Structure of PDB 7en1 Chain A Binding Site BS04

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 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 chain7en1 Chain A Residue 1505 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		F741 D742 G840 A841 T842 K1325
Binding residue
(residue number reindexed from 1)		F643 D644 G742 A743 T744 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

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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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