Structure of PDB 6b2f Chain G Binding Site BS03

Receptor Information
>6b2f Chain G (length=326) Species: 293 (Brevundimonas diminuta) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MGDRINTVRGPITISEAGFTLTHEHICGSSAGFLRAWPEFFGSRKALAEK
AVRGLRRARAAGVRTIVDVSTFDLGRDVSLLAEVSRAADVHIVAATGLWL
DPPLSMRLRSVEELTQFFLREIQYGIEDTGIRAGIIKVATTGKVTPFQEL
VLRAAARASLATGVPVTTHTAASQRGGEQQAAILESEGLSPSRVCIGHSD
ATDDLSYLTALAARGYLIGLDSIPHSAISASAHLGIRSWQTRALLIKALI
DQGYTKQILVSNDWLFGISSYVTNIMDVMDSGNPDGMAFIPLRVIPFLRE
KGIPQETLAGITVTNPARFLSPTLRA
Ligand information
Ligand IDHLN
InChIInChI=1S/C16H21O3P/c1-2-3-4-7-12-20(17,18)19-16-11-10-14-8-5-6-9-15(14)13-16/h5-6,8-11,13H,2-4,7,12H2,1H3,(H,17,18)
InChIKeyUBECMGZHZQOIIW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCCCCP(=O)(O)Oc1ccc2ccccc2c1
CACTVS 3.370CCCCCC[P](O)(=O)Oc1ccc2ccccc2c1
ACDLabs 12.01O=P(O)(Oc2ccc1c(cccc1)c2)CCCCCC
FormulaC16 H21 O3 P
Namehexyl(naphthalen-2-yloxy)phosphinic acid
ChEMBL
DrugBank
ZINCZINC000098208994
PDB chain6b2f Chain G Residue 2404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6b2f Phosphotriesterase variant S5 + TS analogue
Resolution1.775 Å
Binding residue
(original residue number in PDB)		H55 H57 W131 K169 H201 H230 H257 D301 S308 Y309
Binding residue
(residue number reindexed from 1)		H23 H25 W99 K137 H169 H198 H225 D263 S270 Y271
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H55 H57 K169 H201 H230 A233 S254 D301
Catalytic site (residue number reindexed from 1) H23 H25 K137 H169 H198 A201 S222 D263
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0008270 zinc ion binding
GO:0016788 hydrolase activity, acting on ester bonds
GO:0046872 metal ion binding
Biological Process
GO:0009056 catabolic process

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:6b2f, PDBe:6b2f, PDBj:6b2f
PDBsum6b2f
PubMed
UniProtA0A060GYS1

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