Structure of PDB 4eip Chain A Binding Site BS01

Receptor Information
>4eip Chain A (length=521) Species: 68170 (Lentzea aerocolonigenes) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PIETDVLILGGGPVGMALALDLAHRQVGHLVVDAGDGTITHPKVSTIGPR
SMELFRRWGVAKQIRTAGWPGDHPLDAAWVTRVGGHEVYRIPLGTADTRA
TPEHTPEPDAICPAHWLAPLLAEAVGERLRTRSRLDSFEQRDDHVRATIT
DLRTGATRAVHARYLVACDGASSPTRKALGIDAPPRHRTQVFRNILFRAP
ELRSLLGERAALVFFLMLSSSLRFPLRSLDGRGLYNLVVGVDDMDSFELV
RRAVAFDTEIEVLSDSEWHLTHRVADSFSAGRVFLTGDAAHTLSPSGGFG
MNTGIGSAADLGWKLAATLRGWAGPGLLATYEEERRPVAITSLEEANVNL
RRTMDRELPPGLHDDGPRGERIRAAVAEKLERSGARREFDAPGIHFGHTY
RSSIVCGEPETEVATGGWRPSARPGARAPHAWLTPTTSTLDLFGRGFVLL
SFGTTDGVEAVTRAFADRHVPLETVTCHAPEIHALYERAHVLVRPDGHVA
WRGDHLPAELGGLVDKVRGAA
Ligand information
Ligand IDK2C
InChIInChI=1S/C20H13N3O/c24-20-17-12(9-21-20)15-10-5-1-3-7-13(10)22-18(15)19-16(17)11-6-2-4-8-14(11)23-19/h1-8,22-23H,9H2,(H,21,24)
InChIKeyMEXUTNIFSHFQRG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O=C1NCc2c1c3c([nH]c4ccccc34)c5[nH]c6ccccc6c25
ACDLabs 10.04O=C5c4c1c6c(nc1c3c(c2ccccc2n3)c4CN5)cccc6
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c3c4c(c5c6ccccc6[nH]c5c3[nH]2)C(=O)NC4
FormulaC20 H13 N3 O
Name6,7,12,13-tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one
ChEMBLCHEMBL16958
DrugBankDB08036
ZINCZINC000002560264
PDB chain4eip Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4eip An Unusual Role for a Mobile Flavin in StaC-like Indolocarbazole Biosynthetic Enzymes.
Resolution2.332 Å
Binding residue
(original residue number in PDB)		F227 P228 R230 P303 S304 G305 E396
Binding residue
(residue number reindexed from 1)		F224 P225 R227 P295 S296 G297 E388
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S48 L229 V241 P303
Catalytic site (residue number reindexed from 1) S45 L226 V238 P295
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004497 monooxygenase activity
GO:0008168 methyltransferase activity
GO:0016491 oxidoreductase activity
GO:0016709 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, NAD(P)H as one donor, and incorporation of one atom of oxygen
GO:0071949 FAD binding
Biological Process
GO:0032259 methylation

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Molecular Function
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Biological Process
External links
PDB RCSB:4eip, PDBe:4eip, PDBj:4eip
PDBsum4eip
PubMed22840773
UniProtQ8KI25

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