Structure of PDB 6der Chain A Binding Site BS04

Receptor Information
>6der Chain A (length=600) Species: 237561 (Candida albicans SC5314) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KKKEQLMDDSFIGLTGGEIFHEMMLRHKVDTVFGYAGGAILPVFDAIYNS
DKFKFVLPRHEQGAGHMAEGYARASGKPGVVLVTSGPGATNVITPMADAL
MDGVPLVVFSGQVPTTAIGTDAFQEADIVGISRSCTKWNVMVKNVAELPR
RINEAFEIATTGRPGPVLVDLPKDVTASILRESIPINTTLPSAVSEFTSE
AIKRAANILNKAKKPIIYAGAGILNNEQGPKLLKELADKANIPVTTTLQG
LGAFDQRDPKSLDMLGMHGSAAANTAIQNADCIIALGARFDDRVTGNISK
FAPEAKLAASEGRGGILHFEISPKNINKVVEATEAIEGDVTANLQSFIPL
VDSIENRPEWFNKINEWKKKYPYSYQLETPGSLIKPQTLIKEISDQAQTY
NKEVIVTTGVGQHQMWAAQHFTWTQPRTMITSGGLGTMGYGLPAAIGAQV
AKPDAIVIDIDGDASFNMTLTELSSAVQAGAPIKVCVLNNEEQGMVTQWQ
SLFYEHRYSHTHQSNPDFMKLAESMNVKGIRITNQQELKSGVKEFLDATE
PVLLEVIVEKKVPVLPMVPAGKALDDFILWDAEVEKQQNDLRKERTGGKY
Ligand information
Ligand IDTZD
InChIInChI=1S/C12H18N4O8P2S/c1-7-10(3-4-23-26(21,22)24-25(18,19)20)27-12(17)16(7)6-9-5-14-8(2)15-11(9)13/h5H,3-4,6H2,1-2H3,(H,21,22)(H2,13,14,15)(H2,18,19,20)
InChIKeyZGJUYGIRPQSCFA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C1SC(=C(N1Cc2c(nc(nc2)C)N)C)CCOP(=O)(O)OP(=O)(O)O
CACTVS 3.341Cc1ncc(CN2C(=C(CCO[P](O)(=O)O[P](O)(O)=O)SC2=O)C)c(N)n1
OpenEye OEToolkits 1.5.0Cc1ncc(c(n1)N)CN2C(=C(SC2=O)CCO[P@@](=O)(O)OP(=O)(O)O)C
CACTVS 3.341Cc1ncc(CN2C(=C(CCO[P@](O)(=O)O[P](O)(O)=O)SC2=O)C)c(N)n1
OpenEye OEToolkits 1.5.0Cc1ncc(c(n1)N)CN2C(=C(SC2=O)CCOP(=O)(O)OP(=O)(O)O)C
FormulaC12 H18 N4 O8 P2 S
Name2-{3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-4-METHYL-2-OXO-2,3-DIHYDRO-1,3-THIAZOL-5-YL}ETHYL TRIHYDROGEN DIPHOSPHATE;
THIAMIN THIAZOLONE DIPHOSPHATE
ChEMBLCHEMBL403021
DrugBank
ZINCZINC000013540298
PDB chain6der Chain A Residue 705 [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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PDB6der Commercial AHAS-inhibiting herbicides are promising drug leads for the treatment of human fungal pathogenic infections.
Resolution2.126 Å
Binding residue
(original residue number in PDB)		V493 G494 Q495 H496 G519 M521 G545 D546 A547 S548 M551 N573 E575 Q576 G577 V579
Binding residue
(residue number reindexed from 1)		V410 G411 Q412 H413 G436 M438 G462 D463 A464 S465 M468 N490 E492 Q493 G494 V496
Annotation score1
Enzymatic activity
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0000287 magnesium ion binding
GO:0003824 catalytic activity
GO:0003984 acetolactate synthase activity
GO:0016740 transferase activity
GO:0030976 thiamine pyrophosphate binding
GO:0046872 metal ion binding
GO:0050660 flavin adenine dinucleotide binding
Biological Process
GO:0000463 maturation of LSU-rRNA from tricistronic rRNA transcript (SSU-rRNA, 5.8S rRNA, LSU-rRNA)
GO:0006412 translation
GO:0008652 amino acid biosynthetic process
GO:0009082 branched-chain amino acid biosynthetic process
GO:0009097 isoleucine biosynthetic process
GO:0009099 L-valine biosynthetic process
GO:0030150 protein import into mitochondrial matrix
Cellular Component
GO:0005948 acetolactate synthase complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6der, PDBe:6der, PDBj:6der
PDBsum6der
PubMed30249642
UniProtA0A1D8PJF9

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