Structure of PDB 2r0g Chain B Binding Site BS02

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 ID7CK
InChIInChI=1S/C21H13N3O3/c25-20-16-14-10-6-2-4-8-12(10)23-18(14)17-13(15(16)19(24-20)21(26)27)9-5-1-3-7-11(9)22-17/h1-8,22-25H,(H,26,27)
InChIKeyLTOZELYBRTWMHC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c3c4c(c5c6ccccc6[nH]c5c3[nH]2)c([nH]c4C(=O)O)O
CACTVS 3.341OC(=O)c1[nH]c(O)c2c3c([nH]c4ccccc34)c5[nH]c6ccccc6c5c12
ACDLabs 10.04O=C(O)c5c4c1c6c(nc1c3c(c2ccccc2n3)c4c(O)n5)cccc6
FormulaC21 H13 N3 O3
Name7-carboxy-5-hydroxy-12,13-dihydro-6H-indolo[2,3-a]pyrrolo[3,4-c]carbazole;
7-HYDROXY-12,13-DIHYDRO-6H-INDOLO[2,3-A]PYRROLO[3,4-C]CARBAZOLE-5-CARBOXYLIC ACID
ChEMBL
DrugBankDB07241
ZINCZINC000053682995
PDB chain2r0g Chain B Residue 1357 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2r0g Crystallographic trapping in the rebeccamycin biosynthetic enzyme RebC
Resolution2.37 Å
Binding residue
(original residue number in PDB)		F216 F227 P228 R230 R239 P303 S304 G305 E396 F397
Binding residue
(residue number reindexed from 1)		F214 F225 P226 R228 R237 P296 S297 G298 E389 F390
Annotation score1
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

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Molecular Function
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Biological Process
External links
PDB RCSB:2r0g, PDBe:2r0g, PDBj:2r0g
PDBsum2r0g
PubMed17873060
UniProtQ8KI25

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