Structure of PDB 2woq Chain A Binding Site BS01

Receptor Information
>2woq Chain A (length=328) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ANRAYPYTRLRRNRRDDFSRRLVRENVLTVDDLILPVFVLDGVNQRESIP
SMPGVERLSIDQLLIEAEEWVALGIPALALFPVTPVEKKSLDAAEAYNPE
GIAQRATRALRERFPELGIITDVALDPFTTHGQDGILDDDGYVLNDVSID
VLVRQALSHAEAGAQVVAPSDMMDGRIGAIREALESAGHTNVRIMAYSAK
YASAYYGPFRDAVGSASNLGKGNKATYQMDPANSDEALHEVAADLAEGAD
MVMVKPGMPYLDIVRRVKDEFRAPTFVYQVSGEYAMHMGAIQNGWLAESV
ILESLTAFKRAGADGILTYFAKQAAEQL
Ligand information
Ligand IDAYC
InChIInChI=1S/C8H13NO4/c1-5(9-6(2)10)7(11)3-4-8(12)13/h5H,3-4H2,1-2H3,(H,9,10)(H,12,13)/t5-/m1/s1
InChIKeyQSRUAKBTZTXXLM-RXMQYKEDSA-N
SMILES
SoftwareSMILES
CACTVS 3.352C[CH](NC(C)=O)C(=O)CCC(O)=O
OpenEye OEToolkits 1.6.1CC(C(=O)CCC(=O)O)NC(=O)C
CACTVS 3.352C[C@@H](NC(C)=O)C(=O)CCC(O)=O
ACDLabs 10.04O=C(C(NC(=O)C)C)CCC(=O)O
OpenEye OEToolkits 1.6.1C[C@H](C(=O)CCC(=O)O)NC(=O)C
FormulaC8 H13 N O4
NameALAREMYCIN 2;
(5R)-5-ACETAMIDO-4-OXO-HEXANOIC ACID
ChEMBLCHEMBL1231117
DrugBank
ZINCZINC000058626709
PDB chain2woq Chain A Residue 1333 [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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PDB2woq Structure of the heme biosynthetic Pseudomonas aeruginosa porphobilinogen synthase in complex with the antibiotic alaremycin.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		D131 S175 Y202 K205 Y211 F214 K260 Y283 V285 S286 Y324
Binding residue
(residue number reindexed from 1)		D126 S170 Y197 K200 Y206 F209 K255 Y278 V280 S281 Y319
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=2.88,Ki=1.33mM
Enzymatic activity
Catalytic site (original residue number in PDB) K205 K260
Catalytic site (residue number reindexed from 1) K200 K255
Enzyme Commision number 4.2.1.24: porphobilinogen synthase.
Gene Ontology
Molecular Function
GO:0004655 porphobilinogen synthase activity
GO:0008270 zinc ion binding
GO:0016829 lyase activity
GO:0046872 metal ion binding
Biological Process
GO:0006779 porphyrin-containing compound biosynthetic 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:2woq, PDBe:2woq, PDBj:2woq
PDBsum2woq
PubMed19822707
UniProtQ59643|HEM2_PSEAE Delta-aminolevulinic acid dehydratase (Gene Name=hemB)

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