Structure of PDB 3e7w Chain A Binding Site BS01

Receptor Information
>3e7w Chain A (length=508) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKLLHAIQTHAETYPQTDAFRSQGQSLTYQELWEQSDRAAAAIQKRISGE
KKSPILVYGHMEPHMIVSFLGSVKAGHPYIPVDLSIPSERIAKIIESSGA
ELLIHAAGLSIDAVGQQIQTVSAEELLENEGGSVSQDQWVKEHETFYIIY
TSGSTGNPKGVQISAANLQSFTDWICADFPVSGGKIFLNQAPFSFDLSVM
DLYPCLQSGGTLHCVTKDAVNKPKVLFEELKKSGLNVWTSTPSFVQMCLM
DPGFSQDLLPHADTFMFCGEVLPVSVAKALLERFPKAKIFNTYGPTEATV
AVTSVEITNDVISRSESLPVGFAKPDMNIFIMDEEGQPLPEGEKGEIVIA
GPSVSRGYLGEPELTEKAFFSHEGQWAYRTGDAGFIQDGQIFCQGRLDFQ
IKLHGYRMELEEIEFHVRQSQYVRSAVVIPYQPNGTVEYLIAAIVPEEHE
FEKEFQLTSAIKKELAASLPAYMIPRKFIYQDHIQMTANGKIDRKRIGEE
VLVRSHHH
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 chain3e7w Chain A Residue 513 [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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PDB3e7w Crystal structure of DltA. Implications for the reaction mechanism of non-ribosomal peptide synthetase adenylation domains
Resolution2.28 Å
Binding residue
(original residue number in PDB)		G269 E270 V271 T292 Y293 G294 T296 V320 D382 K402 R407
Binding residue
(residue number reindexed from 1)		G269 E270 V271 T292 Y293 G294 T296 V320 D382 K402 R407
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) T151 F171 T296 E297 K402 R407 K491
Catalytic site (residue number reindexed from 1) T151 F171 T296 E297 K402 R407 K491
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:3e7w, PDBe:3e7w, PDBj:3e7w
PDBsum3e7w
PubMed18784082
UniProtP39581|DLTA_BACSU D-alanine--D-alanyl carrier protein ligase (Gene Name=dltA)

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