Structure of PDB 7en1 Chain A Binding Site BS02

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 IDJ9F
InChIInChI=1S/C10H9NO3S/c12-8-4-2-1-3-6(8)9-11-7(5-15-9)10(13)14/h1-4,7,12H,5H2,(H,13,14)/t7-/m1/s1
InChIKeyCECDPVOEINSAQG-SSDOTTSWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(c(c1)C2=NC(CS2)C(=O)O)O
CACTVS 3.385OC(=O)[CH]1CSC(=N1)c2ccccc2O
CACTVS 3.385OC(=O)[C@H]1CSC(=N1)c2ccccc2O
OpenEye OEToolkits 2.0.7c1ccc(c(c1)C2=N[C@H](CS2)C(=O)O)O
FormulaC10 H9 N O3 S
Name(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
ChEMBLCHEMBL276228
DrugBank
ZINCZINC000084428709
PDB chain7en1 Chain A Residue 1502 [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)
Y114 C129 A131 L236 V241 P370 V445 M470 S472 T474 D480
Binding residue
(residue number reindexed from 1)
Y16 C31 A33 L138 V143 P272 V347 M372 S374 T376 D382
Annotation score1
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

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Molecular Function

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Biological Process

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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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