Structure of PDB 7en1 Chain A Binding Site BS03

Receptor Information
>7en1 Chain A (length=1320) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QDRDQPFELSSVQQAYWLGRGAGEVLGNVSCHAFLEFRTRDVDPQRLAAA
AECVRQRHPMLRARFLDGRQQILPTPPLSCFDLQDWRTLQVDEAERDWQA
LRDWRAHECLAVERGQVFLLGLVRMPGGEDRLWLSLDLLAADVESLRLLL
AELGVAYLAPERLAEPPALHFADYLAHRAAQRAEAAARARDYWLERLPRL
PDAPALPLACAPESIRQPRTRRLAFQLSAGESRRLERLAAQHGVTLSSVF
GCAFALVLARWSESAEFLLNVPLFDRHADDPRIGEVIADFTTLLLLECRM
QAGVSFAEAVKSFQRNLHGAIDHAAFPALEVLREARRQGQPRSAPVVFAS
NLGEEGFVPAAFRDAFGDLHDMLSQTPQVWLDHQLYRVGDGILLAWDSVV
GLFPEGLPETMFEAYVGLLQRLCDSAWGQPADLPLPWAQQARRALLNGQP
ACATARTLHRDFFLRAAEAPDADALLYRDQRVTRGELAERALRIAGGLRE
AGVRPGDAVEVSLPRGPQQVAAVFGVLAAGACYVPLDIDQPPARRRLIEE
AAGVCLAITEEDDPQALPPRLDVQRLLRGPALAAPVPLAPQASAYVIYTS
GSTGVPKGVEVSHAAAINTIDALLDLLRVNASDRLLAVSALDFDLSVFDL
FGGLGAGASLVLPAQEQARDAAAWAEAIQRHAVSLWNSAPALLEMALSLP
ASQADYRSLRAVLLSGDWVALDLPGRLRPRCAEGCRLHVLGGATEAGIWS
NLQSVDTVPPHWRSIPYGRPLPGQAYRVVDTHGRDVPDLVVGELWIGGAS
LARGYRNDPELSARRFVHDAQGRWYRTGDRGRYWGDGTLEFLGRVDQQVK
VRGQRIELGEVEAALCAQAGVESACAAVLGGGVASLGAVLVPRLAPRAEG
SMDLPAAQPFAGLAEAEAVLTREILGALLEAPLELDDGLRRRWLDWLADS
AASALPSLDEALRRLGWQAAGLTAMGNALRGLLAGEQAPAALLLDPWLAP
QAVAARLPDGREALARLLEALPTPAAGERLRVAVLDTRAGLWLDQGMASL
LRPGLELTLFERSRVLLDAAATRLPERIVVQALDDGLLPAEHLGRYDRVI
SFAALHAYEASREGLALAAALLRPQGRLLLVDLLCESPLALLGAALLDDR
PLRLAELPSLLADLAAAGLAPRCLWRSERIALVEALAPGLGLDAAALQAG
LEQRLPQAMRPERLWCLPSLPLNGNGKVDRRRLAESMTRALGAEEPLEAH
EQALAECWEAVLKRPVRRREASFFSLGGDSLLATRLLAGIRERFGVRLGM
ADFYRQPTLAGLARHLQVQT
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 chain7en1 Chain A Residue 1504 [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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PDB7en1 Catalytic trajectory of a dimeric nonribosomal peptide synthetase subunit with an inserted epimerase domain.
Resolution3.47 Å
Binding residue
(original residue number in PDB)		G814 D815 W816 L838 G839 G840 Y865 D927 F939 R942 K1325
Binding residue
(residue number reindexed from 1)		G716 D717 W718 L740 G741 G742 Y767 D829 F841 R844 K1227
Annotation score5
Enzymatic activity
Enzyme Commision number 6.2.1.69: L-cysteine--[L-cysteinyl-carrier protein] ligase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0016874 ligase activity
GO:0031177 phosphopantetheine binding
GO:0047527 2,3-dihydroxybenzoate-serine ligase activity
Biological Process
GO:0009239 enterobactin biosynthetic process
GO:0017000 antibiotic biosynthetic process
GO:0043041 amino acid activation for nonribosomal peptide biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0009366 enterobactin synthetase complex

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7en1, PDBe:7en1, PDBj:7en1
PDBsum7en1
PubMed35105906
UniProtG3XCV2|PCHE_PSEAE Pyochelin synthase PchE (Gene Name=pchE)

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