Structure of PDB 4bk3 Chain A Binding Site BS02

Receptor Information
>4bk3 Chain A (length=395) Species: 101510 (Rhodococcus jostii RHA1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NLQDARIIIAGGGIGGAANALALAQKGANVTLFERASEFGEVGAGLQVGP
HGARILDSWGVLDDVLSRAFLPKNIVFRDAITAEVLTKIDLGSEFRGRYG
GPFFVTHRSDLHATLVDAARAAGAELHTGVTVTDVITEGDKAIVSTDDGR
THEADIALGMDGLKSRLREKISGDEPVSSGYAAYRGTTPYRDVELDEDIE
DVVGYIGPRCHFIQYPLRGGEMLNQVAVFESPGFKNGIENWGGPEELEQA
YAHCHENVRRGIDYLWKDRWWPMYDREPIENWVDGRMILLGDAAHPPLQY
LASGAVMAIEDAKCLADYAAEDFSTGGNSAWPQILKEVNTERAPRCNRIL
TTGRMWGELWHLDGTARIARNELFRTRDTSSYKYTDWLWGYSSDR
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 chain4bk3 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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PDB4bk3 Crystal Structure of 3-Hydroxybenzoate 6-Hydroxylase Uncovers Lipid-Assisted Flavoprotein Strategy for Regioselective Aromatic Hydroxylation
Resolution1.78 Å
Binding residue
(original residue number in PDB)		W358 L361 K385 Y386
Binding residue
(residue number reindexed from 1)		W356 L359 K383 Y384
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:4bk3, PDBe:4bk3, PDBj:4bk3
PDBsum4bk3
PubMed23864660
UniProtQ0SFK6

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