Structure of PDB 4bk2 Chain A Binding Site BS02

Receptor Information
>4bk2 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
HCHENVRRGIDYLWKDRWWPMYDREPIENWVDGRMILLGDAAHPPLEYLA
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 chain4bk2 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4bk2 Crystal Structure of 3-Hydroxybenzoate 6-Hydroxylase Uncovers Lipid-Assisted Flavoprotein Strategy for Regioselective Aromatic Hydroxylation
Resolution2.47 Å
Binding residue
(original residue number in PDB)		I91 W358 F376 K385 Y386
Binding residue
(residue number reindexed from 1)		I89 W354 F372 K381 Y382
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:4bk2, PDBe:4bk2, PDBj:4bk2
PDBsum4bk2
PubMed23864660
UniProtQ0SFK6

[Back to BioLiP]