Structure of PDB 7mfh Chain A Binding Site BS02

Receptor Information

>7mfh Chain A (length=776) Species: 10090 (Mus musculus)

NTSGSGSCKGRCFELQEVPPDCRCDNLCKSYSSCCHDFDELCLKTARGWE
CTKDRCGEVRNEENACHCSEDCLSRGDCCTNYQVVCKGESHWVDDDCEEI
RVPECPAGFVRPPLIIFSVDGFRASYMKKGSKVMPNIEKLRSCGTHAPYM
RPVYPTKTFPNLYTLATGLYPESHGIVGNSMYDPVFDATFHLRGREKFNH
RWWGGQPLWITATKQGVRAGTFFWSVSIPHERRILTILQWLSLPDNERPS
VYAFYSEQPDFSGHKYGPFGPEMTNPLREIDKTVGQLMDGLKQLKLHRCV
NVIFVGDHGMEDVTCDRTEFLSNYLTNVDDITLVPGTLGRIRPKIPNNLK
YDPKAIIANLTCKKPDQHFKPYMKQHLPKRLHYANNRRIEDLHLLVERRW
HVARKPCFFQGDHGFDNKVNSMQTVFVGYGPTFKYRTKVPPFENIELYNV
MCDLLGLKPAPNNGTHGSLNHLLRTNTFRPTLPEEVSRPNYPGIMYLQSD
FDLGCTCTEERHLLYGRPAVLYRTSYDILYHTDFESGYSEIFLMPLWTSY
TISKQAEVSSIPEHLTNCVRPDVRVSPGFSQNCLAYKNDKQMSYGFLFPP
YLSSSPEAKYDAFLVTNMVPMYPAFKRVWTYFQRVLVKKYASERNGVNVI
SGPIFDYNYNGLRDIEDEIKQYVEGSSIPVPTHYYSIITSCLDFTQPADK
CDGPLSVSSFILPHRPDNDESCNSSEDESKWVEELMKMHTARVRDIEHLT
GLDFYRKTSRSYSEILTLKTYLHTYE

Ligand information

• Ligand ID: ZF7
• InChI: InChI=1S/C28H31F6NO3/c1-15(35-20-7-8-21(35)13-18(12-20)26(36)37)17-3-2-16-4-11-24(25(23(16)14-17)28(32,33)34)38-22-9-5-19(6-10-22)27(29,30)31/h2-4,11,14-15,18-22H,5-10,12-13H2,1H3,(H,36,37)/t15-,18-,19-,20+,21-,22+/m0/s1
• InChIKey: PZASAAIJIFDWSB-CUWQMCGTSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CC(c1ccc2ccc(c(c2c1)C(F)(F)F)OC3CCC(CC3)C(F)(F)F)N4C5CCC4CC(C5)C(=O)O
  CACTVS 3.385: C[C@H](N1[C@@H]2CC[C@H]1C[C@H](C2)C(O)=O)c3ccc4ccc(O[C@@H]5CC[C@@H](CC5)C(F)(F)F)c(c4c3)C(F)(F)F
  ACDLabs 12.01: FC(F)(F)C1CCC(CC1)Oc1ccc2ccc(cc2c1C(F)(F)F)C(C)N1C2CC(CC1CC2)C(=O)O
  OpenEye OEToolkits 2.0.7: C[C@@H](c1ccc2ccc(c(c2c1)C(F)(F)F)OC3CCC(CC3)C(F)(F)F)N4[C@@H]5CC[C@H]4CC(C5)C(=O)O
  CACTVS 3.385: C[CH](N1[CH]2CC[CH]1C[CH](C2)C(O)=O)c3ccc4ccc(O[CH]5CC[CH](CC5)C(F)(F)F)c(c4c3)C(F)(F)F
• Formula: C28 H31 F6 N O3
• Name: (1R,3S,5S)-8-{(1S)-1-[8-(trifluoromethyl)-7-{[(1s,4R)-4-(trifluoromethyl)cyclohexyl]oxy}naphthalen-2-yl]ethyl}-8-azabicyclo[3.2.1]octane-3-carboxylic acid;
  BIO-32546
• PDB chain: 7mfh Chain A Residue 901

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7mfh Discovery of Potent Selective Nonzinc Binding Autotaxin Inhibitor BIO-32546.
• Resolution: 2.3 Å
• Binding residue (original residue number in PDB): F210 L213 A217 H251 W254 W260 F274
• Binding residue (residue number reindexed from 1): F159 L162 A166 H200 W203 W209 F223
• 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: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

External links

• PDB: RCSB:7mfh, PDBe:7mfh, PDBj:7mfh
• PDBsum: 7mfh
• PubMed: 34267882
• UniProt: Q9R1E6|ENPP2_MOUSE Autotaxin (Gene Name=Enpp2)