Structure of PDB 8r2h Chain A Binding Site BS02

Receptor Information
>8r2h Chain A (length=693) Species: 5833 (Plasmodium falciparum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DIGKYFKQINTFINIDEYKTIYGDEIYKEIYELYVERNIPEYYERKYFSE
DIKKSVLFDIDKYNDVEFEKAIKEEFINNGVYINNIDNTYYKKENILIMK
KILHYFPLLKLINNPSDLKKLKKQYLPLLAHELKIFLFFIVNITGGHFSS
VLSSLEIQLLLLYIFNQPYDNVIYDIGHQAYVHKILTGRKLLFLSLRNKK
GISGFLNIFESIYDKFGAGHSSTSLSAIQGYYEAEWQVKNKEVDKVHIAI
IGDGGLTGGMALEALNYISFLNSKILIIYNDNGQVSLPTNAVSISGNRPI
GSISDHLHNNIFENLNYDYIGVVNGNNTEELFKVLNNIKENKLKRATVLH
VRTKKSNKYEDMFSKETFTDIYTNEMLKYLKKDRNIIFLSPAMLGGSGLV
KISERYPNNVYDVGIAEQHSVTFAAAMAMNKKLKIQLCIYSTFLQRAYDQ
IIHDLNLQNIPLKVIIGRSGLVGEDGATHQGIYDLSYLGTLNNAYIISPS
NQVDLKRALRFAYLDKDHSVYIRIPRMNILSDKYMKMDDDNFIKSFIGKS
RIIKMTKKKKVCIFNMGSMLFNVINAIKEIEKEQYISHNYSFSIVDMIFL
NPLDKNMIDHVIKQNKHQYLITYEDNTIGGFSTHFNNYLIENNYITKHNL
YVHNIYLSNEPIEHASFKDQQEVVKMDKCSLVNRIKNYLKNNP
Ligand information
Ligand IDTPP
InChIInChI=1S/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/p+1
InChIKeyAYEKOFBPNLCAJY-UHFFFAOYSA-O
SMILES
SoftwareSMILES
CACTVS 3.341Cc1ncc(C[n+]2csc(CCO[P@@](O)(=O)O[P](O)(O)=O)c2C)c(N)n1
OpenEye OEToolkits 1.5.0Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCO[P@](=O)(O)OP(=O)(O)O
OpenEye OEToolkits 1.5.0Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCOP(=O)(O)OP(=O)(O)O
CACTVS 3.341Cc1ncc(C[n+]2csc(CCO[P](O)(=O)O[P](O)(O)=O)c2C)c(N)n1
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCCc1sc[n+](c1C)Cc2c(nc(nc2)C)N
FormulaC12 H19 N4 O7 P2 S
NameTHIAMINE DIPHOSPHATE
ChEMBLCHEMBL1236376
DrugBank
ZINCZINC000008215517
PDB chain8r2h Chain A Residue 1302 [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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PDB8r2h Cryo-EM structure of 1-deoxy-D-xylulose 5-phosphate synthase (DXPS) from Plasmodium falciparum
Resolution2.42 Å
Binding residue
(original residue number in PDB)		H489 S532 D628 G629 G630 N657 L662 A854 I877 F905 R908
Binding residue
(residue number reindexed from 1)		H178 S221 D253 G254 G255 N282 L287 A392 I415 F443 R446
Annotation score1
Enzymatic activity
Enzyme Commision number 2.2.1.7: 1-deoxy-D-xylulose-5-phosphate synthase.
External links