Structure of PDB 8k3u Chain A Binding Site BS01

Receptor Information
>8k3u Chain A (length=597) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FMRYQAVTCEPNQLVRQLKYLTPRETELMLVVTMYNEDHILLGRTLKGIM
DNVKYMVKKKNSSTWGPDAWKKIVVCIISDGRSKINERSLALLSSLGCYA
MHVYEHTTMINITNISESEVSLECPIQLLFCLKEQNQKKINSHRWAFEGF
AELLRPNIVTLLDAGTMPGKDSIYQLWREFRNPNVGGACGEIRTDLGKRF
VKLLNPLVASQNFEYKMSNILDKTTESNFGFITVLPGAFSAYRFEAVRGQ
PLQKYFYGEIMENEGFHFFSSNMYLAEDRILCFEVVTKKNCNWILKYCRS
SYASTDVPERVPEFILQRRRWLNGSFFASVYSFCHFYRVWSSGHNIGRKL
LLTVEFFYLFFNTLISWFSLSSFFLVFRILTVSIALAYHSAFNVLSVIFL
WLYGICTLSTFILSLGNKPKSTEKFYVLTCVIFAVMMIYMIFCSIFMSVK
SIVISLGSTYCLYLISSIIYLQPWHMLTSFIQYILLSPSYINVLNIYAFC
NVHDLSWYDEKKTGYYANVRSLVIIFWVITNFIIVAVLETGGIADYIAMK
SISTAEIPLMTSKASIYFNVILWLVALSALIRFIGCSIYMIVRFFKK
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 chain8k3u Chain A Residue 1504 [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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PDB8k3u Structure, catalysis, chitin transport, and selective inhibition of chitin synthase
Resolution3.06 Å
Binding residue
(original residue number in PDB)		T453 M454 Y455 Q756 R759
Binding residue
(residue number reindexed from 1)		T33 M34 Y35 Q317 R320
Annotation score3
Enzymatic activity
Enzyme Commision number 2.4.1.16: chitin synthase.
Gene Ontology
Molecular Function
GO:0004100 chitin synthase activity
GO:0016757 glycosyltransferase activity
GO:0016758 hexosyltransferase activity
Biological Process
GO:0000920 septum digestion after cytokinesis
GO:0006031 chitin biosynthetic process
GO:0071555 cell wall organization
Cellular Component
GO:0005886 plasma membrane
GO:0030428 cell septum
GO:0045009 chitosome
GO:0071944 cell periphery

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8k3u, PDBe:8k3u, PDBj:8k3u
PDBsum8k3u
PubMed37553334
UniProtP08004|CHS1_YEAST Chitin synthase 1 (Gene Name=CHS1)

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