Structure of PDB 4bk1 Chain A Binding Site BS03

Receptor Information
>4bk1 Chain A (length=389) 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
THEADIALGMDGLKSRLREKISGDEPVSSGYAAYRGTTPYEDIEDVVGYI
GPRCSFIQYPLRGGEMLNQVAVFESPGFKNGIENWGGPEELEQAYAHCHE
NVRRGIDYLWKDRWWPMYDREPIENWVDGRMILLGDAAHPPLQYLASGAV
MAIEDAKCLADYAAEDFSTGGNSAWPQILKEVNTERAPRCNRILTTGRMW
GELWHLDGTARIARNELFRTRDTSSYKYTDWLWGYSSDR
Ligand information
Ligand ID3HB
InChIInChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)
InChIKeyIJFXRHURBJZNAO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)c1cc(O)ccc1
OpenEye OEToolkits 1.7.2c1cc(cc(c1)O)C(=O)O
CACTVS 3.370OC(=O)c1cccc(O)c1
FormulaC7 H6 O3
Name3-HYDROXYBENZOIC ACID
ChEMBLCHEMBL65369
DrugBank
ZINCZINC000000388754
PDB chain4bk1 Chain A Residue 1400 [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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PDB4bk1 Crystal Structure of 3-Hydroxybenzoate 6-Hydroxylase Uncovers Lipid-Assisted Flavoprotein Strategy for Regioselective Aromatic Hydroxylation
Resolution1.73 Å
Binding residue
(original residue number in PDB)		Q49 I215 Y217 Q301
Binding residue
(residue number reindexed from 1)		Q47 I207 Y209 Q293
Annotation score1
Binding affinityBindingDB: Kd=4.8e+4nM
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:4bk1, PDBe:4bk1, PDBj:4bk1
PDBsum4bk1
PubMed23864660
UniProtQ0SFK6

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