Structure of PDB 7stm Chain B Binding Site BS01

Receptor Information
>7stm Chain B (length=801) Species: 5476 (Candida albicans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QAFIPHVYDEEDNDEQEYDQRIQYNQFQGDHFDLAATRATGLNGHLVLDC
PVADELLSKFPDYNPAEKSGGLSREFAFMRYTAVTCGPSNFYRDAYILRP
VHYPIPRQTELMIVITMYNEDDILLGRTLKGVFKNIKYLESKARSSTWGK
DSWKKIVVCIVSDGRTKINERAQALLAGLGVYQEGLAKSRVDDKKVQAHM
FEYTTRVGISKVTDDVVKLTTEKVVPVQMLFCLKETNAKKINSHRWCFQA
IGQVLDPKIVVLLDCGTQPSGRSLYELWKEFDRDHRVAGACGEITTSLKK
RQMITNPLVYGQNFEYKISNILDKPTESSFGFISVLPGAFSAYRFIALQN
DINGVGPLEKYFKGEFLHSSGELDPNDDEFQMKHLMLKEEAGIFTSNMYL
AEDRILCFELVAKRGCNWLLRYCKSARAETDVPEGLAEFILQRRRWLNGS
FFAAIYSLVHFYKVWTSSHSFGRKIFLHIEFFYQLINLIVSWFSIGSYFL
VFRILTTSLGDKALGFAPGKILSVIFLWLYLASIVTTFVLSFGNKPKGTE
KFYVTIVIFFAILMAYMIFAAIFMAVHSIQDIYRSGTRITVSLFFQNSEF
RDLVVATSSTYALYFLASFLYFEPWHMFTSFVQYILLSPSYVNVLNIYAF
CNIDDISWGTKGEVGGKSLGEAKLREDGTFDVSVPISKEQINQSYLDQLE
KIRDPAPPEEKVLVTNTEDYYAFIRSMTVLVWMFTNFVVIALVLETGGFN
QFVEATDLANLKSNRAAVFLTVILWTVAFMALFRFIGCIYYLITRLGREI
K
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 chain7stm Chain B Residue 1206 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB7stm Structural basis for inhibition and regulation of a chitin synthase from Candida albicans.
Resolution3.02 Å
Binding residue
(original residue number in PDB)		T317 Y319 E321 D364 D465 Q643 R646
Binding residue
(residue number reindexed from 1)		T116 Y118 E120 D163 D264 Q442 R445
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:0006031 chitin biosynthetic process
GO:0071555 cell wall organization
Cellular Component
GO:0005886 plasma membrane
GO:0030428 cell septum
GO:0071944 cell periphery

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7stm, PDBe:7stm, PDBj:7stm
PDBsum7stm
PubMed35788183
UniProtP30572|CHS2_CANAX Chitin synthase 2 (Gene Name=CHS2)

[Back to BioLiP]