Structure of PDB 5kxa Chain A Binding Site BS04

Receptor Information
>5kxa Chain A (length=751) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSCKGRCFELQCRCDNLCKSYTSCCHDFDELCLKTARGWECTKDRCGEVR
NEENACHCSEDCLARGDCCTNYQVVCKGESHWVDDDCEEIKAAECPAGFV
RPPLIIFSVDGFRASYMKKGSKVMPNIEKLRSCGTHSPYMRPVYPTKTFP
NLYTLATGLYPESHGIVGNSMYDPVFDATFHLRGREKFNHRWWGGQPLWI
TATKQGVKAGTFFWSVVIPHERRILTILQWLTLPDHERPSVYAFYSEQPD
FSGHKYGPFGPEMTNPLREIDKIVGQLMDGLKQLKLHRCVNVIFVGDHGM
EDVTCDRTEFLSNYLTNVDDITLVPGTLGRIRSKFSNNAKYDPKAIIAAL
TCKKPDQHFKPYLKQHLPKRLHYANNRRIEDIHLLVERRWHVARKPFFQG
DHGFDNKVNSMQTVFVGYGSTFKYKTKVPPFENIELYNVMCDLLGLKPAP
NNGTHGSLNHLLRTNTFRPTMPEEVTRPNYPGIMYLQSDFDLGTEERHLL
YGRPAVLYRTRYDILYHTDFESGYSEIFLMPLWTSYTVSKQACVRPDVRV
SPSFSQNCLAYKNDKQMSYGFLFPPYLSSSPEAKYDAFLVTNMVPMYPAF
KRVWNYFQRVLVKKYASERNGVNVISGPIFDYDYDGLHDTEDKIKQYVEG
SSIPVPTHYYSIITSCLDFTQPADKCDGPLSVSSFILPHRPDNEESCNSS
EDESKWVEELMKMHTARVRDIEHLTSLDFFRKTSRSYPEILTLKTYLHTY
E
Ligand information
Ligand ID6Y7
InChIInChI=1S/C23H18ClF2N3O2S/c1-2-28-11-13(10-27-28)29-20(12-6-7-12)22(15-8-9-16(24)19(26)21(15)29)32-17-5-3-4-14(18(17)25)23(30)31/h3-5,8-12H,2,6-7H2,1H3,(H,30,31)
InChIKeyBQMMCRXYIIKAOB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCn1cc(cn1)n2c(C3CC3)c(Sc4cccc(C(O)=O)c4F)c5ccc(Cl)c(F)c25
OpenEye OEToolkits 2.0.5CCn1cc(cn1)n2c3c(ccc(c3F)Cl)c(c2C4CC4)Sc5cccc(c5F)C(=O)O
FormulaC23 H18 Cl F2 N3 O2 S
Name3-[6-chloranyl-2-cyclopropyl-1-(1-ethylpyrazol-4-yl)-7-fluoranyl-indol-3-yl]sulfanyl-2-fluoranyl-benzoic acid
ChEMBLCHEMBL4642052
DrugBank
ZINCZINC000584904910
PDB chain5kxa Chain A Residue 905 [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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PDB5kxa Selective Inhibition of Autotaxin Is Efficacious in Mouse Models of Liver Fibrosis.
Resolution2.59 Å
Binding residue
(original residue number in PDB)		L79 S82 F211 L214 Y215 K249 F250 H252 W255 W261 F275 W276
Binding residue
(residue number reindexed from 1)		L17 S20 F149 L152 Y153 K187 F188 H190 W193 W199 F213 W214
Annotation score1
Binding affinityBindingDB: IC50=<500nM
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:5kxa, PDBe:5kxa, PDBj:5kxa
PDBsum5kxa
PubMed27754931
UniProtQ13822|ENPP2_HUMAN Autotaxin (Gene Name=ENPP2)

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