2024-12-14_00000008|ligand|7G2M

Crystal Structure of rat Autotaxin in complex with 5-fluoro-6-[2-[3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyridine-3-sulfonamide, i.e. SMILES C12=C(CN(C1)C(=O)CCc1ccc(cc1CN1N=NC(=N1)C)C(F)(F)F)CN(C2)C(=O)c1ncc(cc1F)S(=O)(=O)N with IC50=0.0018642 microM; X-ray diffraction 2.41Å
Protein #1 846 residues (95% resolved)

FTASRIKRAEWDEGPPTVLSDSPWTATSGSCKGRCFELQEVGPPDCRCDNLCKSYSSCCHDFDELCLKTARGWECTKDRCGEVRNEENACHCSEDCLSRGDCCTNYQVVCKGESHWVDDDCEEIKVPECPAGFVRPPLIIFSVDGFRASYMKKGSKVMPNIEKLRSCGTHAPYMRPVYPTKTFPNLYTLATGLYPESHGIVGNSMYDPVFDASFHLRGREKFNHRWWGGQPLWITATKQGVRAGTFFWSVSIPHERRILTILQWLSLPDNERPSVYAFYSEQPDFSGHKYGPFGPEMTNPLREIDKTVGQLMDGLKQLRLHRCVNVIFVGDHGMEDVTCDRTEFLSNYLTNVDDITLVPGTLGRIRAKSINNSKYDPKTIIAALTCKKPDQHFKPYMKQHLPKRLHYANNRRIEDIHLLVDRRWHVARKPLDVYKKPSGKCFFQGDHGFDNKVNSMQTVFVGYGPTFKYRTKVPPFENIELYNVMCDLLGLKPAPNNGTHGSLNHLLRTNTFRPTMPDEVSRPNYPGIMYLQSEFDLGCTCDDKVEPKNKLEELNKRLHTKGSTKERHLLYGRPAVLYRTSYDILYHTDFESGYSEIFLMPLWTSYTISKQAEVSSIPEHLTNCVRPDVRVSPGFSQNCLAYKNDKQMSYGFLFPPYLSSSPEAKYDAFLVTNMVPMYPAFKRVWAYFQRVLVKKYASERNGVNVISGPIFDYNYDGLRDTEDEIKQYVEGSSIPVPTHYYSIITSCLDFTQPADKCDGPLSVSSFILPHRPDNDESCNSSEDESKWVEELMKMHTARVRDIEHLTGLDFYRKTSRSYSEILTLKTYLHTYESEIGGRHHHHHHHH

FTASRIKRAEWDEGPPTVLSDSPWTATSGSCKGRCFELQEVGPPDCRCDNLCKSYSSCCHDFDELCLKTARGWECTKDRCGEVRNEENACHCSEDCLSRGDCCTNYQVVCKGESHWVDDDCEEIKVPECPAGFVRPPLIIFSVDGFRASYMKKGSKVMPNIEKLRSCGTHAPYMRPVYPTKTFPNLYTLATGLYPESHGIVGNSMYDPVFDASFHLRGREKFNHRWWGGQPLWITATKQGVRAGTFFWSVSIPHERRILTILQWLSLPDNERPSVYAFYSEQPDFSGHKYGPFGPEMTNPLREIDKTVGQLMDGLKQLRLHRCVNVIFVGDHGMEDVTCDRTEFLSNYLTNVDDITLVPGTLGRIRAKSINNSKYDPKTIIAALTCKKPDQHFKPYMKQHLPKRLHYANNRRIEDIHLLVDRRWHVARKPLDVYKKPSGKCFFQGDHGFDNKVNSMQTVFVGYGPTFKYRTKVPPFENIELYNVMCDLLGLKPAPNNGTHGSLNHLLRTNTFRPTMPDEVSRPNYPGIMYLQSEFDLGCTCDDKVEPKNKLEELNKRLHTKGSTKERHLLYGRPAVLYRTSYDILYHTDFESGYSEIFLMPLWTSYTISKQAEVSSIPEHLTNCVRPDVRVSPGFSQNCLAYKNDKQMSYGFLFPPYLSSSPEAKYDAFLVTNMVPMYPAFKRVWAYFQRVLVKKYASERNGVNVISGPIFDYNYDGLRDTEDEIKQYVEGSSIPVPTHYYSIITSCLDFTQPADKCDGPLSVSSFILPHRPDNDESCNSSEDESKWVEELMKMHTARVRDIEHLTGLDFYRKTSRSYSEILTLKTYLHTYESEIGGRHHHHHHHH
Non polymer #2 ACT

InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1

CC(=O)[O-]
Non polymer #3 CA

InChI=1S/Ca/q+2

[Ca+2]
Non polymer #4 CL

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

[Cl-]
Non polymer #5 NA

InChI=1S/Na/q+1

[Na+]
Non polymer #6 YQ5

InChI=1S/C25H24F4N8O4S/c1-14-32-34-37(33-14)13-16-6-19(25(27,28)29)4-2-15(16)3-5-22(38)35-9-17-11-36(12-18(17)10-35)24(39)23-21(26)7-20(8-31-23)42(30,40)41/h2,4,6-8H,3,5,9-13H2,1H3,(H2,30,40,41)

Cc1nnn(n1)Cc2cc(ccc2CCC(=O)N3CC4=C(C3)CN(C4)C(=O)c5c(cc(cn5)S(=O)(=O)N)F)C(F)(F)F
Non polymer #7 ZN

InChI=1S/Zn/q+2

[Zn+2]
Download coordinates
Reference