Structure of PDB 7emy Chain B Binding Site BS01

Receptor Information
>7emy Chain B (length=1334) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRTALRDWLTEQLADLLGEPLADVRALADDDDLLGCGLDSIRLMYLQERL
RARGSTLDFAQLAQRPCLGAWLDLLACADRLSAPATVALPTAQDRDQPFE
LSSVQQAYWLGRGAGEVLGNVSCHAFLEFRTRDVDPQRLAAAAECVRQRH
PMLRARFLDGRQQILPTPPLSCFDLQDWRTLQVDEAERDWQALRDWRAHE
CLAVERGQVFLLGLVRMPGGEDRLWLSLDLLAADVESLRLLLAELGVAYL
APERLAEPPALHFADYLAHRAAQRAEAAARARDYWLERLPRLPDAPALPL
ACAPESIRQPRTRRLAFQLSAGESRRLERLAAQHGVTLSSVFGCAFALVL
ARWSESAEFLLNVPLFDRHADDPRIGEVIADFTTLLLLECRMQAGVSFAE
AVKSFQRNLHGAIDHAAFPALEVLREARRQGQPRSAPVVFASNLGEEGFV
PAAFRDAFGDLHDMLSQTPQVWLDHQLYRVGDGILLAWDSVVGLFPEGLP
ETMFEAYVGLLQRLCDSAWGQPADLPLPWAQQARRALLNGQPACATARTL
HRDFFLRAAEAPDADALLYRDQRVTRGELAERALRIAGGLREAGVRPGDA
VEVSLPRGPQQVAAVFGVLAAGACYVPLDIDQPPARRRLIEEAAGVCLAI
TEEDDPQALPPRLDVQRLLRGPALAAPVPLAPQASAYVIYTSGSTGVPKG
VEVSHAAAINTIDALLDLLRVNASDRLLAVSALDFDLSVFDLFGGLGAGA
SLVLPAQEQARDAAAWAEAIQRHAVSLWNSAPALLEMALSLPASQADYRS
LRAVLLSGDWVALDLPGRLRPRCAEGCRLHVLGGATEAGIWSNLQSVDTV
PPHWRSIPYGRPLPGQAYRVVDTHGRDVPDLVVGELWIGGASLARGYRND
PELSARRFVHDAQGRWYRTGDRGRYWGDGTLEFLGRVDQQVKVRGQRIEL
GEVEAALCAQAGVESACAAVLGGGVASLGAVLVPRLAPRAEGSMDLPAAQ
PFAGLAEAEAVLTREILGALLEAPLELDDGLRRRWLDWLADSAASALPSL
DEALRRLGWQAAGLTAMGNALRGLLAGEQAPAALLLDPWLAPQAVAARLP
DGREALARLLEALPTPAAGERLRVAVLDTRAGLWLDQGMASLLRPGLELT
LFERSRVLLDAAATRLPERIVVQALDDGLLPAEHLGRYDRVISFAALHAY
EASREGLALAAALLRPQGRLLLVDLLCESPLALLGAALLDDRPLRLAELP
SLLADLAAAGLAPRCLWRSERIALVEALAPGLGLDAAALQAGLEQRLPQA
MRPERLWCLPSLPLNGNGKVDRRRLAESMTRALG
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 chain7emy Chain B 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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PDB7emy Catalytic trajectory of a dimeric nonribosomal peptide synthetase subunit with an inserted epimerase domain.
Resolution2.97 Å
Binding residue
(original residue number in PDB)		S46 I47 D240 V241 T343 S345 S346 V369 P370 S448 N449
Binding residue
(residue number reindexed from 1)		S40 I41 D234 V235 T337 S339 S340 V363 P364 S442 N443
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
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7emy, PDBe:7emy, PDBj:7emy
PDBsum7emy
PubMed35105906
UniProtG3XCV2|PCHE_PSEAE Pyochelin synthase PchE (Gene Name=pchE)

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