Structure of PDB 3ukp Chain D Binding Site BS01

Receptor Information
>3ukp Chain D (length=509) Species: 746128 (Aspergillus fumigatus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
THPDISVDVLVIGAGPTGLGAAKRLNQIDGPSWMIVDSNETPGGLASTDV
TPEGFLYDVGGHVIFSHYKYFDDCLDEALPKEDDWYTHQRISYVRCQGQW
VPYPFQNNISMLPKEEQVKCIDGMIDAALEARVANTKPKTFDEWIVRMMG
TGIADLFMRPYNFKVWAVPTTKMQCAWLGERVAAPNLKAVTTNVILGKTA
GNWGPNATFRFPARGGTGGIWIAVANTLPKEKTRFGEKGKVTKVNANNKT
VTLQDGTTIGYKKLVSTMAVDFLAEAMNDQELVGLTKQLFYSSTHVIGVG
VRGSRPERIGDKCWLYFPEDNCPFYAATIFSNYSPYNQPEASKKLPTMQL
ADGSRPQSTEAKEGPYWSIMLEVSESSMKPVNQETILADCIQGLVNTEML
KPTDEIVSTYHRRFDHGYPTPTLEREGALTQILPKLQDKDIWSRGRFGSW
RYEVGNQDHSFMLGVEAVDNIVNGAVELTLNYPDFVNGRQNTERRLVDGA
QVFAKSKAQ
Ligand information
Ligand IDFAD
InChIInChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKeyVWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C
ACDLabs 10.04O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
FormulaC27 H33 N9 O15 P2
NameFLAVIN-ADENINE DINUCLEOTIDE
ChEMBLCHEMBL1232653
DrugBankDB03147
ZINCZINC000008215434
PDB chain3ukp Chain D Residue 601 [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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PDB3ukp Structural Insight into the Unique Substrate Binding Mechanism and Flavin Redox State of UDP-galactopyranose Mutase from Aspergillus fumigatus.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		I13 G14 A15 G16 P17 T18 D38 S39 G45 L46 H63 V64 G240 V242 T268 M269 R447 G456 N457 Q458 S461
Binding residue
(residue number reindexed from 1)		I12 G13 A14 G15 P16 T17 D37 S38 G44 L45 H62 V63 G239 V241 T267 M268 R446 G455 N456 Q457 S460
Annotation score1
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:3ukp, PDBe:3ukp, PDBj:3ukp
PDBsum3ukp
PubMed22334662
UniProtQ4W1X2|GLFA_ASPFM UDP-galactopyranose mutase (Gene Name=glfA)

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