Structure of PDB 6des Chain A Binding Site BS04

Receptor Information
>6des Chain A (length=598) Species: 237561 (Candida albicans SC5314) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KEQLMDDSFIGLTGGEIFHEMMLRHKVDTVFGYAGGAILPVFDAIYNSDK
FKFVLPRHEQGAGHMAEGYARASGKPGVVLVTSGPGATNVITPMADALMD
GVPLVVFSGQVPTTAIGTDAFQEADIVGISRSCTKWNVMVKNVAELPRRI
NEAFEIATTGRPGPVLVDLPKDVTASILRESIPINTTLPSAVSEFTSEAI
KRAANILNKAKKPIIYAGAGILNNEQGPKLLKELADKANIPVTTTLQGLG
AFDQRDPKSLDMLGMHGSAAANTAIQNADCIIALGARFDDRVTGNISKFA
PEAKLAASEGRGGILHFEISPKNINKVVEATEAIEGDVTANLQSFIPLVD
SIENRPEWFNKINEWKKKYPYSYQLETPGSLIKPQTLIKEISDQAQTYNK
EVIVTTGVGQHQMWAAQHFTWTQPRTMITSGGLGTMGYGLPAAIGAQVAK
PDAIVIDIDGDASFNMTLTELSSAVQAGAPIKVCVLNNEEQGMVTQWQSL
FYEHRYSHTHQSNPDFMKLAESMNVKGIRITNQQELKSGVKEFLDATEPV
LLEVIVEKKVPVLPMVPAGKALDDFILWDAEVEKQQNDLRKERTGGKY
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 chain6des 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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PDB6des Commercial AHAS-inhibiting herbicides are promising drug leads for the treatment of human fungal pathogenic infections.
Resolution2.402 Å
Binding residue
(original residue number in PDB)		V493 G494 Q495 H496 G519 M521 G545 D546 A547 S548 N573 E575 Q576 G577 M578 V579
Binding residue
(residue number reindexed from 1)		V408 G409 Q410 H411 G434 M436 G460 D461 A462 S463 N488 E490 Q491 G492 M493 V494
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:6des, PDBe:6des, PDBj:6des
PDBsum6des
PubMed30249642
UniProtA0A1D8PJF9

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