Structure of PDB 4bk1 Chain A Binding Site BS01

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 IDFAD
InChIInChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKeyVWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C
ACDLabs 10.04O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
FormulaC27 H33 N9 O15 P2
NameFLAVIN-ADENINE DINUCLEOTIDE
ChEMBLCHEMBL1232653
DrugBankDB03147
ZINCZINC000008215434
PDB chain4bk1 Chain A Residue 1398 [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)		G13 G15 G17 F35 E36 R37 L48 Q49 R110 T133 V134 M162 D163 G164 R187 D294 Q301 A304 S305 G306 A307 V308
Binding residue
(residue number reindexed from 1)		G11 G13 G15 F33 E34 R35 L46 Q47 R108 T131 V132 M160 D161 G162 R185 D286 Q293 A296 S297 G298 A299 V300
Annotation score2
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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