Structure of PDB 2r0g Chain B Binding Site BS01

Receptor Information
>2r0g Chain B (length=518) Species: 68170 (Lentzea aerocolonigenes) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APIETDVLILGGGPVGMALALDLAHRQVGHLVVEQTDGTITHPRVGTIGP
RSMELFRRWGVAKQIRTAGWPGDHPLDAAWVTRVGGHEVYRIPLGTADTR
ATPEHTPEPDAICPQHWLAPLLAEAVGERLRTRSRLDSFEQRDDHVRATI
TDLRTGATRAVHARYLVACDGASSPTRKALGIDAPPRHRTQVFRNILFRA
PELRSLLGERAALFFFLMLSSSLRFPLRALDGRGLYRLTVGVDTMDSFEL
VRRAVAFDTEIEVLSDSEWHLTHRVADSFSAGRVFLTGDAAHTLSPSGGF
GMNTGIGSAADLGWKLAATLRGWAGPGLLATYEEERRPVAITSLEEANVN
LRRTMDRELPPGLHDDGPRGERIRAAVAEKLERSGARREFDAPGIHFGHT
YRSSIVCGEPATGGWRPSARPGARAPHAWLTPTTSTLDLFGRGFVLLSFG
TTDGVEAVTRAFADRHVPLETVTCHAPEIHALYERAHVLVRPDGHVAWRG
DHLPAELGGLVDKVRGAA
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 chain2r0g Chain B Residue 1356 [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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PDB2r0g Crystallographic trapping in the rebeccamycin biosynthetic enzyme RebC
Resolution2.37 Å
Binding residue
(original residue number in PDB)		L12 P16 V17 E36 Q37 R46 V47 G48 T49 L138 D172 G173 W276 G295 D296 G308 M309 N310
Binding residue
(residue number reindexed from 1)		L10 P14 V15 E34 Q35 R44 V45 G46 T47 L136 D170 G171 W269 G288 D289 G301 M302 N303
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) G48 L229 T241 P303
Catalytic site (residue number reindexed from 1) G46 L227 T239 P296
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:2r0g, PDBe:2r0g, PDBj:2r0g
PDBsum2r0g
PubMed17873060
UniProtQ8KI25

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