Structure of PDB 1b4e Chain A Binding Site BS03

Receptor Information
>1b4e Chain A (length=323) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TDLSQRPRRLRKSPALRAMFEETTLSLNDLVLPIFVEEEIDDYKAVEAMP
GVMRIPEKHLAREIERIANAGIRSVMTFGISHHTDETGSDAWREDGLVAR
MSRICKQTVPEMIVMSDTCFCEYTSHGHCGVLKEHGVDNDATLENLGKQA
VVAAAAGADFIAPSAAMDGQVQAIRQALDAAGFKDTAIMSYSTKFASSFY
GPFREAAGSALKGDRKSYQMNPMNRREAIRESLLDEAQGADCLMVKPAGA
YLDIVRELRERTELPIGAYQVSGEYAMIKFAALAGAIDEEKVVLESLGSI
KRAGADLIFSYFALDLAEKKILR
Ligand information
Ligand IDSHF
InChIInChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)
InChIKeyJOOXCMJARBKPKM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(=O)CCC(=O)O
CACTVS 3.370CC(=O)CCC(O)=O
ACDLabs 12.01O=C(C)CCC(=O)O
FormulaC5 H8 O3
NameLAEVULINIC ACID;
LEVULINIC ACID
ChEMBLCHEMBL1235931
DrugBankDB02239
ZINCZINC000000586584
PDB chain1b4e Chain A Residue 407 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1b4e X-ray structure of 5-aminolevulinic acid dehydratase from Escherichia coli complexed with the inhibitor levulinic acid at 2.0 A resolution.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		F79 K195 Y201 F204 K247 Y270 V272 S273 Y312
Binding residue
(residue number reindexed from 1)		F78 K194 Y200 F203 K246 Y269 V271 S272 Y311
Annotation score2
Binding affinityBindingDB: Ki=2.200e+6nM
Enzymatic activity
Catalytic site (original residue number in PDB) K195 K247
Catalytic site (residue number reindexed from 1) K194 K246
Enzyme Commision number 4.2.1.24: porphobilinogen synthase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0004655 porphobilinogen synthase activity
GO:0008270 zinc ion binding
GO:0016829 lyase activity
GO:0046872 metal ion binding
Biological Process
GO:0006782 protoporphyrinogen IX biosynthetic process
GO:0006783 heme biosynthetic process
GO:0033014 tetrapyrrole biosynthetic process
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1b4e, PDBe:1b4e, PDBj:1b4e
PDBsum1b4e
PubMed10194344
UniProtP0ACB2|HEM2_ECOLI Delta-aminolevulinic acid dehydratase (Gene Name=hemB)

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