Structure of PDB 5d6r Chain B Binding Site BS03

Receptor Information
>5d6r Chain B (length=548) Species: 573 (Klebsiella pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VRQWAHGADLVVSQLEAQGVRQVFGIPGAKIDKVFDSLLDSSIRIIPVRH
EANAAFMAAAVGRITGKAGVALVTSGPGCSNLITGMATANSEGDPVVALG
GAVKRADKAKQVHQSMDTVAMFSPVTKYAIEVTAPDALAEVVSNAFRAAE
QGRPGSAFVSLPQDVVDGPVSGKVLPASPQMGAAPDDAIDQVAKLIAQAK
NPIFLLGLMASQPENSKALRRLLETSHIPVTSTYQAAGAVNQDNFSRFAG
RVGLFNNQAGDRLLQLADLVICIGYSPVEYEPAMWNSGNATLVHIDVLPA
YEERNYTPDVELVGDIAGTLNKLAQNIDHRLVLSPQAAEILRDRQHQREL
LDRRGAQLNQFALHPLRIVRAMQDIVNSDVTLTVDMGSFHIWIARYLYSF
RARQVMISNGQQTMGVALPWAIGAWLVNPERKVVSVSGDGGFLQSSMELE
TAVRLKANVLHLIWVDNGYNMVAIQEEKKYQRLSGVEFGPMDFKAYAESF
GAKGFAVESAEALEPTLRAAMDVDGPAVVAIPVDYRDNPLLMGQLHLS
Ligand information
Ligand IDEN0
InChIInChI=1S/C14H20FN4O11P3S/c1-7-10(3-4-29-33(27,28)30-32(24,25)26)34-14(11(20)12(15)31(21,22)23)19(7)6-9-5-17-8(2)18-13(9)16/h5H,3-4,6H2,1-2H3,(H7-,16,17,18,20,21,22,23,24,25,26,27,28)/p+1
InChIKeyPVRNEYSMVSDDAI-UHFFFAOYSA-O
SMILES
SoftwareSMILES
CACTVS 3.385Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2C(O)=C(F)[P](O)(O)=O)c(N)n1
ACDLabs 12.01Cc2ncc(C[n+]1c(c(sc1/C(O)=C(\F)P(O)(O)=O)CCOP(=O)(O)OP(O)(=O)O)C)c(n2)N
OpenEye OEToolkits 1.9.2Cc1c(sc([n+]1Cc2cnc(nc2N)C)/C(=C(\F)/P(=O)(O)O)/O)CCOP(=O)(O)OP(=O)(O)O
OpenEye OEToolkits 1.9.2Cc1c(sc([n+]1Cc2cnc(nc2N)C)C(=C(F)P(=O)(O)O)O)CCOP(=O)(O)OP(=O)(O)O
CACTVS 3.385Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2\C(O)=C(/F)[P](O)(O)=O)c(N)n1
FormulaC14 H21 F N4 O11 P3 S
Name3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-[(Z)-2-fluoro-1-hydroxy-2-phosphonoethenyl]-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium
ChEMBL
DrugBank
ZINC
PDB chain5d6r Chain B Residue 605 [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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PDB5d6r Acetolactate Synthase from Klebsiella pneumoniae in Complex with Mechanism-Based Inhibitor
Resolution2.276 Å
Binding residue
(original residue number in PDB)		M394 G395 S396 Q420 M422 D447 G448 G476 Y477 N478 M479 Y543
Binding residue
(residue number reindexed from 1)		M386 G387 S388 Q412 M414 D439 G440 G468 Y469 N470 M471 Y535
Annotation score1
Enzymatic activity
Gene Ontology
Molecular Function
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:0009097 isoleucine biosynthetic process
GO:0009099 L-valine biosynthetic process
GO:0019752 carboxylic acid metabolic process
GO:0034077 butanediol metabolic process
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:5d6r, PDBe:5d6r, PDBj:5d6r
PDBsum5d6r
PubMed
UniProtP27696|ILVB_KLEPN Acetolactate synthase, catabolic (Gene Name=budB)

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