Structure of PDB 4bjy Chain A Binding Site BS02

Receptor Information
>4bjy Chain A (length=393) Species: 101510 (Rhodococcus jostii RHA1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NLQDARIIIAGGGIGGAANALALAQKGANVTLFERASEFGEVGAGLQVGP
HGARILDSWGVLDDVLSRAFLPKNIVFRDAITAEVLTKIDLGSEFRGRYG
GPYFVTHRSDLHATLVDAARAAGAELHTGVTVTDVITEGDKAIVSTDDGR
THEADIALGMDGLKSRLREKISGDEPVSSGYAAYRGTTPYRDVEEDIEDV
VGYIGPRCHFIQYPLRGGEMLNQVAVFESPGFKNGIENWGGPEELEQAYA
HCHENVRRGIDYLWKDRWWPMYDREPIENWVDGRMILLGDAAHPPLQYLA
SGAVMAIEDAKCLADYAAEDFSTGGNSAWPQILKEVNTERAPRCNRILTT
GRMWGELWHLDGTARIARNELFRTRDTSSYKYTDWLWGYSSDR
Ligand information
Ligand IDP3A
InChIInChI=1S/C41H80O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-40(45)51-35-39(56-41(46)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-55-58(49,50)54-34-38(44)33-53-57(47,48)52-32-37(43)31-42/h14,16,37-39,42-44H,3-13,15,17-36H2,1-2H3,(H,47,48)(H,49,50)/p-2/b16-14-/t37-,38+,39+/m0/s1
InChIKeyLXWNXFZWWXODAH-XOLIOQKMSA-L
SMILES
SoftwareSMILES
CACTVS 3.385CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P]([O-])(=O)OC[C@H](O)CO[P]([O-])(=O)OC[C@@H](O)CO)OC(=O)CCCCCCC\C=C/CCCCCC
OpenEye OEToolkits 1.7.5CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](COP(=O)([O-])OC[C@H](CO)O)O)OC(=O)CCCCCCC/C=C\CCCCCC
CACTVS 3.385CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P]([O-])(=O)OC[CH](O)CO[P]([O-])(=O)OC[CH](O)CO)OC(=O)CCCCCCCC=CCCCCCC
OpenEye OEToolkits 1.7.5CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(COP(=O)([O-])OCC(CO)O)O)OC(=O)CCCCCCCC=CCCCCCC
ACDLabs 10.04O=C(OC(COP([O-])(=O)OCC(O)COP([O-])(=O)OCC(O)CO)COC(=O)CCCCCCCCCCCCCCC)CCCCCCC\C=C/CCCCCC
FormulaC41 H78 O15 P2
NamePHOSPHATIDYLGLYCEROL-PHOSPHOGLYCEROL
ChEMBL
DrugBank
ZINC
PDB chain4bjy Chain A Residue 600 [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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PDB4bjy Crystal Structure of 3-Hydroxybenzoate 6-Hydroxylase Uncovers Lipid-Assisted Flavoprotein Strategy for Regioselective Aromatic Hydroxylation
Resolution1.52 Å
Binding residue
(original residue number in PDB)		I91 W358 F376 K385 Y386 W389
Binding residue
(residue number reindexed from 1)		I89 W354 F372 K381 Y382 W385
Annotation score1
Enzymatic activity
Enzyme Commision number 1.14.13.1: salicylate 1-monooxygenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004497 monooxygenase activity
GO:0018658 salicylate 1-monooxygenase activity
GO:0071949 FAD binding

View graph for
Molecular Function
External links
PDB RCSB:4bjy, PDBe:4bjy, PDBj:4bjy
PDBsum4bjy
PubMed23864660
UniProtQ0SFK6

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