Structure of PDB 3hpf Chain B Binding Site BS03

Receptor Information
>3hpf Chain B (length=387) Species: 221109 (Oceanobacillus iheyensis HTE831) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKITDLELHAVGIPRHTGFVNKHVIVKIHTDEGLTGIGEMSDFSHLPLYS
VDLHDLKQGLLSILLGQNPFDLMKINKELTDNFPETMYYFEKGSFIRNGI
DNALHDLCAKYLDISVSDFLGGRVKEKIKVCYPIFRHRFSEEVESNLDVV
RQKLEQGFDVFRLYVGKNLDADEEFLSRVKEEFGSRVRIKSYDFSHLLNW
KDAHRAIKRLTKYDLGLEMIESPAPRNDFDGLYQLRLKTDYPISEHVWSF
KQQQEMIKKDAIDIFNISPVFIGGLTSAKKAAYAAEVASKDVVLGTTQEL
SVGTAAMAHLGCSLTNINHTSDPTGPELYVGDVVKNRVTYKDGYLYAPDR
SVKGLGIELDESLLAKYQVPDLSWDNVTVHQLQDRTA
Ligand information
Ligand IDMG
InChIInChI=1S/Mg/q+2
InChIKeyJLVVSXFLKOJNIY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Mg+2]
CACTVS 3.341[Mg++]
FormulaMg
NameMAGNESIUM ION
ChEMBL
DrugBankDB01378
ZINC
PDB chain3hpf Chain B Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3hpf Computation-facilitated assignment of the function in the enolase superfamily: a regiochemically distinct galactarate dehydratase from Oceanobacillus iheyensis .
Resolution1.8 Å
Binding residue
(original residue number in PDB)		D42 H45 T297
Binding residue
(residue number reindexed from 1)		D42 H45 T297
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D42 H45 F90 P133 R162 Y164 Y192 D193 F194 M219 E221 S244 E245 H246 S268 G295 T296 T297 S321 D322
Catalytic site (residue number reindexed from 1) D42 H45 F90 P133 R162 Y164 Y192 D193 F194 M219 E221 S244 E245 H246 S268 G295 T296 T297 S321 D322
Enzyme Commision number 4.2.1.158: galactarate dehydratase (D-threo-forming).
Gene Ontology
Molecular Function
GO:0016829 lyase activity
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:3hpf, PDBe:3hpf, PDBj:3hpf
PDBsum3hpf
PubMed19883118
UniProtQ8EMJ9|GALRD_OCEIH Galactarate dehydratase (D-threo-forming) (Gene Name=OB2843)

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