Structure of PDB 8k3w Chain A Binding Site BS01

Receptor Information
>8k3w Chain A (length=694) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WNGNFVFDSPISKTLLDQYATLPNEFKFMRYQAVTCEPNQLAEKNFTVRQ
LKYLTPRETELMLVVTMYNEDHILLGRTLKGIMDNVKYMVKKKNSSTWGP
DAWKKIVVCIISDGRSKINERSLALLSSLGCYQDGFAKDEINEKKVAMHV
YEHTTMINITNISESEVSLECNQGTVPIQLLFCLKEQNQKKINSHRWAFE
GFAELLRPNIVTLLDAGTMPGKDSIYQLWREFRNPNVGGACGEIRTDLGK
RFVKLLNPLVASQNFEYKMSNILDKTTESNFGFITVLPGAFSAYRFEAVR
GQPLQKYFYGEIMENEGFHFFSSNMYLAEDRILCFEVVTKKNCNWILKYC
RSSYASTDVPERVPEFILQRRRWLNGSFFASVYSFCHFYRVWSSGHNIGR
KLLLTVEFFYLFFNTLISWFSLSSFFLVFRILTVSIALAYHSAFNVLSVI
FLWLYGICTLSTFILSLGNKPKSTEKFYVLTCVIFAVMMIYMIFCSIFMS
VKSFQNIDIVISLGSTYCLYLISSIIYLQPWHMLTSFIQYILLSPSYINV
LNIYAFCNVHDLSWNPLGKINTTEDGTFKMEVLVSSSEIQANYDKYLKVL
NEPSYDEKKTGYYANVRSLVIIFWVITNFIIVAVVLETGGIADYIAMKSI
SAEIPLMTSKASIYFNVILWLVALSALIRFIGCSIYMIVRFFKK
Ligand information
Ligand IDUD1
InChIInChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1
InChIKeyLFTYTUAZOPRMMI-CFRASDGPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O
CACTVS 3.341CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O
ACDLabs 10.04O=P(OC1OC(C(O)C(O)C1NC(=O)C)CO)(O)OP(=O)(O)OCC3OC(N2C=CC(=O)NC2=O)C(O)C3O
CACTVS 3.341CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[P@](O)(=O)O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O
OpenEye OEToolkits 1.5.0CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O
FormulaC17 H27 N3 O17 P2
NameURIDINE-DIPHOSPHATE-N-ACETYLGLUCOSAMINE
ChEMBLCHEMBL388154
DrugBankDB03397
ZINCZINC000008551100
PDB chain8k3w Chain A Residue 1503 [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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PDB8k3w S. cerevisiae Chs1 in complex with polyoxin B
Resolution2.91 Å
Binding residue
(original residue number in PDB)		T453 Y455 D500 D602 E752 Q756 R759
Binding residue
(residue number reindexed from 1)		T66 Y68 D113 D215 E365 Q369 R372
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:8k3w, PDBe:8k3w, PDBj:8k3w
PDBsum8k3w
PubMed37553334
UniProtP08004|CHS1_YEAST Chitin synthase 1 (Gene Name=CHS1)

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