Structure of PDB 7emy Chain B Binding Site BS04

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 IDCYS
InChIInChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1
InChIKeyXUJNEKJLAYXESH-REOHCLBHSA-N
SMILES
SoftwareSMILES
CACTVS 3.341N[CH](CS)C(O)=O
OpenEye OEToolkits 1.5.0C([C@@H](C(=O)O)N)S
CACTVS 3.341N[C@@H](CS)C(O)=O
ACDLabs 10.04O=C(O)C(N)CS
OpenEye OEToolkits 1.5.0C(C(C(=O)O)N)S
FormulaC3 H7 N O2 S
NameCYSTEINE
ChEMBLCHEMBL863
DrugBankDB00151
ZINCZINC000000895042
PDB chain7emy Chain B Residue 1505 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		F741 D742 L743 G814 G840 T842 I846
Binding residue
(residue number reindexed from 1)		F735 D736 L737 G808 G834 T836 I840
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

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Molecular Function
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Biological Process
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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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