Structure of PDB 5inh Chain A Binding Site BS06

Receptor Information
>5inh Chain A (length=780) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NTSGSCKGRCFELQEVGPPDCRCDNLCKSYSSCCHDFDELCLKTARGWEC
TKDRCGEVRNEENACHCSEDCLSRGDCCTNYQVVCKGESHWVDDDCEEIR
VPECPAGFVRPPLIIFSVDGFRASYMKKGSKVMPNIEKLRSCGTHAPYMR
PVYPTKTFPNLYTLATGLYPESHGIVGNSMYDPVFDATFHLRGREKFNHR
WWGGQPLWITATKQGVRAGTFFWSVSIPHERRILTILQWLSLPDNERPSV
YAFYSEQPDFSGHKYGPFGPEMTNPLREIDKTVGQLMDGLKQLKLHRCVN
VIFVGDHGMEDVTCDRTEFLSNYLTNVDDITLVPGTLGRIRPKIPNNLKY
DPKAIIANLTCKKPDQHFKPYMKQHLPKRLHYANNRRIEDLHLLVERRWH
VARKPLDVYKKPSGKCFFQGDHGFDNKVNSMQTVFVGYGPTFKYRTKVPP
FENIELYNVMCDLLGLKPAPNNGTHGSLNHLLRTNTFRPTLPEEVSRPNY
PGIMGCTCDGSTEERHLLYGRPAVLYRTSYDILYHTDFESGYSEIFLMPL
WTSYTISKQAEVSSIPEHLTNCVRPDVRVSPGFSQNCLAYKNDKQMSYGF
LFPPYLSSSPEAKYDAFLVTNMVPMYPAFKRVWTYFQRVLVKKYASERNG
VNVISGPIFDYNYNGLRDIEDEIKQYVEGSSIPVPTHYYSIITSCLDFTQ
PADKCDGPLSVSSFILPHRPDNDESCNSSEDESKWVEELMKMHTARVRDI
EHLTGLDFYRKTSRSYSEILTLKTYLHTYE
Ligand information
Ligand ID6C1
InChIInChI=1S/C13H12BClO3/c15-11-5-3-4-10(8-11)9-18-13-7-2-1-6-12(13)14(16)17/h1-8,16-17H,9H2
InChIKeyCYKRFBRLRUNSDG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4B(c1ccccc1OCc2cccc(c2)Cl)(O)O
ACDLabs 12.01c1(c(cccc1)OCc2cccc(Cl)c2)B(O)O
CACTVS 3.385OB(O)c1ccccc1OCc2cccc(Cl)c2
FormulaC13 H12 B Cl O3
Name{2-[(3-chlorophenyl)methoxy]phenyl}boronic acid
ChEMBLCHEMBL4081848
DrugBank
ZINCZINC000169877182
PDB chain5inh Chain A Residue 914 [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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PDB5inh Repurposing Suzuki Coupling Reagents as a Directed Fragment Library Targeting Serine Hydrolases and Related Enzymes.
Resolution1.84 Å
Binding residue
(original residue number in PDB)		D171 T209 N230 D311 F312 H359 H474
Binding residue
(residue number reindexed from 1)		D119 T157 N178 D259 F260 H307 H422
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.00,IC50=1uM
Enzymatic activity
Enzyme Commision number 3.1.4.39: alkylglycerophosphoethanolamine phosphodiesterase.
Gene Ontology
Molecular Function
GO:0003676 nucleic acid binding
GO:0004528 phosphodiesterase I activity
GO:0004551 dinucleotide phosphatase activity
GO:0004622 lysophospholipase activity
GO:0004630 phospholipase D activity
GO:0005044 scavenger receptor activity
GO:0005509 calcium ion binding
GO:0008270 zinc ion binding
GO:0016787 hydrolase activity
GO:0016788 hydrolase activity, acting on ester bonds
GO:0030247 polysaccharide binding
GO:0046872 metal ion binding
GO:0047391 alkylglycerophosphoethanolamine phosphodiesterase activity
Biological Process
GO:0006644 phospholipid metabolic process
GO:0006935 chemotaxis
GO:0006955 immune response
GO:0009395 phospholipid catabolic process
GO:0010634 positive regulation of epithelial cell migration
GO:0016042 lipid catabolic process
GO:0016192 vesicle-mediated transport
GO:0030149 sphingolipid catabolic process
GO:0030334 regulation of cell migration
GO:0034638 phosphatidylcholine catabolic process
GO:0050731 positive regulation of peptidyl-tyrosine phosphorylation
GO:2000394 positive regulation of lamellipodium morphogenesis
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0005886 plasma membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5inh, PDBe:5inh, PDBj:5inh
PDBsum5inh
PubMed28564542
UniProtQ9R1E6|ENPP2_MOUSE Autotaxin (Gene Name=Enpp2)

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