Structure of PDB 6g9w Chain A Binding Site BS01

Receptor Information
>6g9w Chain A (length=460) Species: 330879 (Aspergillus fumigatus Af293) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PSAEEFQQLRKKYTDAGQGHVFAFVDELQTGERSQLFHQLSSFDPVRINE
LADKALNPPASLEPLPDIATASILDSDPKDLEQWYEEGLKLVAGNKVAVV
LMAGGQGTRLGSSAPKGCFDIGLPSHKSLFQIQAERIAKLQLLAQRISGK
EAVIPWYVMTSGPTRKPTEEFFEQHKYFGLNKSDVIIFEQGVLPCISNEG
KILMESKFKVAVAPDGNGGIYQALLTSGVREDMRKRGIEHIHTYCVDNCL
VKVADPVFIGFAASKQVDIATKVVRKRNATESVGLILQKNGKPDVVEYSE
IDKETAEAKDPKQPDVLKFRAANIVNHYYSFKFFESIELWAHKLPHHVAR
KKICIPNGIKLEQFVFDVFPMTPLEKFACIEVRREDEFSPLKNARGTGED
DPDTSKRDIMSQGQRWIEKAGGIVITEGVGVEVSPLISYGGEGLEFLKGR
EIKAPAFIEK
Ligand information
Ligand IDUTP
InChIInChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
InChIKeyPGAVKCOVUIYSFO-XVFCMESISA-N
SMILES
SoftwareSMILES
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)OP(=O)(O)O)O)O
CACTVS 3.341O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)C(O)C2O
OpenEye OEToolkits 1.5.0C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
CACTVS 3.341O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P@](O)(=O)O[P@](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O
FormulaC9 H15 N2 O15 P3
NameURIDINE 5'-TRIPHOSPHATE
ChEMBLCHEMBL336296
DrugBankDB04005
ZINCZINC000003861755
PDB chain6g9w Chain A 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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PDB6g9w A mechanism-inspired UDP-N-acetylglucosamine pyrophosphorylase inhibitor
Resolution2.4 Å
Binding residue
(original residue number in PDB)		G136 G137 G139 T140 R141 G248 N249 E407
Binding residue
(residue number reindexed from 1)		G104 G105 G107 T108 R109 G216 N217 E362
Annotation score4
Enzymatic activity
Enzyme Commision number 2.7.7.23: UDP-N-acetylglucosamine diphosphorylase.
Gene Ontology
Molecular Function
GO:0003977 UDP-N-acetylglucosamine diphosphorylase activity
GO:0016740 transferase activity
GO:0016779 nucleotidyltransferase activity
GO:0070569 uridylyltransferase activity
Biological Process
GO:0006048 UDP-N-acetylglucosamine biosynthetic process
GO:0043934 sporulation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6g9w, PDBe:6g9w, PDBj:6g9w
PDBsum6g9w
PubMed
UniProtQ4WAR0

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