Structure of PDB 1xqk Chain B Binding Site BS01

Receptor Information
>1xqk Chain B (length=380) Species: 1422 (Geobacillus stearothermophilus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NDFHRDTWAEVDLDAIYDNVENLRRLLPDDTHIMAVVKANAYGHGDVQVA
RTALEAGASRLAVAFLDEALALREKGIEAPILVLGASRPADAALAAQQRI
ALTVFRSDWLEEASALYSGPFPIHFHLKMDTGMGRLGVKDEEETKRIVAL
IERHPHFVLEGLYTHFATADEVNTDYFSYQYTRFLHMLEWLPSRPPLVHC
ANSAASLRFPDRTFNMVRFGIAMYGLAPSPGIKPLLPYPLKEAFSLHSRL
VHVKKLQPGEKVSFGATYTAQTEEWIGTIPIGYADGWLRRLQHFHVLVDG
QKAPIVGRICMDQCMIRLPGPLPVGTKVTLIGRQGDEVISIDDVARHLET
INYEVPCTISYRVPRIFFRHKRIMEVRNAI
Ligand information
Ligand IDPMH
InChIInChI=1S/C11H14N3O7P/c1-6-10(15)8(3-13-9-5-20-14-11(9)16)7(2-12-6)4-21-22(17,18)19/h2,5,13,15H,3-4H2,1H3,(H,14,16)(H2,17,18,19)
InChIKeyPXWFNGNWQUPGPJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)OCc1c(c(O)c(nc1)C)CNc2conc2O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)CNc2conc2O)O
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(CNc2conc2O)c1O
FormulaC11 H14 N3 O7 P
Name(5-HYDROXY-4-{[(3-HYDROXYISOXAZOL-4-YL)AMINO]METHYL}-6-METHYLPYRIDIN-3-YL)METHYL DIHYDROGEN PHOSPHATE;
PMP-HYDROXYISOXAZOLE;
PYRIDOXAMINE-5-PHOSPHATE-HYDROXYISOXAZOLE
ChEMBL
DrugBankDB03097
ZINCZINC000002046808
PDB chain1xqk Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1xqk Effect of a Y265F Mutant on the Transamination-Based Cycloserine Inactivation of Alanine Racemase
Resolution1.95 Å
Binding residue
(original residue number in PDB)		F265 M312
Binding residue
(residue number reindexed from 1)		F264 M311
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) K39 R136 H166 R219 F265 C311 D313
Catalytic site (residue number reindexed from 1) K38 R135 H165 R218 F264 C310 D312
Enzyme Commision number 5.1.1.1: alanine racemase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0008784 alanine racemase activity
GO:0016853 isomerase activity
GO:0030170 pyridoxal phosphate binding
Biological Process
GO:0006522 alanine metabolic process
GO:0009252 peptidoglycan biosynthetic process
GO:0030632 D-alanine 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:1xqk, PDBe:1xqk, PDBj:1xqk
PDBsum1xqk
PubMed15807525
UniProtP10724|ALR_GEOSE Alanine racemase (Gene Name=alr)

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