Structure of PDB 7en2 Chain A Binding Site BS01

Receptor Information
>7en2 Chain A (length=1321) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AQDRDQPFELSSVQQAYWLGRGAGEVLGNVSCHAFLEFRTRDVDPQRLAA
AAECVRQRHPMLRARFLDGRQQILPTPPLSCFDLQDWRTLQVDEAERDWQ
ALRDWRAHECLAVERGQVFLLGLVRMPGGEDRLWLSLDLLAADVESLRLL
LAELGVAYLAPERLAEPPALHFADYLAHRAAQRAEAAARARDYWLERLPR
LPDAPALPLACAPESIRQPRTRRLAFQLSAGESRRLERLAAQHGVTLSSV
FGCAFALVLARWSESAEFLLNVPLFDRHADDPRIGEVIADFTTLLLLECR
MQAGVSFAEAVKSFQRNLHGAIDHAAFPALEVLREARRQGQPRSAPVVFA
SNLGEEGFVPAAFRDAFGDLHDMLSQTPQVWLDHQLYRVGDGILLAWDSV
VGLFPEGLPETMFEAYVGLLQRLCDSAWGQPADLPLPWAQQARRALLNGQ
PACATARTLHRDFFLRAAEAPDADALLYRDQRVTRGELAERALRIAGGLR
EAGVRPGDAVEVSLPRGPQQVAAVFGVLAAGACYVPLDIDQPPARRRLIE
EAAGVCLAITEEDDPQALPPRLDVQRLLRGPALAAPVPLAPQASAYVIYT
SGSTGVPKGVEVSHAAAINTIDALLDLLRVNASDRLLAVSALDFDLSVFD
LFGGLGAGASLVLPAQEQARDAAAWAEAIQRHAVSLWNSAPALLEMALSL
PASQADYRSLRAVLLSGDWVALDLPGRLRPRCAEGCRLHVLGGATEAGIW
SNLQSVDTVPPHWRSIPYGRPLPGQAYRVVDTHGRDVPDLVVGELWIGGA
SLARGYRNDPELSARRFVHDAQGRWYRTGDRGRYWGDGTLEFLGRVDQQV
KVRGQRIELGEVEAALCAQAGVESACAAVLGGGVASLGAVLVPRLAPRAE
GSMDLPAAQPFAGLAEAEAVLTREILGALLEAPLELDDGLRRRWLDWLAD
SAASALPSLDEALRRLGWQAAGLTAMGNALRGLLAGEQAPAALLLDPWLA
PQAVAARLPDGREALARLLEALPTPAAGERLRVAVLDTRAGLWLDQGMAS
LLRPGLELTLFERSRVLLDAAATRLPERIVVQALDDGLLPAEHLGRYDRV
ISFAALHAYEASREGLALAAALLRPQGRLLLVDLLCESPLALLGAALLDD
RPLRLAELPSLLADLAAAGLAPRCLWRSERIALVEALAPGLGLDAAALQA
GLEQRLPQAMRPERLWCLPSLPLNGNGKVDRRRLAESMTRALGAEEPLEA
HEQALAECWEAVLKRPVRRREASFFSLGGDSLLATRLLAGIRERFGVRLG
MADFYRQPTLAGLARHLQVQT
Ligand information
Ligand IDPNS
InChIInChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/t9-/m0/s1
InChIKeyJDMUPRLRUUMCTL-VIFPVBQESA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS
ACDLabs 10.04O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O
OpenEye OEToolkits 1.5.0CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
OpenEye OEToolkits 1.5.0CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O
CACTVS 3.341CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCS
FormulaC11 H23 N2 O7 P S
Name4'-PHOSPHOPANTETHEINE
ChEMBL
DrugBankDB03912
ZINC
PDB chain7en2 Chain A Residue 1501 [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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PDB7en2 Catalytic trajectory of a dimeric nonribosomal peptide synthetase subunit with an inserted epimerase domain.
Resolution3.78 Å
Binding residue
(original residue number in PDB)		Y114 L116 E122 L391 L427 R431 Q476 V477 D1384 S1385
Binding residue
(residue number reindexed from 1)		Y17 L19 E25 L294 L330 R334 Q379 V380 D1280 S1281
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

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7en2, PDBe:7en2, PDBj:7en2
PDBsum7en2
PubMed35105906
UniProtG3XCV2|PCHE_PSEAE Pyochelin synthase PchE (Gene Name=pchE)

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