Structure of PDB 4eip Chain A Binding Site BS02

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 IDFAD
InChIInChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKeyVWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C
ACDLabs 10.04O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
FormulaC27 H33 N9 O15 P2
NameFLAVIN-ADENINE DINUCLEOTIDE
ChEMBLCHEMBL1232653
DrugBankDB03147
ZINCZINC000008215434
PDB chain4eip Chain A Residue 602 [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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PDB4eip An Unusual Role for a Mobile Flavin in StaC-like Indolocarbazole Biosynthetic Enzymes.
Resolution2.332 Å
Binding residue
(original residue number in PDB)		L12 G13 V17 D36 A37 V47 R137 D172 G173 D296 G306 G308 M309 N310
Binding residue
(residue number reindexed from 1)		L9 G10 V14 D33 A34 V44 R134 D169 G170 D288 G298 G300 M301 N302
Annotation score4
Binding affinityMOAD: Kd=20uM
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

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

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