Structure of PDB 7xs6 Chain A Binding Site BS02

Receptor Information
>7xs6 Chain A (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
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PDB7xs6 structure of a membrane-integrated glycosyltransferase with inhibitor
Resolution2.9 Å
Binding residue
(original residue number in PDB)		F813 L839 W840 G843 L847 F850 V1048 L1059 T1061
Binding residue
(residue number reindexed from 1)		F431 L457 W458 G461 L465 F468 V655 L666 T668
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

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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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