Structure of PDB 8p7p Chain A Binding Site BS01

Receptor Information
>8p7p Chain A (length=330) Species: 227321 (Aspergillus nidulans FGSC A4) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSVSKANVPKIDVSPLFGDDQAAKMRVAQQIDAASRDTGFFYAVNHGINV
QRLSQKTKEFHMSITPEEKWDLAIRAYNKEHQDQVRAGYYLSIPGKKAVE
SFCYLNPNFTPDHPRIQAKTPTHEVNVWPDETKHPGFQDFAEQYYWDVFG
LSSALLKGYALALGKEENFFARHFKPDDTLASVVLIRYPYLDPYPEAAIK
TAADGTKLSFEWHEDVSLITVLYQSNVQNLQVETAAGYQDIEADDTGYLI
NCGSYMAHLTNNYYKAPIHRVKWVNAERQSLPFFVNLGYDSVIDPFDPRE
PNGKSDREPLSYGDYLQNGLVSLINKNGQT
Ligand information
Ligand IDX2R
InChIInChI=1S/C13H25N3O7S2/c1-7(2)12(25(21,22)23)16-11(18)9(6-24)15-10(17)5-3-4-8(14)13(19)20/h7-9,12,24H,3-6,14H2,1-2H3,(H,15,17)(H,16,18)(H,19,20)(H,21,22,23)/t8-,9-,12+/m0/s1
InChIKeySLYPAEUXHCDCFQ-HOTUBEGUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)C(NC(=O)C(CS)NC(=O)CCCC(C(=O)O)N)S(=O)(=O)O
CACTVS 3.385CC(C)[C@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H](N)C(O)=O)[S](O)(=O)=O
CACTVS 3.385CC(C)[CH](NC(=O)[CH](CS)NC(=O)CCC[CH](N)C(O)=O)[S](O)(=O)=O
OpenEye OEToolkits 2.0.7CC(C)[C@H](NC(=O)[C@H](CS)NC(=O)CCC[C@@H](C(=O)O)N)S(=O)(=O)O
FormulaC13 H25 N3 O7 S2
Name(2~{S})-2-azanyl-6-[[(2~{R})-1-[[(1~{R})-2-methyl-1-sulfo-propyl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-6-oxidanylidene-hexanoic acid
ChEMBL
DrugBank
ZINC
PDB chain8p7p Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8p7p Isopenicillin N synthase in complex with Fe and Aad-Val-[(R)-1-amino-2-methylpropane-1-sulfonic acid]
Resolution1.8 Å
Binding residue
(original residue number in PDB)		R87 C104 S183 I187 Y189 F211 H214 D216 V272 F285 L324
Binding residue
(residue number reindexed from 1)		R86 C103 S182 I186 Y188 F210 H213 D215 V271 F284 L323
Annotation score2
Enzymatic activity
Enzyme Commision number 1.21.3.1: isopenicillin-N synthase.
Gene Ontology
Molecular Function
GO:0016216 isopenicillin-N synthase activity
GO:0016491 oxidoreductase activity
GO:0031418 L-ascorbic acid binding
GO:0046872 metal ion binding
Biological 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:8p7p, PDBe:8p7p, PDBj:8p7p
PDBsum8p7p
PubMed
UniProtP05326|IPNA_EMENI Isopenicillin N synthase (Gene Name=ipnA)

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