Structure of PDB 7xs6 Chain B Binding Site BS03

Receptor Information
>7xs6 Chain B (length=729) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FKLWNGNFVFDSPISKTLLDQYATTTENANTLPNEFKFMRYQAVTCEPNQ
LAEKNFTVRQLKYLTPRETELMLVVTMYNEDHILLGRTLKGIMDNVKYMV
KKKNSSTWGPDAWKKIVVCIISDGRSKINERSLALLSSLGCYQDGFAKDE
INEKKVAMHVYEHTTMINITNISESEVSLECNQGTVPIQLLFCLKEQNQK
KINSHRWAFEGFAELLRPNIVTLLDAGTMPGKDSIYQLWREFRNPNVGGA
CGEIRTDLGKRFVKLLNPLVASQNFEYKMSNILDKTTESNFGFITVLPGA
FSAYRFEAVRGQPLQKYFYGEGFHFFSSNMYLAEDRILCFEVVTKKNCNW
ILKYCRSSYASTDVPERVPEFILQRRRWLNGSFFASVYSFCHFYRVWSSG
HNIGRKLLLTVEFFYLFFNTLISWFSLSSFFLVFRILTVSIALAYHSAFN
VLSVIFLWLYGICTLSTFILSLGNKPKSTEKFYVLTCVIFAVMMIYMIFC
SIFMSVKSFQNILKTEAFRDIVISLGSTYCLYLISSIIYLQPWHMLTSFI
QYILLSPSYINVLNIYAFCNVHDLSWGTKGAMANPLGKINTTEDGTFKME
VLVSSSEIQANYDKYLKVLNDFDPKSESRPTEPSYDEKKTGYYANVRSLV
IIFWVITNFIIVAVVLETGGIADYIAMKSISTAEIPLMTSKASIYFNVIL
WLVALSALIRFIGCSIYMIVRFFKKVTFR
Ligand information
Ligand ID0V9
InChIInChI=1S/C37H72NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,35H,3-13,15,17-34,38H2,1-2H3,(H,41,42)/b16-14-/t35-/m1/s1
InChIKeyCZOSTDZGCCEZTJ-WMHOIYFHSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(OCC(OC(=O)CCCCCCC\C=C/CCCCCC)COP(=O)(OCCN)O)CCCCCCCCCCCCCCC
OpenEye OEToolkits 1.7.6CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\CCCCCC
CACTVS 3.370CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCC
CACTVS 3.370CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCCN)OC(=O)CCCCCCCC=CCCCCCC
OpenEye OEToolkits 1.7.6CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCC
FormulaC37 H72 N O8 P
Name(19R,22S)-25-amino-22-hydroxy-22-oxido-16-oxo-17,21,23-trioxa-22lambda~5~-phosphapentacosan-19-yl (9Z)-hexadec-9-enoate
ChEMBL
DrugBank
ZINCZINC000032793830
PDB chain7xs6 Chain A Residue 2002 [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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PDB7xs6 structure of a membrane-integrated glycosyltransferase with inhibitor
Resolution2.9 Å
Binding residue
(original residue number in PDB)		F1052 T1061 G1062 D1066
Binding residue
(residue number reindexed from 1)		F659 T668 G669 D673
Annotation score1
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:7xs6, PDBe:7xs6, PDBj:7xs6
PDBsum7xs6
PubMed
UniProtP08004|CHS1_YEAST Chitin synthase 1 (Gene Name=CHS1)

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