Structure of PDB 7pce Chain A Binding Site BS01

Receptor Information
>7pce Chain A (length=325) Species: 271848 (Burkholderia thailandensis E264) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLIYQDEHASLQPLEGRTVAVIGYGIQGRAFAANLRDSGVAVRVGNIDDR
YFELARAEGHRVTNIAEAVAHADIVLLLIPDEAHGAVFDVDIAPNLRDGA
LLCVAHGHSLVQGDVRPLPGRDLAMLAPRMYGDPIRRYYLAGQGAPAYFD
IVADHTGRARDRVLAIARAVGFTRAGVMALGYRQETFLDLFQEQFLAPAL
VDLVETGFQVLVERGFNPKAALLEVYGSGEMGKMMLDGADIGLDEVVALQ
GSPTCQVGYHRWRGRTLPTAVRELAARVLDQIEGGDFSAYLKEQASNDYA
SLDDARRAALKRPLNVAHAQVRAAF
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain7pce Chain A Residue 801 [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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PDB7pce Pathogenic bacteria remodel central metabolic enzyme to build a cyclopropanol warhead.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		N48 I49 D51 Y53 I81 A85 Y133
Binding residue
(residue number reindexed from 1)		N46 I47 D49 Y51 I79 A83 Y131
Annotation score3
Enzymatic activity
Enzyme Commision number 1.1.1.86: ketol-acid reductoisomerase (NADP(+)).
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004455 ketol-acid reductoisomerase activity
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
Biological Process
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7pce, PDBe:7pce, PDBj:7pce
PDBsum7pce
PubMed35906404
UniProtQ2T3G7

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