Structure of PDB 1qiq Chain A Binding Site BS01

Receptor Information
>1qiq Chain A (length=328) Species: 227321 (Aspergillus nidulans FGSC A4) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VSKANVPKIDVSPLFGDDQAAKMRVAQQIDAASRDTGFFYAVNHGINVQR
LSQKTKEFHMSITPEEKWDLAIRAYNKEHQDQVRAGYYLSIPGKKAVESF
CYLNPNFTPDHPRIQAKTPTHEVNVWPDETKHPGFQDFAEQYYWDVFGLS
SALLKGYALALGKEENFFARHFKPDDTLASVVLIRYPYLDPYPEAAIKTA
ADGTKLSFEWHEDVSLITVLYQSNVQNLQVETAAGYQDIEADDTGYLINC
GSYMAHLTNNYYKAPIHRVKWVNAERQSLPFFVNLGYDSVIDPFDPREPN
GKSDREPLSYGDYLQNGLVSLINKNGQT
Ligand information
Ligand IDACC
InChIInChI=1S/C13H23N3O6S2/c1-24-6-9(13(21)22)16-11(18)8(5-23)15-10(17)4-2-3-7(14)12(19)20/h7-9,23H,2-6,14H2,1H3,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/p+1/t7-,8-,9+/m0/s1
InChIKeyFTCBRKCNMSXWJP-XHNCKOQMSA-O
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)C(NC(=O)C(NC(=O)CCCC(C(=O)O)[NH3+])CS)CSC
OpenEye OEToolkits 1.5.0CSCC(C(=O)O)NC(=O)C(CS)NC(=O)CCCC(C(=O)O)[NH3+]
CACTVS 3.341CSC[CH](NC(=O)[CH](CS)NC(=O)CCC[CH]([NH3+])C(O)=O)C(O)=O
CACTVS 3.341CSC[C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H]([NH3+])C(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0CSC[C@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)CCC[C@@H](C(=O)O)[NH3+]
FormulaC13 H24 N3 O6 S2
NameN-[N-[2-AMINO-6-OXO-HEXANOIC ACID-6-YL]CYSTEINYL]-S-METHYLCYSTEINE
ChEMBL
DrugBank
ZINC
PDB chain1qiq Chain A Residue 332 [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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PDB1qiq The Reaction Cycle of Isopenicillin N Synthase Observed by X-Ray Diffraction.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		R87 C104 S183 I187 Y189 H214 D216 S281 F285
Binding residue
(residue number reindexed from 1)		R84 C101 S180 I184 Y186 H211 D213 S278 F282
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) L186 F211 H214 D216 H270
Catalytic site (residue number reindexed from 1) L183 F208 H211 D213 H267
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

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1qiq, PDBe:1qiq, PDBj:1qiq
PDBsum1qiq
PubMed10537113
UniProtP05326|IPNA_EMENI Isopenicillin N synthase (Gene Name=ipnA)

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