Structure of PDB 5e9h Chain A Binding Site BS01

Receptor Information
>5e9h Chain A (length=518) Species: 229533 (Fusarium graminearum PH-1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
INPDIEDELFQKEVEAVKTWWSDSRWRQTKRPFTAEQIVSKRGYLPIDYA
SNTQAKKLWKILEHRFENRDASYTYGCLEPTMVTQMAKYLDTVYVSGWQS
SSTASASDEPGPDLADYPYTTVPNKVGHLFMAQLFHDRKQRQERLSVPKE
QRANLLNIDYLRPIVADADTGHGGLTAVMKLTKLFIEKGAAGIHIEDQAP
GTKKCGHMAGKVLVPIQEHINRLVAIRAQADIMGSDLLAIARTDAEAATL
LSTNIDPRDHAFILGSTNSTLKPLNDLMIAAEATGKSGAELQRIEDEWLA
KANLSSFDDAVAAAIDAGSFSDKAGIKQEYTSRAKGKSNFEARAVARQLL
GRDIFFDWDAPRTREGYFRLKGGCDCAVNRAIAYAPYCDAIWMESKLPDF
AQAEQFAQGVHAVWPEKKLAYNLSPSFNWKTAMPRDEQETYIRRLAKLGY
CWQFITLAGLHTTALISDQFAKAYSTVGMRAYGELVQEPEMDQKVDVVKH
QKWSGATYVDELQKMVTG
Ligand information
Ligand IDMLI
InChIInChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)/p-2
InChIKeyOFOBLEOULBTSOW-UHFFFAOYSA-L
SMILES
SoftwareSMILES
ACDLabs 10.04
CACTVS 3.341		[O-]C(=O)CC([O-])=O
OpenEye OEToolkits 1.5.0C(C(=O)[O-])C(=O)[O-]
FormulaC3 H2 O4
NameMALONATE ION
ChEMBL
DrugBankDB02201
ZINC
PDB chain5e9h Chain A Residue 602 [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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PDB5e9h Crystal structure and functional analysis of isocitrate lyases from Magnaporthe oryzae and Fusarium graminearum
Resolution2.3 Å
Binding residue
(original residue number in PDB)		W108 C215 H217 S434 S436 T466 L467
Binding residue
(residue number reindexed from 1)		W98 C205 H207 S424 S426 T456 L457
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) Y104 D123 D177 D179 H204 E206 R252 E404 K427 S434 S436
Catalytic site (residue number reindexed from 1) Y94 D113 D167 D169 H194 E196 R242 E394 K417 S424 S426
Enzyme Commision number 4.1.3.1: isocitrate lyase.
4.1.3.30: methylisocitrate lyase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004451 isocitrate lyase activity
GO:0016829 lyase activity
GO:0046421 methylisocitrate lyase activity
GO:0046872 metal ion binding
Biological Process
GO:0006097 glyoxylate cycle
GO:0006099 tricarboxylic acid cycle
GO:0019752 carboxylic acid metabolic process
Cellular Component
GO:0009514 glyoxysome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5e9h, PDBe:5e9h, PDBj:5e9h
PDBsum5e9h
PubMed27016285
UniProtQ4HYR2|ACEA_GIBZE Isocitrate lyase (Gene Name=ICL1)

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