Structure of PDB 7z3l Chain AAA Binding Site BS07

Receptor Information

>7z3l Chain AAA (length=787) Species: 10116 (Rattus norvegicus)

GSCKGRCFELQEVGPPDCRCDNLCKSYSSCCHDFDELCLKTARGWECTKD
RCGEVRNEENACHCSEDCLSRGDCCTNYQVVCKGESHWVDDDCEEIKVPE
CPAGFVRPPLIIFSVDGFRASYMKKGSKVMPNIEKLRSCGTHAPYMRPVY
PTKTFPNLYTLATGLYPESHGIVGNSMYDPVFDASFHLRGREKFNHRWWG
GQPLWITATKQGVRAGTFFWSVSIPHERRILTILQWLSLPDNERPSVYAF
YSEQPDFSGHKYGPFGPEMTNPLREIDKTVGQLMDGLKQLRLHRCVNVIF
VGDHGMEDVTCDRTEFLSNYLTNVDDITLVPGTLGRIRAKSINNSKYDPK
TIIAALTCKKPDQHFKPYMKQHLPKRLHYANNRRIEDIHLLVDRRWHVAR
KPLDVSGKCFFQGDHGFDNKVNSMQTVFVGYGPTFKYRTKVPPFENIELY
NVMCDLLGLKPAPNNGTHGSLNHLLRTNTFRPTMPDEVSRPNYPGIMYLQ
SEFDLGCTCDDRLHTKGSTKERHLLYGRPAVLYRTSYDILYHTDFESGYS
EIFLMPLWTSYTISKQAEVSSIPEHLTNCVRPDVRVSPGFSQNCLAYKND
KQMSYGFLFPPYLSSSPEAKYDAFLVTNMVPMYPAFKRVWAYFQRVLVKK
YASERNGVNVISGPIFDYNYDGLRDTEDEIKQYVEGSSIPVPTHYYSIIT
SCLDFTQPADKCDGPLSVSSFILPHRPDNDESCASSEDESKWVEELMKMH
TARVRDIEHLTGLDFYRKTSRSYSEILTLKTYLHTYE

Ligand information

• Ligand ID: 7NB
• InChI: InChI=1S/C30H33FN8O2S/c1-4-24-29(35(3)30-34-27(25(14-32)42-30)20-5-7-21(31)8-6-20)39-15-22(13-19(2)28(39)33-24)37-11-9-36(10-12-37)18-26(41)38-16-23(40)17-38/h5-8,13,15,23,40H,4,9-12,16-18H2,1-3H3
• InChIKey: REQQVBGILUTQNN-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: CCc1nc2n(cc(cc2C)N3CCN(CC3)CC(=O)N4CC(O)C4)c1N(C)c5sc(C#N)c(n5)c6ccc(F)cc6
  OpenEye OEToolkits 2.0.6: CCc1c(n2cc(cc(c2n1)C)N3CCN(CC3)CC(=O)N4CC(C4)O)N(C)c5nc(c(s5)C#N)c6ccc(cc6)F
• Formula: C30 H33 F N8 O2 S
• Name: 2-[[2-ethyl-8-methyl-6-[4-[2-(3-oxidanylazetidin-1-yl)-2-oxidanylidene-ethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methyl-amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• ChEMBL: CHEMBL3828074
• DrugBank: DB15403
• PDB chain: 7z3l Chain AAA Residue 932

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7z3l Autotaxin facilitates selective LPA receptor signaling.
• Resolution: 2.4 Å
• Binding residue (original residue number in PDB): I167 F210 L213 K248 F249 H251 W254 W260 F273 F274
• Binding residue (residue number reindexed from 1): I112 F155 L158 K193 F194 H196 W199 W205 F218 F219
• Annotation score: 1

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:0004622 lysophospholipase activity
• GO:0004630 phospholipase D activity
• GO:0005509 calcium ion binding
• GO:0008270 zinc ion binding
• GO:0016787 hydrolase activity
• GO:0016788 hydrolase activity, acting on ester bonds
• GO:0046872 metal ion binding
• GO:0047391 alkylglycerophosphoethanolamine phosphodiesterase activity

Biological Process

• GO:0001953 negative regulation of cell-matrix adhesion
• GO:0006644 phospholipid metabolic process
• GO:0006935 chemotaxis
• GO:0008284 positive regulation of cell population proliferation
• 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:0044849 estrous cycle
• GO:0048714 positive regulation of oligodendrocyte differentiation
• GO:0050731 positive regulation of peptidyl-tyrosine phosphorylation
• GO:0051894 positive regulation of focal adhesion assembly
• GO:0060326 cell chemotaxis
• GO:0071276 cellular response to cadmium ion
• GO:0071392 cellular response to estradiol stimulus
• GO:1900026 positive regulation of substrate adhesion-dependent cell spreading
• GO:1903165 response to polycyclic arene
• GO:2000394 positive regulation of lamellipodium morphogenesis

Cellular Component

• GO:0005576 extracellular region
• GO:0005615 extracellular space

External links

• PDB: RCSB:7z3l, PDBe:7z3l, PDBj:7z3l
• PDBsum: 7z3l
• PubMed: 36640760
• UniProt: Q64610|ENPP2_RAT Autotaxin (Gene Name=Enpp2)