Structure of PDB 2nz5 Chain B Binding Site BS03

Receptor Information
>2nz5 Chain B (length=399) Species: 100226 (Streptomyces coelicolor A3(2)) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PPPVRDWPALDLDGPEFDPVLAELMREGPLTRVRLPHGEGWAWLATRYDD
VKAITNDPRFGRAEVTQRQITRLAPHFKPRPGSLAFADQPDHNRLRRAVA
GAFTVGATKRLRPRAQEILDGLVDGILAEGPPADLVERVLEPFPIAVVSE
VMGVPAADRERVHSWTRQIISTSGGAEAAERAKRGLYGWITETVRARAGS
EGGDVYSMLGAAVGRGEVGETEAVGLAGPLQIGGEAVTHNVGQMLYLLLT
RRELMARMRERPGARGTALDELLRWISHRTSVGLARIALEDVEVHGTRIA
AGEPVYVSYLAANRDPDVFPDPDRIDLDRDPNPHLAYGNGHHFCTGAVLA
RMQTELLVDTLLERLPGLRLAVPAEQVAWRRKTMIRGPRTLPCTWHHHH
Ligand information
Ligand ID226
InChIInChI=1S/C10H8O5/c11-4-1-5-9(6(12)2-4)7(13)3-8(14)10(5)15/h1-3,11-15H
InChIKeyIISYZEMBGRNYTH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Oc2c1c(O)cc(O)cc1c(O)c(O)c2
OpenEye OEToolkits 1.5.0c1c(cc(c2c1c(c(cc2O)O)O)O)O
CACTVS 3.341Oc1cc(O)c2c(O)cc(O)c(O)c2c1
FormulaC10 H8 O5
Namenaphthalene-1,2,4,5,7-pentol
ChEMBL
DrugBankDB06915
ZINCZINC000006524423
PDB chain2nz5 Chain B Residue 432 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2nz5 Different binding modes of two flaviolin substrate molecules in cytochrome P450 158A1 (CYP158A1) compared to CYP158A2.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		R92 K195 Y199
Binding residue
(residue number reindexed from 1)		R80 K183 Y187
Annotation score1
Binding affinityMOAD: Kd=10.5uM
Enzymatic activity
Catalytic site (original residue number in PDB) S183 G245 E247 A248 V249 T292 C356 T357 G358 Q365 I397
Catalytic site (residue number reindexed from 1) S171 G233 E235 A236 V237 T280 C344 T345 G346 Q353 I385
Enzyme Commision number 1.14.19.69: biflaviolin synthase.
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0005506 iron ion binding
GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0042440 pigment metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2nz5, PDBe:2nz5, PDBj:2nz5
PDBsum2nz5
PubMed17614370
UniProtQ9KZF5|C1581_STRCO Biflaviolin synthase CYP158A1 (Gene Name=cyp158a1)

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