2025-04-19_00000259|ligand|9FXY

Crystal Structure of Autotaxin (ENPP2) with Type IV Inhibitor; X-ray diffraction 2.00Å

Protein #1 807 residues (97% resolved)

Raw Sequence ...

GSCKGRCFELQEVGPPDCRCDNLCKSYSSCCHDFDELCLKTARGWECTKDRCGEVRNEENACHCSEDCLSRGDCCTNYQVVCKGESHWVDDDCEEIKVPECPAGFVRPPLIIFSVDGFRASYMKKGSKVMPNIEKLRSCGTHAPYMRPVYPTKTFPNLYTLATGLYPESHGIVGNSMYDPVFDASFHLRGREKFNHRWWGGQPLWITATKQGVRAGTFFWSVSIPHERRILTILQWLSLPDNERPSVYAFYSEQPDFSGHKYGPFGPEMTNPLREIDKTVGQLMDGLKQLRLHRCVNVIFVGDHGMEDVTCDRTEFLSNYLTNVDDITLVPGTLGRIRAKSINNSKYDPKTIIAALTCKKPDQHFKPYMKQHLPKRLHYANNRRIEDIHLLVDRRWHVARKPLDVYKKPSGKCFFQGDHGFDNKVNSMQTVFVGYGPTFKYRTKVPPFENIELYNVMCDLLGLKPAPNNGTHGSLNHLLRTNTFRPTMPDEVSRPNYPGIMYLQSEFDLGCTCDDKVEPKNKLEELNKRLHTKGSTKERHLLYGRPAVLYRTSYDILYHTDFESGYSEIFLMPLWTSYTISKQAEVSSIPEHLTNCVRPDVRVSPGFSQNCLAYKNDKQMSYGFLFPPYLSSSPEAKYDAFLVTNMVPMYPAFKRVWAYFQRVLVKKYASERNGVNVISGPIFDYNYDGLRDTEDEIKQYVEGSSIPVPTHYYSIITSCLDFTQPADKCDGPLSVSSFILPHRPDNDESCNSSEDESKWVEELMKMHTARVRDIEHLTGLDFYRKTSRSYSEILTLKTYLHTYESEI

Canonical Sequence ...

Non polymer #2 A1IG1

InChI=1S/C25H26FN7O2S2/c1-31(25-29-22(16-36-25)17-5-7-19(26)8-6-17)24-21(4-3-13-27)28-23-10-9-20(30-33(23)24)18-11-14-32(15-12-18)37(2,34)35/h5-10,16,18H,3-4,11-12,14-15H2,1-2H3

SMILES: CN(c1c(nc2n1nc(cc2)C3CCN(CC3)S(=O)(=O)C)CCC#N)c4nc(cs4)c5ccc(cc5)F

CN(c1c(nc2n1nc(cc2)C3CCN(CC3)S(=O)(=O)C)CCC#N)c4nc(cs4)c5ccc(cc5)F

Non polymer #3 CA

InChI=1S/Ca/q+2

SMILES: [Ca+2]

[Ca+2]

Non polymer #4 IOD

InChI=1S/HI/h1H/p-1

SMILES: [I-]

[I-]

Non polymer #5 PO4

InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3

SMILES: [O-]P(=O)([O-])[O-]

[O-]P(=O)([O-])[O-]

Non polymer #6 SCN

InChI=1S/CHNS/c2-1-3/h3H/p-1

SMILES: C(#N)[S-]

C(#N)[S-]

Non polymer #7 ZN

InChI=1S/Zn/q+2

SMILES: [Zn+2]

[Zn+2]

Biounit #1 hetero-1-1-mer

Reference