Structure of PDB 7p3l Chain A Binding Site BS04

Receptor Information
>7p3l Chain A (length=329) Species: 227321 (Aspergillus nidulans FGSC A4) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVSKANVPKIDVSPLFGDDQAAKMRVAQQIDAASRDTGFFYAVNHGINVQ
RLSQKTKEFHMSITPEEKWDLAIRAYNKEHQDQVRAGYYLSIPGKKAVES
FCYLNPNFTPDHPRIQAKTPTHEVNVWPDETKHPGFQDFAEQYYWDVFGL
SSALLKGYALALGKEENFFARHFKPDDTLASVVLIRYPYLDPYPEAAIKT
AADGTKLSFEWHEDVSLITVLYQSNVQNLQVETAAGYQDIEADDTGYLIN
CGSYMAHLTNNYYKAPIHRVKWVNAERQSLPFFVNLGYDSVIDPFDPREP
NGKSDREPLSYGDYLQNGLVSLINKNGQT
Ligand information
Ligand IDKCY
InChIInChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m1/s1
InChIKeyFFFHZYDWPBMWHY-GSVOUGTGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C(CS)[C@H](C(=O)O)N
CACTVS 3.385N[C@H](CCS)C(O)=O
ACDLabs 12.01C(C(N)CCS)(=O)O
CACTVS 3.385N[CH](CCS)C(O)=O
OpenEye OEToolkits 1.7.6C(CS)C(C(=O)O)N
FormulaC4 H9 N O2 S
NameD-homocysteine
ChEMBL
DrugBank
ZINCZINC000000895703
PDB chain7p3l Chain A Residue 409 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7p3l Isopenicillin N synthase in complex with Fe and the substrate analogue AadCyshomoCys
Resolution1.32 Å
Binding residue
(original residue number in PDB)		I187 Y189 H214 H270 S281
Binding residue
(residue number reindexed from 1)		I185 Y187 H212 H268 S279
Annotation score1
Enzymatic activity
Enzyme Commision number 1.21.3.1: isopenicillin-N synthase.
Gene Ontology
Molecular Function
GO:0005506 iron ion binding
GO:0016216 isopenicillin-N synthase activity
GO:0016491 oxidoreductase activity
GO:0031418 L-ascorbic acid binding
GO:0046872 metal ion binding
Biological Process
GO:0009058 biosynthetic process
GO:0017000 antibiotic biosynthetic process
GO:0042318 penicillin biosynthetic process
GO:0044283 small molecule biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7p3l, PDBe:7p3l, PDBj:7p3l
PDBsum7p3l
PubMed
UniProtP05326|IPNA_EMENI Isopenicillin N synthase (Gene Name=ipnA)

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