Structure of PDB 3dhv Chain A Binding Site BS01

Receptor Information
>3dhv Chain A (length=498) Species: 226900 (Bacillus cereus ATCC 14579) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KLLEQIEKWAAETPDQTAFVWRDAKITYKQLKEDSDALAHWISSEYPDDR
SPIMVYGHMQPEMIINFLGCVKAGHAYIPVDLSIPADRVQRIAENSGAKL
LLSATAVTVTDLPVRIVSEDNLKDIFFTHKGNTPNPEHAVKGDENFYIIY
TSPKGVQITYNCLVSFTKWAVEDFNLQTGQVFLNQAPFSFDLSVMDIYPS
LVTGGTLWAIDKDMIARPKDLFASLEQSDIQVWTSTPSFAEMCLMEASFS
ESMLPNMKTFLFCGEVLPNEVARKLIERFPKATIMNTYGPTEATVAVTGI
HVTEEVLDQYKSLPVGYCKSDCRLLIMKEDGTIAPDGEKGEIVIVGPSVS
VGYLGSPELTEKAFTMIDGERAYKTGDAGYVENGLLFYNGRLDFQIKLHG
YRMELEEIEHHLRACSYVEGAVIVPIKKGEKYDYLLAVVVPGEHSFEKEF
KLTSAIKKELNERLPNYMIPRKFMYQSSIPMTPNGKVDRKKLLSEVTA
Ligand information
Ligand IDDAL
InChIInChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1
InChIKeyQNAYBMKLOCPYGJ-UWTATZPHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C(=O)O)N
CACTVS 3.341C[CH](N)C(O)=O
CACTVS 3.341C[C@@H](N)C(O)=O
ACDLabs 10.04O=C(O)C(N)C
OpenEye OEToolkits 1.5.0C[C@H](C(=O)O)N
FormulaC3 H7 N O2
NameD-ALANINE
ChEMBLCHEMBL66693
DrugBankDB01786
ZINCZINC000004658556
PDB chain3dhv Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3dhv Crystal structure and enantiomer selection by D-alanyl carrier protein ligase DltA from Bacillus cereus.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		F196 D197 C269 G295 V301 K492
Binding residue
(residue number reindexed from 1)		F190 D191 C263 G289 V295 K486
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) T152 F172 T297 E298 K403 R408 K492
Catalytic site (residue number reindexed from 1) T151 F166 T291 E292 K397 R402 K486
Enzyme Commision number 6.2.1.54: D-alanine--[D-alanyl-carrier protein] ligase.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016874 ligase activity
GO:0047473 D-alanine [D-alanyl carrier protein] ligase activity
Biological Process
GO:0070395 lipoteichoic acid biosynthetic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3dhv, PDBe:3dhv, PDBj:3dhv
PDBsum3dhv
PubMed18847223
UniProtQ81G39|DLTA_BACCR D-alanine--D-alanyl carrier protein ligase (Gene Name=dltA)

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