Structure of PDB 3mbh Chain D Binding Site BS01

Receptor Information
>3mbh Chain D (length=286) Species: 226186 (Bacteroides thetaiotaomicron VPI-5482) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KVKKIAAVHDLSGMGRVSLTVVIPILSSMGFQVCPLPTAVLSNHTQYPGF
SFLDLTDEMPKIIAEWKKLEVQFDAIYTGYLGSPRQIQIVSDFIKDFRQP
DSLIVADPVLGDNGRLYTNFDMEMVKEMRHLITKADVITPNLTELFYLLD
EPYKADSTDEELKEYLRLLSDKGPQVVIITSVPVHDEPHKTSVYAYNRQG
NRYWKVTCPYLPAHYPGTGDTFTSVITGSLMQGDSLPMALDRATQFILQG
IRATFGYEYDNREGILLEKVLHNLDMPIQMASYELI
Ligand information
Ligand IDPXL
InChIInChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3
InChIKeyRADKZDMFGJYCBB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)CO)C=O)O
ACDLabs 10.04O=Cc1c(cnc(c1O)C)CO
CACTVS 3.341Cc1ncc(CO)c(C=O)c1O
FormulaC8 H9 N O3
Name3-HYDROXY-5-(HYDROXYMETHYL)-2-METHYLISONICOTINALDEHYDE;
PYRIDOXAL
ChEMBLCHEMBL102970
DrugBankDB00147
ZINCZINC000000120249
PDB chain3mbh Chain D Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3mbh Crystal structure of a putative phosphomethylpyrimidine kinase (BT_4458) from BACTEROIDES THETAIOTAOMICRON VPI-5482 at 2.00 A resolution (orthorhombic form with pyridoxal)
Resolution2.0 Å
Binding residue
(original residue number in PDB)		D14 L45 H48 T49 Q50 Y84 Y121 D224
Binding residue
(residue number reindexed from 1)		D10 L41 H44 T45 Q46 Y80 Y117 D220
Annotation score5
Enzymatic activity
Enzyme Commision number 2.7.1.35: pyridoxal kinase.
Gene Ontology
Molecular Function
GO:0008478 pyridoxal kinase activity
GO:0016301 kinase activity
GO:0046872 metal ion binding
Biological Process
GO:0009443 pyridoxal 5'-phosphate salvage
GO:0016310 phosphorylation
GO:0042816 vitamin B6 metabolic process
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Cellular Component
External links
PDB RCSB:3mbh, PDBe:3mbh, PDBj:3mbh
PDBsum3mbh
PubMed
UniProtQ89ZB9

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