Structure of PDB 5ja1 Chain A Binding Site BS01

Receptor Information
>5ja1 Chain A (length=1231) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SELPSAWSVAHYVELTGEVDSPLLARAVVAGLAQADTLRMRFTVWQWVDD
ALTFELPEIIDLRTNIDPHGTAQALMQADLQQDLRVDSGKPLVFHQLIQV
ADNRWYWYQRYHHLLVDGFSFPAITRQIANIYCTWLRGEPTPASPFTPFA
DVVEEYQQYRESEAWQRDAAFWAEQRRQLPPPASLSPAPLPGRSASADIL
RLKLEFTDGEFRQLATQLSGVQRTDLALALAALWLGRLCNRMDYAAGFIF
MRRLGSAALTATGPVLNVLPLGIHIAAQETLPELATRLAAQLKKMRRHQR
YDAEQIVRDSAGDEPLFGPVLNIKVFDYQLDIPDVQAQTHTLATGPVNDL
ELALFPDVHGDLSIEILANKQRYDEPTLIQHAERLKMLIAQFAADPALLC
GDVDIMLPGEYAQLAQLNATQVEIPETTLSALVAEQAAKTPDAPALADAR
YLFSYREMREQVVALANLLRERGVKPGDSVAVALPRSVFLTLALHAIVEA
GAAWLPLDTGYPDDRLKMMLEDARPSLLITTDDQLPRFSDVPNLTSLCYN
APLTPQGSAPLQLSQPHHTAYIIFTSGSTGRPKGVMVGQTAIVNRLLWMQ
NHYPLTGEDVVAQKTPCSFDVSVWEFFWPFIAGAKLVMAEPEAHRDPLAM
QQFFAEYGVTTTHFVPSMLAAFVASLTPQTARQSCATLKQVFCSGEALPA
DLCREWQQLTGAPLHNLYGPTEAAVDVSWYPAFGEELAQVRGSSVPIGYP
VWNTGLRILDAMMHPVPPGVAGDLYLTGIQLAQGYLGRPDLTASRFIADP
FAPGERMYRTGDVARWLDNGAVEYLGRSDDQLKIRGQRIELGEIDRVMQA
LPDVEQAVTHACVINQAAATGGDARQLVGYLVSQSGLPLDTSALQAQLRE
TLPPHMVPVVLLQLPQLPLSANGKLDRKALPLPELRAPKAGSETIIAAAF
SSLLGCDVQDADADFFALGGHSLLAMKLAAQLSRQVARQVTPGQVMVAST
VAKLATIMGFETILPLREGNGPTLFCFHPASGFAWQFSVLSRYLDPQWSI
IGIQSPRPNGPMQTAANLDEVCEAHLATLLEQQPHGPYYLLGYSLGGTLA
QGIAARLRARGEQVAFLGLLDTWPPETLDPEVLAEINREREAFLAAQQGS
TELFTTIEGNYADAVRLLTTAHSVPFDGKATLFVAERTSPERAWSPWIAE
LDIYRQDCAHVDIISPGTFEKIGPIIRATLN
Ligand information
Ligand ID75C
InChIInChI=1S/C25H44N9O13PS2/c1-25(2,10-46-48(41,42)43)20(39)23(40)29-4-3-16(36)28-5-6-49-15(13(26)8-35)9-50(44,45)33-7-14-18(37)19(38)24(47-14)34-12-32-17-21(27)30-11-31-22(17)34/h11-15,18-20,24,33,35,37-39H,3-10,26H2,1-2H3,(H,28,36)(H,29,40)(H2,27,30,31)(H2,41,42,43)/t13-,14+,15-,18+,19+,20-,24+/m0/s1
InChIKeyISNNGRBZFMWGAL-DROAMXOMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.5CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(CS(=O)(=O)NCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)C(CO)N)O
CACTVS 3.385CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS[C@@H](C[S](=O)(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)[C@@H](N)CO
ACDLabs 12.01O=P(O)(O)OCC(C(C(NCCC(NCCSC(C(N)CO)CS(NCC3C(O)C(O)C(n2c1ncnc(c1nc2)N)O3)(=O)=O)=O)=O)O)(C)C
OpenEye OEToolkits 2.0.5CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS[C@@H](CS(=O)(=O)NC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)[C@H](CO)N)O
CACTVS 3.385CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCS[CH](C[S](=O)(=O)NC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)[CH](N)CO
FormulaC25 H44 N9 O13 P S2
Name5'-({[(2R,3S)-3-amino-4-hydroxy-2-{[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}butyl]sulfonyl}amino)-5'-deoxyadenosine
ChEMBL
DrugBank
ZINCZINC000584905055
PDB chain5ja1 Chain A Residue 1301 [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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PDB5ja1 Structures of a Nonribosomal Peptide Synthetase Module Bound to MbtH-like Proteins Support a Highly Dynamic Domain Architecture.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		F647 D648 R673 V693 S722 G723 E724 A725 Y746 G747 T749 V753 D754 I775 D840 Y852 K861 R863 G864 Q865 R866 S1006
Binding residue
(residue number reindexed from 1)		F619 D620 R645 V665 S694 G695 E696 A697 Y718 G719 T721 V725 D726 I747 D812 Y824 K833 R835 G836 Q837 R838 S972
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) T603 E750 K861 R866
Catalytic site (residue number reindexed from 1) T575 E722 K833 R838
Enzyme Commision number 6.2.1.72: L-serine--[L-seryl-carrier protein] ligase.
6.3.2.14: enterobactin synthase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0005524 ATP binding
GO:0016740 transferase activity
GO:0016779 nucleotidyltransferase activity
GO:0016874 ligase activity
GO:0031177 phosphopantetheine binding
GO:0047527 2,3-dihydroxybenzoate-serine ligase activity
Biological Process
GO:0009058 biosynthetic process
GO:0009239 enterobactin biosynthetic process
GO:0043041 amino acid activation for nonribosomal peptide biosynthetic process
GO:0044550 secondary metabolite biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0009366 enterobactin synthetase complex

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5ja1, PDBe:5ja1, PDBj:5ja1
PDBsum5ja1
PubMed27597544
UniProtP11454|ENTF_ECOLI Enterobactin synthase component F (Gene Name=entF)

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