Structure of PDB 3fce Chain A Binding Site BS01

Receptor Information
>3fce Chain A (length=500) Species: 226900 (Bacillus cereus ATCC 14579) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKLLEQIEKWAAETPDQTAFVWRDAKITYKQLKEDSDALAHWISSEYPDD
RSPIMVYGHMQPEMIINFLGCVKAGHAYIPVDLSIPADRVQRIAENSGAK
LLLSATAVTVTDLPVRIVSEDNLKDIFFTHKGNTPNPEHAVKGDENFYII
YTSGPKGVQITYNCLVSFTKWAVEDFNLQTGQVFLNQAPFSFDLSVMDIY
PSLVTGGTLWAIDKDMIARPKDLFASLEQSDIQVWTSTPSFAEMCLMEAS
FSESMLPNMKTFLFCGEVLPNEVARKLIERFPKATIMNTYGPTEATVAVT
GIHVTEEVLDQYKSLPVGYCKSDCRLLIMKEDGTIAPDGEKGEIVIVGPS
VSVGYLGSPELTEKAFTMIDGERAYKTGDAGYVENGLLFYNGRLDFQIKL
HGYRMELEEIEHHLRACSYVEGAVIVPIKKGEKYDYLLAVVVPGEHSFEK
EFKLTSAIKKELNERLPNYMIPRKFMYQSSIPMTPNGKVDRKKLLSEVTA
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain3fce Chain A Residue 711 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3fce Crystal structure of Bacillus cereus D-alanyl carrier protein ligase (DltA) in complex with ATP.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		T152 S153 G270 E271 V272 T293 Y294 G295 T297 D383 Y394 R397 K492
Binding residue
(residue number reindexed from 1)		T152 S153 G266 E267 V268 T289 Y290 G291 T293 D379 Y390 R393 K488
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) T152 F168 T293 E294 K399 R404 K488
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:3fce, PDBe:3fce, PDBj:3fce
PDBsum3fce
PubMed19324056
UniProtQ81G39|DLTA_BACCR D-alanine--D-alanyl carrier protein ligase (Gene Name=dltA)

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