Structure of PDB 3dhv Chain A Binding Site BS02

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 IDAMP
InChIInChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyUDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
ACDLabs 12.01O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
FormulaC10 H14 N5 O7 P
NameADENOSINE MONOPHOSPHATE
ChEMBLCHEMBL752
DrugBankDB00131
ZINCZINC000003860156
PDB chain3dhv Chain A Residue 711 [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)		G270 E271 V272 T293 Y294 T297 V321 D383 Y394 R397
Binding residue
(residue number reindexed from 1)		G264 E265 V266 T287 Y288 T291 V315 D377 Y388 R391
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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