2024-12-14_00000106|ligand|7G5C

Crystal Structure of rat Autotaxin in complex with 1-[(3aS,6aS)-5-(1H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-[4-(trifluoromethoxy)phenoxy]ethanone, i.e. SMILES C1N(C[C@H]2[C@H]1CN(C2)C(=O)c1ccc2c(c1)N=NN2)C(=O)COc1ccc(cc1)OC(F)(F)F with IC50=0.137048 microM; X-ray diffraction 1.86Å
Protein #1 846 residues (95% resolved)

FTASRIKRAEWDEGPPTVLSDSPWTATSGSCKGRCFELQEVGPPDCRCDNLCKSYSSCCHDFDELCLKTARGWECTKDRCGEVRNEENACHCSEDCLSRGDCCTNYQVVCKGESHWVDDDCEEIKVPECPAGFVRPPLIIFSVDGFRASYMKKGSKVMPNIEKLRSCGTHAPYMRPVYPTKTFPNLYTLATGLYPESHGIVGNSMYDPVFDASFHLRGREKFNHRWWGGQPLWITATKQGVRAGTFFWSVSIPHERRILTILQWLSLPDNERPSVYAFYSEQPDFSGHKYGPFGPEMTNPLREIDKTVGQLMDGLKQLRLHRCVNVIFVGDHGMEDVTCDRTEFLSNYLTNVDDITLVPGTLGRIRAKSINNSKYDPKTIIAALTCKKPDQHFKPYMKQHLPKRLHYANNRRIEDIHLLVDRRWHVARKPLDVYKKPSGKCFFQGDHGFDNKVNSMQTVFVGYGPTFKYRTKVPPFENIELYNVMCDLLGLKPAPNNGTHGSLNHLLRTNTFRPTMPDEVSRPNYPGIMYLQSEFDLGCTCDDKVEPKNKLEELNKRLHTKGSTKERHLLYGRPAVLYRTSYDILYHTDFESGYSEIFLMPLWTSYTISKQAEVSSIPEHLTNCVRPDVRVSPGFSQNCLAYKNDKQMSYGFLFPPYLSSSPEAKYDAFLVTNMVPMYPAFKRVWAYFQRVLVKKYASERNGVNVISGPIFDYNYDGLRDTEDEIKQYVEGSSIPVPTHYYSIITSCLDFTQPADKCDGPLSVSSFILPHRPDNDESCNSSEDESKWVEELMKMHTARVRDIEHLTGLDFYRKTSRSYSEILTLKTYLHTYESEIGGRHHHHHHHH

FTASRIKRAEWDEGPPTVLSDSPWTATSGSCKGRCFELQEVGPPDCRCDNLCKSYSSCCHDFDELCLKTARGWECTKDRCGEVRNEENACHCSEDCLSRGDCCTNYQVVCKGESHWVDDDCEEIKVPECPAGFVRPPLIIFSVDGFRASYMKKGSKVMPNIEKLRSCGTHAPYMRPVYPTKTFPNLYTLATGLYPESHGIVGNSMYDPVFDASFHLRGREKFNHRWWGGQPLWITATKQGVRAGTFFWSVSIPHERRILTILQWLSLPDNERPSVYAFYSEQPDFSGHKYGPFGPEMTNPLREIDKTVGQLMDGLKQLRLHRCVNVIFVGDHGMEDVTCDRTEFLSNYLTNVDDITLVPGTLGRIRAKSINNSKYDPKTIIAALTCKKPDQHFKPYMKQHLPKRLHYANNRRIEDIHLLVDRRWHVARKPLDVYKKPSGKCFFQGDHGFDNKVNSMQTVFVGYGPTFKYRTKVPPFENIELYNVMCDLLGLKPAPNNGTHGSLNHLLRTNTFRPTMPDEVSRPNYPGIMYLQSEFDLGCTCDDKVEPKNKLEELNKRLHTKGSTKERHLLYGRPAVLYRTSYDILYHTDFESGYSEIFLMPLWTSYTISKQAEVSSIPEHLTNCVRPDVRVSPGFSQNCLAYKNDKQMSYGFLFPPYLSSSPEAKYDAFLVTNMVPMYPAFKRVWAYFQRVLVKKYASERNGVNVISGPIFDYNYDGLRDTEDEIKQYVEGSSIPVPTHYYSIITSCLDFTQPADKCDGPLSVSSFILPHRPDNDESCNSSEDESKWVEELMKMHTARVRDIEHLTGLDFYRKTSRSYSEILTLKTYLHTYESEIGGRHHHHHHHH
Non polymer #2 CA

InChI=1S/Ca/q+2

[Ca+2]
Non polymer #3 CL

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

[Cl-]
Non polymer #4 K

InChI=1S/K/q+1

[K+]
Non polymer #5 NA

InChI=1S/Na/q+1

[Na+]
Non polymer #6 XSK

InChI=1S/C22H20F3N5O4/c23-22(24,25)34-17-4-2-16(3-5-17)33-12-20(31)29-8-14-10-30(11-15(14)9-29)21(32)13-1-6-18-19(7-13)27-28-26-18/h1-7,14-15H,8-12H2,(H,26,27,28)

c1cc(ccc1OCC(=O)N2C[C@H]3CN(C[C@@H]3C2)C(=O)c4ccc5c(c4)nn[nH]5)OC(F)(F)F
Non polymer #7 ZIB

InChI=1S/C22H20F3N5O4/c23-22(24,25)34-17-4-2-16(3-5-17)33-12-20(31)29-8-14-10-30(11-15(14)9-29)21(32)13-1-6-18-19(7-13)27-28-26-18/h1-7,14-15H,8-12H2,(H,26,27,28)/t14-,15-/m1/s1

c1cc(ccc1OCC(=O)N2C[C@@H]3CN(C[C@H]3C2)C(=O)c4ccc5c(c4)nn[nH]5)OC(F)(F)F
Non polymer #8 ZN

InChI=1S/Zn/q+2

[Zn+2]
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Reference