Structure of PDB 5l0e Chain A Binding Site BS04

Receptor Information
>5l0e Chain A (length=783) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TNTSGSCKGRCFELQEVGPPDCRCDNLCKSYSSCCHDFDELCLKTARGWE
CTKDRCGEVRNEENACHCSEDCLSRGDCCTNYQVVCKGESHWVDDDCEEI
KVPECPAGFVRPPLIIFSVDGFRASYMKKGSKVMPNIEKLRSCGTHAPYM
RPVYPTKTFPNLYTLATGLYPESHGIVGNSMYDPVFDASFHLRGREKFNH
RWWGGQPLWITATKQGVRAGTFFWSVSIPHERRILTILQWLSLPDNERPS
VYAFYSEQPDFSGHKYGPFGPEMTNPLREIDKTVGQLMDGLKQLRLHRCV
NVIFVGDHGMEDVTCDRTEFLSNYLTNVDDITLVPGTLGRIRAKSINNSK
YDPKTIIANLTCKKPDQHFKPYMKQHLPKRLHYANNRRIEDIHLLVDRRW
HVARKPLDCFFQGDHGFDNKVNSMQTVFVGYGPTFKYRTKVPPFENIELY
NVMCDLLGLKPAPNNGTHGSLNHLLRTNTFRPTMPDEVSRPNYPGIMYLQ
SEFDLGCTCDDKGSTEERHLLYGRPAVLYRTSYDILYHTDFESGYSEIFL
MPLWTSYTISKQAEVSSIPEHLTNCVRPDVRVSPGFSQNCLAYKNDKQMS
YGFLFPPYLSSSPEAKYDAFLVTNMVPMYPAFKRVWAYFQRVLVKKYASE
RNGVNVISGPIFDYNYDGLRDTEDEIKQYVEGSSIPVPTHYYSIITSCLD
FTQPADKCDGPLSVSSFILPHRPDNDESCNSSEDESKWVEELMKMHTARV
RDIEHLTGLDFYRKTSRSYSEILTLKTYLHTYE
Ligand information
Ligand ID6ZN
InChIInChI=1S/C26H25N5O3/c32-23(18-5-6-22-24(13-18)34-26(33)30-22)8-10-31-9-7-21-19(15-31)14-27-25(29-21)28-20-11-16-3-1-2-4-17(16)12-20/h1-6,13-14,20H,7-12,15H2,(H,30,33)(H,27,28,29)
InChIKeyXQEZVPRVJMIIGM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c1c6c(ccc1C(CCN3Cc2cnc(nc2CC3)NC5Cc4ccccc4C5)=O)NC(=O)O6
OpenEye OEToolkits 2.0.5c1ccc2c(c1)CC(C2)Nc3ncc4c(n3)CCN(C4)CCC(=O)c5ccc6c(c5)OC(=O)N6
CACTVS 3.385O=C1Nc2ccc(cc2O1)C(=O)CCN3CCc4nc(NC5Cc6ccccc6C5)ncc4C3
FormulaC26 H25 N5 O3
Name6-(3-{2-[(2,3-dihydro-1H-inden-2-yl)amino]-7,8-dihydropyrido[4,3-d]pyrimidin-6(5H)-yl}propanoyl)-1,3-benzoxazol-2(3H)-one
ChEMBLCHEMBL4549771
DrugBank
ZINCZINC000584905236
PDB chain5l0e Chain A Residue 911 [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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PDB5l0e Novel Autotaxin Inhibitors for the Treatment of Osteoarthritis Pain: Lead Optimization via Structure-Based Drug Design.
Resolution3.06 Å
Binding residue
(original residue number in PDB)		T209 L213 L243 F273 F274 W275 Y306 D311 F312 H315 H474
Binding residue
(residue number reindexed from 1)		T158 L162 L192 F222 F223 W224 Y255 D260 F261 H264 H415
Annotation score1
Enzymatic activity
Enzyme Commision number 3.1.4.39: alkylglycerophosphoethanolamine phosphodiesterase.
Gene Ontology
Molecular Function
GO:0003676 nucleic acid binding
GO:0005044 scavenger receptor activity
GO:0016787 hydrolase activity
GO:0030247 polysaccharide binding
GO:0046872 metal ion binding
Biological Process
GO:0006955 immune response

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5l0e, PDBe:5l0e, PDBj:5l0e
PDBsum5l0e
PubMed27660691
UniProtQ64610|ENPP2_RAT Autotaxin (Gene Name=Enpp2)

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