biological Process
GO:0071555 cell wall organization

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3ukk, PDBe:3ukk, PDBj:3ukk
PDBsum3ukk
PubMed22334662
UniProtQ4W1X2|GLFA_ASPFM UDP-galactopyranose mutase (Gene Name=glfA)

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