Structure of PDB 5vwt Chain D Binding Site BS02

Receptor Information
>5vwt Chain D (length=499) Species: 746128 (Aspergillus fumigatus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HPDISVDVLVIGAGPTGLGAAKRLNQIDGPSWMIVDSNETPGGLASTDVT
PEGFLYDVVIFSHYKYFDDCLDEALPKEDDWYTHQRISYVRCQGQWVPYP
FQNNISMLPKEEQVKCIDGMIDAALEARVANTKPKTFDEWIVRMMGTGIA
DLFMRPYNFKVWAVPTTKMQCAWLGERVAAPNLKAVTTNVILGKTAGNWN
ATFRFPARGGTGGIWIAVANTLPKEKTRFGEKGKVTKVNANNKTVTLQDG
TTIGYKKLVSTMAVDFLAEAMNDQELVGLTKQLFYSSTHVIGVGVRGSRP
ERIGDKCWLYFPEDNCPFYRATIFSNYSPYNQPEASAALPTMQLADGSRP
QSTEAKEGPYWSIMLEVSESSMKPVNQETILADCIQGLVNTEMLKPTDEI
VSTYHRRFDHGYPTPTLEREGTLTQILPKLQDKDIWSRGRFGSWRYEVGN
QDHSFMLGVEAVDNIVNGAVELTLNYPDFVNGRQNTERRLVDGAQVFAK
Ligand information
Ligand IDNDP
InChIInChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyACFIXJIJDZMPPO-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
CACTVS 3.341NC(=O)C1=CN(C=CC1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
CACTVS 3.341NC(=O)C1=CN(C=CC1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
FormulaC21 H30 N7 O17 P3
NameNADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
ChEMBLCHEMBL407009
DrugBankDB02338
ZINCZINC000008215411
PDB chain5vwt Chain D Residue 604 [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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PDB5vwt Identification of the NAD(P)H binding site of eukaryotic UDP-galactopyranose mutase.
Resolution2.75 Å
Binding residue
(original residue number in PDB)		F66 H68 Y104 N203 Y317
Binding residue
(residue number reindexed from 1)		F61 H63 Y99 N198 Y310
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:5vwt, PDBe:5vwt, PDBj:5vwt
PDBsum5vwt
PubMed23036087
UniProtQ4W1X2|GLFA_ASPFM UDP-galactopyranose mutase (Gene Name=glfA)

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