Structure of PDB 7emy Chain B Binding Site BS03

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 IDAMP
InChIInChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyUDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
ACDLabs 12.01O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
FormulaC10 H14 N5 O7 P
NameADENOSINE MONOPHOSPHATE
ChEMBLCHEMBL752
DrugBankDB00131
ZINCZINC000003860156
PDB chain7emy Chain B Residue 1504 [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)		G814 D815 W816 L838 G839 G840 A841 T842 Y865 D927 F939 Q946 K948 R953
Binding residue
(residue number reindexed from 1)		G808 D809 W810 L832 G833 G834 A835 T836 Y859 D921 F933 Q940 K942 R947
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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