Structure of PDB 5wdg Chain B Binding Site BS04

Receptor Information
>5wdg Chain B (length=554) Species: 573 (Klebsiella pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PRGSHMDKQYPVRQWAHGADLVVSQLEAQGVRQVFGIPGAKIDKVFDSLL
DSSIRIIPVRHEANAAFMAAAVGRITGKAGVALVTSGPGCSNLITGMATA
NSEGDPVVALGGAVKRADKAKQVHQSMDTVAMFSPVTKYAIEVTAPDALA
EVVSNAFRAAEQGRPGSAFVSLPQDVVDGPVSGKVLPASGAPQMGAAPDD
AIDQVAKLIAQAKNPIFLLGLMASQPENSKALRRLLETSHIPVTSTYQAA
GAVNQDNFSRFAGRVGLFNNQAGDRLLQLADLVICIGYSPVEYEPAMWNS
GNATLVHIDVLPAYEERNYTPDVELVGDIAGTLNKLAQNIDHRLVLSPQA
AEILRDRQHQRRGAQLNQFALHPLRIVRAMQDIVNSDVTLTVDMGSFHIW
IARYLYSFRARQVMISNGQQTMGVALPWAIGAWLVNPERKVVSVSGDGGF
LQSSMELETAVRLKANVLHLIWVDNGYNMVAIQEEKKYQRLSGVEFGPMD
FKAYAESFGAKGFAVESAEALEPTLRAAMDVDGPAVVAIPVDYRDNPLLM
GQLH
Ligand information
Ligand IDA4Y
InChIInChI=1S/C17H28N4O11P2S/c1-9-12(5-6-31-34(29,30)32-33(26,27)28)35-17(16(4,25)15(3,24)14(22)23)20-13-11(8-21(9)17)7-18-10(2)19-13/h7,9,12,24-25H,5-6,8H2,1-4H3,(H,22,23)(H,29,30)(H,18,19,20)(H2,26,27,28)/t9-,12+,15+,16-,17-/m0/s1
InChIKeyAMCOUTJLRZHMEE-PLEBXABZSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C(CC3C(N2Cc1cnc(C)nc1NC2(C(O)(C(O)(C(O)=O)C)C)S3)C)OP(O)(=O)OP(O)(O)=O
OpenEye OEToolkits 2.0.6Cc1ncc2c(n1)NC3(N(C2)C(C(S3)CCOP(=O)(O)OP(=O)(O)O)C)C(C)(C(C)(C(=O)O)O)O
CACTVS 3.385C[CH]1[CH](CCO[P](O)(=O)O[P](O)(O)=O)S[C]2(Nc3nc(C)ncc3CN12)[C](C)(O)[C](C)(O)C(O)=O
OpenEye OEToolkits 2.0.6Cc1ncc2c(n1)N[C@]3(N(C2)[C@H]([C@H](S3)CCOP(=O)(O)OP(=O)(O)O)C)[C@](C)([C@@](C)(C(=O)O)O)O
CACTVS 3.385C[C@H]1[C@@H](CCO[P](O)(=O)O[P](O)(O)=O)S[C@]2(Nc3nc(C)ncc3CN12)[C@@](C)(O)[C@](C)(O)C(O)=O
FormulaC17 H28 N4 O11 P2 S
Name(2S,3S)-2,3-dihydroxy-3-[(7S,8R,9aS)-8-(2-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-2,7-dimethyl-5,7,8,10-tetrahydro-9aH-pyrimido[4,5-d][1,3]thiazolo[3,2-a]pyrimidin-9a-yl]-2-methylbutanoic acid
ChEMBL
DrugBank
ZINC
PDB chain5wdg Chain B Residue 605 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5wdg Acetolactate Synthase from Klebsiella pneumoniae in Complex with Mechanism-Based Inhibitor
Resolution2.12 Å
Binding residue
(original residue number in PDB)		M394 S396 F397 Q420 M422 G448 G449 D474 G476 Y477 N478 M479 V480 Y543
Binding residue
(residue number reindexed from 1)		M394 S396 F397 Q420 M422 G448 G449 D474 G476 Y477 N478 M479 V480 Y543
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
View graph for
Cellular Component
External links
PDB RCSB:5wdg, PDBe:5wdg, PDBj:5wdg
PDBsum5wdg
PubMed
UniProtP27696|ILVB_KLEPN Acetolactate synthase, catabolic (Gene Name=budB)

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