Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T63512 | Target Info | |||
| Target Name | Extracellular lysophospholipase D (E-NPP2) | ||||
| Synonyms | LysoPLD; Ectonucleotide pyrophosphatase/phosphodiesterase family member 2; E-NPP 2; Autotaxin; ATX | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | ENPP2 | ||||
| Biochemical Class | Phosphoric diester hydrolase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Arachidonic acid | Ligand Info | |||||
| Structure Description | Structural basis for inhibition of human autotaxin by four novel compounds | PDB:4ZGA | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [1] |
| PDB Sequence |
GSCKGRCFEL
66 CRCDNLCKSY83 TSCCHDFDEL93 CLKTARGWEC103 TKDRCGNEEN116 ACHCEDCLAR 127 GDCCTNYQVV137 CKGESHWVDD147 DCEEIKAAEC157 PAGFVRPPLI167 IFSVDGFRAS 177 YMKKGSKVMP187 NIEKLRSCGT197 HSPYMRPVYP207 TKTFPNLYTL217 ATGLYPESHG 227 IVGNSMYDPV237 FDATFHLRGR247 EKFNHRWWGG257 QPLWITATKQ267 GVKAGTFFWS 277 VVIPHERRIL287 TILQWLTLPD297 HERPSVYAFY307 SEQPDFSGHK317 YGPFGPEMTN 327 PLREIDKIVG337 QLMDGLKQLK347 LHRCVNVIFV357 GDHGMEDVTC367 DRTEFLSNYL 377 TNVDDITLVP387 GTLGRIRSKF397 DPKAIIANLT413 CKKPDQHFKP423 YLKQHLPKRL 433 HYANNRRIED443 IHLLVERRWH453 VARKPFFQGD474 HGFDNKVNSM484 QTVFVGYGST 494 FKYKTKVPPF504 ENIELYNVMC514 DLLGLKPAPN524 NGTHGSLNHL534 LRTNTFRPTM 544 PEEVTRPNYP554 GIMYLQSDFD564 LGTEERHLLY599 GRPAVLYRTR609 YDILYHTDFE 619 SGYSEIFLMP629 LWTSYTVSKQ639 ACVRPDVRVS660 PSFSQNCLAY670 KNDKQMSYGF 680 LFPPYLSSSP690 EAKYDAFLVT700 NMVPMYPAFK710 RVWNYFQRVL720 VKKYASERNG 730 VNVISGPIFD740 YDYDGLHDTE750 DKIKQYVEGS760 SIPVPTHYYS770 IITSCLDFTQ 780 PADKCDGPLS790 VSSFILPHRP800 DNEESCNSSE810 DESKWVEELM820 KMHTARVRDI 830 EHLTSLDFFR840 KTSRSYPEIL850 TLKTYLHTYE860
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| Ligand Name: 3-[6-Chloranyl-2-Cyclopropyl-1-(1-Ethylpyrazol-4-Yl)-7-Fluoranyl-Indol-3-Yl]sulfanyl-2-Fluoranyl-Benzoic Acid | Ligand Info | |||||
| Structure Description | Selective Inhibition of Autotaxin is Effective in Mouse Models of Liver Fibrosis | PDB:5KXA | ||||
| Method | X-ray diffraction | Resolution | 2.59 Å | Mutation | Yes | [2] |
| PDB Sequence |
GSCKGRCFEL
66 QCRCDNLCKS82 YTSCCHDFDE92 LCLKTARGWE102 CTKDRCGEVR112 NEENACHCSE 122 DCLARGDCCT132 NYQVVCKGES142 HWVDDDCEEI152 KAAECPAGFV162 RPPLIIFSVD 172 GFRASYMKKG182 SKVMPNIEKL192 RSCGTHSPYM202 RPVYPTKTFP212 NLYTLATGLY 222 PESHGIVGNS232 MYDPVFDATF242 HLRGREKFNH252 RWWGGQPLWI262 TATKQGVKAG 272 TFFWSVVIPH282 ERRILTILQW292 LTLPDHERPS302 VYAFYSEQPD312 FSGHKYGPFG 322 PEMTNPLREI332 DKIVGQLMDG342 LKQLKLHRCV352 NVIFVGDHGM362 EDVTCDRTEF 372 LSNYLTNVDD382 ITLVPGTLGR392 IRSKFSNNAK402 YDPKAIIAAL412 TCKKPDQHFK 422 PYLKQHLPKR432 LHYANNRRIE442 DIHLLVERRW452 HVARKPFFQG473 DHGFDNKVNS 483 MQTVFVGYGS493 TFKYKTKVPP503 FENIELYNVM513 CDLLGLKPAP523 NNGTHGSLNH 533 LLRTNTFRPT543 MPEEVTRPNY553 PGIMYLQSDF563 DLGTEERHLL598 YGRPAVLYRT 608 RYDILYHTDF618 ESGYSEIFLM628 PLWTSYTVSK638 QACVRPDVRV659 SPSFSQNCLA 669 YKNDKQMSYG679 FLFPPYLSSS689 PEAKYDAFLV699 TNMVPMYPAF709 KRVWNYFQRV 719 LVKKYASERN729 GVNVISGPIF739 DYDYDGLHDT749 EDKIKQYVEG759 SSIPVPTHYY 769 SIITSCLDFT779 QPADKCDGPL789 SVSSFILPHR799 PDNEESCNSS809 EDESKWVEEL 819 MKMHTARVRD829 IEHLTSLDFF839 RKTSRSYPEI849 LTLKTYLHTY859 E |
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| Ligand Name: (11as)-6-(4-Fluorobenzyl)-5,6,11,11a-Tetrahydro-1h-Imidazo[1',5':1,6]pyrido[3,4-B]indole-1,3(2h)-Dione | Ligand Info | |||||
| Structure Description | Structural basis for inhibition of human autotaxin by four novel compounds | PDB:4ZGA | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [1] |
| PDB Sequence |
GSCKGRCFEL
66 CRCDNLCKSY83 TSCCHDFDEL93 CLKTARGWEC103 TKDRCGNEEN116 ACHCEDCLAR 127 GDCCTNYQVV137 CKGESHWVDD147 DCEEIKAAEC157 PAGFVRPPLI167 IFSVDGFRAS 177 YMKKGSKVMP187 NIEKLRSCGT197 HSPYMRPVYP207 TKTFPNLYTL217 ATGLYPESHG 227 IVGNSMYDPV237 FDATFHLRGR247 EKFNHRWWGG257 QPLWITATKQ267 GVKAGTFFWS 277 VVIPHERRIL287 TILQWLTLPD297 HERPSVYAFY307 SEQPDFSGHK317 YGPFGPEMTN 327 PLREIDKIVG337 QLMDGLKQLK347 LHRCVNVIFV357 GDHGMEDVTC367 DRTEFLSNYL 377 TNVDDITLVP387 GTLGRIRSKF397 DPKAIIANLT413 CKKPDQHFKP423 YLKQHLPKRL 433 HYANNRRIED443 IHLLVERRWH453 VARKPFFQGD474 HGFDNKVNSM484 QTVFVGYGST 494 FKYKTKVPPF504 ENIELYNVMC514 DLLGLKPAPN524 NGTHGSLNHL534 LRTNTFRPTM 544 PEEVTRPNYP554 GIMYLQSDFD564 LGTEERHLLY599 GRPAVLYRTR609 YDILYHTDFE 619 SGYSEIFLMP629 LWTSYTVSKQ639 ACVRPDVRVS660 PSFSQNCLAY670 KNDKQMSYGF 680 LFPPYLSSSP690 EAKYDAFLVT700 NMVPMYPAFK710 RVWNYFQRVL720 VKKYASERNG 730 VNVISGPIFD740 YDYDGLHDTE750 DKIKQYVEGS760 SIPVPTHYYS770 IITSCLDFTQ 780 PADKCDGPLS790 VSSFILPHRP800 DNEESCNSSE810 DESKWVEELM820 KMHTARVRDI 830 EHLTSLDFFR840 KTSRSYPEIL850 TLKTYLHTYE860
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4O3 or .4O32 or .4O33 or :34O3;style chemicals stick;color identity;select .A:168 or .A:170 or .A:210 or .A:211 or .A:214 or .A:215 or .A:217 or .A:218 or .A:255 or .A:261 or .A:274 or .A:275 or .A:276 or .A:305 or .A:307 or .A:357; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 3-[(11as)-6-(4-Fluorobenzyl)-1,3-Dioxo-5,6,11,11a-Tetrahydro-1h-Imidazo[1',5':1,6]pyrido[3,4-B]indol-2(3h)-Yl]propanoic Acid | Ligand Info | |||||
| Structure Description | Structural basis for inhibition of human autotaxin by four novel compounds | PDB:4ZG9 | ||||
| Method | X-ray diffraction | Resolution | 2.95 Å | Mutation | No | [1] |
| PDB Sequence |
SCKGRCFELQ
67 PDCRCDNLCK81 SYTSCCHDFD91 ELCLKTARGW101 ECTKDRCGEV111 RNEENACHCS 121 EDCLARGDCC131 TNYQVVCKGE141 SHWVDDDCEE151 IKAAECPAGF161 VRPPLIIFSV 171 DGFRASYMKK181 GSKVMPNIEK191 LRSCGTHSPY201 MRPVYPTKTF211 PNLYTLATGL 221 YPESHGIVGN231 SMYDPVFDAT241 FHLFNHRWWG256 GQPLWITATK266 QGVKAGTFFW 276 SVVIPHERRI286 LTILQWLTLP296 DHERPSVYAF306 YSEQPDFSGH316 KYGPFGPEMT 326 NPLREIDKIV336 GQLMDGLKQL346 KLHRCVNVIF356 VGDHGMEDVT366 CDRTEFLSNY 376 LTNVDDITLV386 PGTLGRIRSK396 FSNNAKYDPK406 AIIANLTCKK416 PDQHFKPYLK 426 QHLPKRLHYA436 NNRRIEDIHL446 LVERRWHVAR456 KPCFFQGDHG476 FDNKVNSMQT 486 VFVGYGSTFK496 YKTKVPPFEN506 IELYNVMCDL516 LGLKPAPNNG526 THGSLNHLLR 536 TNTFRPTMPE546 EVTRPNYPGI556 MYLQSDFDLG566 RHLLYGRPAV604 LYRTRYDILY 614 HTDFESGYSE624 IFLMPLWTSY634 TVSKQPDHLT650 SCVRPDVRVS660 PSFSQNCLAY 670 KNDKQMSYGF680 LFPPYLSSSP690 EAKYDAFLVT700 NMVPMYPAFK710 RVWNYFQRVL 720 VKKYASERNG730 VNVISGPIFD740 YDYDGLHDTE750 DKIKQYVEGS760 SIPVPTHYYS 770 IITSCLDFTQ780 PADKCDGPLS790 VSSFILPHRP800 DNEESCNSSE810 DESKWVEELM 820 KMHTARVRDI830 EHLTSLDFFR840 KTSRSYPEIL850 TLKTYLHTYE860 |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4O2 or .4O22 or .4O23 or :34O2;style chemicals stick;color identity;select .A:168 or .A:170 or .A:211 or .A:214 or .A:215 or .A:217 or .A:218 or .A:233 or .A:234 or .A:235 or .A:238 or .A:240 or .A:242 or .A:250 or .A:254 or .A:255 or .A:261 or .A:274 or .A:275 or .A:276 or .A:277 or .A:278 or .A:282 or .A:285 or .A:305 or .A:306 or .A:307 or .A:308 or .A:309 or .A:357 or .A:439 or .A:440; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE168
3.596
SER170
3.426
PHE211
3.732
LEU214
3.407
TYR215
3.668
LEU217
3.833
ALA218
4.104
MET233
3.803
TYR234
4.824
ASP235
3.346
PHE238
3.948
ALA240
4.194
PHE242
3.296
PHE250
3.973
TRP254
3.442
TRP255
3.312
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| Ligand Name: 4-{(Z)-2-[6-Chloro-1-(4-Fluorobenzyl)-1h-Indol-3-Yl]-1-Cyanoethenyl}benzoic Acid | Ligand Info | |||||
| Structure Description | Structural basis for inhibition of human autotaxin by four novel compounds | PDB:4ZG6 | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [1] |
| PDB Sequence |
GSCKGRCFEL
66 CRCDNLCKSY83 TSCCHDFDEL93 CLKTARGWEC103 TKDRCGEVRN113 EENACHCSED 123 CLARGDCCTN133 YQVVCKGESH143 WVDDDCEEIK153 AAECPAGFVR163 PPLIIFSVDG 173 FRASYMKKGS183 KVMPNIEKLR193 SCGTHSPYMR203 PVYPTKTFPN213 LYTLATGLYP 223 ESHGIVGNSM233 YDPVFDATFH243 LRGREKFNHR253 WWGGQPLWIT263 ATKQGVKAGT 273 FFWSVVIPHE283 RRILTILQWL293 TLPDHERPSV303 YAFYSEQPDF313 SGHKYGPFGP 323 EMTNPLREID333 KIVGQLMDGL343 KQLKLHRCVN353 VIFVGDHGME363 DVTCDRTEFL 373 SNYLTNVDDI383 TLVPGTLGRI393 RSKFSNNAKY403 DPKAIIAALT413 CKKPDQHFKP 423 YLKQHLPKRL433 HYANNRRIED443 IHLLVERRWH453 VARKPFFQGD474 HGFDNKVNSM 484 QTVFVGYGST494 FKYKTKVPPF504 ENIELYNVMC514 DLLGLKPAPN524 NGTHGSLNHL 534 LRTNTFRPTM544 PEEVTRPNYP554 GIMYLQSDFD564 LGTEERHLLY599 GRPAVLYRTR 609 YDILYHTDFE619 SGYSEIFLMP629 LWTSYTVSKQ639 AEVSSCVRPD656 VRVSPSFSQN 666 CLAYKNDKQM676 SYGFLFPPYL686 SSSPEAKYDA696 FLVTNMVPMY706 PAFKRVWNYF 716 QRVLVKKYAS726 ERNGVNVISG736 PIFDYDYDGL746 HDTEDKIKQY756 VEGSSIPVPT 766 HYYSIITSCL776 DFTQPADKCD786 GPLSVSSFIL796 PHRPDNEESC806 NSSEDESKWV 816 EELMKMHTAR826 VRDIEHLTSL836 DFFRKTSRSY846 PEILTLKTYL856 HTYE |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4NY or .4NY2 or .4NY3 or :34NY;style chemicals stick;color identity;select .A:82 or .A:168 or .A:170 or .A:172 or .A:210 or .A:211 or .A:214 or .A:217 or .A:218 or .A:244 or .A:249 or .A:261 or .A:274 or .A:275 or .A:276 or .A:278 or .A:285 or .A:305 or .A:306 or .A:307 or .A:357 or .A:358 or .A:359 or .A:513; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER82
4.793
ILE168
3.970
SER170
3.270
ASP172
4.551
THR210
3.883
PHE211
4.361
LEU214
3.473
LEU217
3.468
ALA218
3.020
LEU244
4.193
LYS249
4.170
TRP261
4.037
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| Ligand Name: Ziritaxestat | Ligand Info | |||||
| Structure Description | Novel Imidazo[1,2-a]pyridine Derivatives with Potent Autotaxin/ENPP2 Inhibitor Activity | PDB:5MHP | ||||
| Method | X-ray diffraction | Resolution | 2.43 Å | Mutation | Yes | [3] |
| PDB Sequence |
WTNISGSCKG
61 RCFELCRCDN78 LCKSYTSCCH88 DFDELCLKTA98 RGWECTKDRC108 GEVRNEENAC 118 HCSEDCLARG128 DCCTNYQVVC138 KGESHWVDDD148 CEEIKAAECP158 AGFVRPPLII 168 FSVDGFRASY178 MKKGSKVMPN188 IEKLRSCGTH198 SPYMRPVYPT208 KTFPNLYTLA 218 TGLYPESHGI228 VGNSMYDPVF238 DATFHLRGRE248 KFNHRWWGGQ258 PLWITATKQG 268 VKAGTFFWSV278 VIPHERRILT288 ILQWLTLPDH298 ERPSVYAFYS308 EQPDFSGHKY 318 GPFGPEMTNP328 LREIDKIVGQ338 LMDGLKQLKL348 HRCVNVIFVG358 DHGMEDVTCD 368 RTEFLSNYLT378 NVDDITLVPG388 TLGRIRSKFS398 NNAKYDPKAI408 IANLTCKKPD 418 QHFKPYLKQH428 LPKRLHYANN438 RRIEDIHLLV448 ERRWHVARKP458 CFFQGDHGFD 478 NKVNSMQTVF488 VGYGPTFKYK498 TKVPPFENIE508 LYNVMCDLLG518 LKPAPNNGTH 528 GSLNHLLRTF540 RPTMPEEVTR550 PNYPGIMYLQ560 SDFDLGCTCT592 EERHLLYGRP 602 AVLYRTRYDI612 LYHTDFESGY622 SEIFLMPLWT632 SYTVSKQAEV642 SSVPDHLTSC 652 VRPDVRVSPS662 FSQNCLAYKN672 DKQMSYGFLF682 PPYLSSSPEA692 KYDAFLVTNM 702 VPMYPAFKRV712 WNYFQRVLVK722 KYASERNGVN732 VISGPIFDYD742 YDGLHDTEDK 752 IKQYVEGSSI762 PVPTHYYSII772 TSCLDFTQPA782 DKCDGPLSVS792 SFILPHRPDN 802 EESCNSSEDE812 SKWVEELMKM822 HTARVRDIEH832 LTSLDFFRKT842 SRSYPEILTL 852 KTYLHTYE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7NB or .7NB2 or .7NB3 or :37NB;style chemicals stick;color identity;select .A:168 or .A:170 or .A:172 or .A:210 or .A:211 or .A:214 or .A:215 or .A:217 or .A:218 or .A:249 or .A:250 or .A:252 or .A:255 or .A:257 or .A:259 or .A:261 or .A:262 or .A:273 or .A:274 or .A:275 or .A:276 or .A:305 or .A:306 or .A:307 or .A:513; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE168
3.505
SER170
3.502
ASP172
4.986
THR210
3.576
PHE211
3.554
LEU214
3.439
TYR215
3.747
LEU217
4.401
ALA218
4.084
LYS249
3.722
PHE250
3.709
HIS252
3.374
TRP255
3.340
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| Ligand Name: US9670204, 87 N-(6-(1-(3-(dimethylamino)propyl-sulfonyl)piperidin-4-yl)-2-ethylimidazo[1,2-a]pyridin-3-yl)-4-(4-fluorophenyl)-N-methylthiazol-2-amine | Ligand Info | |||||
| Structure Description | Novel Imidazo[1,2-a]pyridine Derivatives with Potent Autotaxin/ENPP2 Inhibitor Activity | PDB:5M7M | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | Yes | [4] |
| PDB Sequence |
GSCKGRCFEL
66 CRCDNLCKSY83 TSCCHDFDEL93 CLKTARGWEC103 TKDRCGEVRN113 EENACHCSED 123 CLARGDCCTN133 YQVVCKGESH143 WVDDDCEEIK153 AAECPAGFVR163 PPLIIFSVDG 173 FRASYMKKGS183 KVMPNIEKLR193 SCGTHSPYMR203 PVYPTKTFPN213 LYTLATGLYP 223 ESHGIVGNSM233 YDPVFDATFH243 LRGREKFNHR253 WWGGQPLWIT263 ATKQGVKAGT 273 FFWSVVIPHE283 RRILTILQWL293 TLPDHERPSV303 YAFYSEQPDF313 SGHKYGPFGP 323 EMTNPLREID333 KIVGQLMDGL343 KQLKLHRCVN353 VIFVGDHGME363 DVTCDRTEFL 373 SNYLTNVDDI383 TLVPGTLGRI393 RSKFSNNAKY403 DPKAIIANLT413 CKKPDQHFKP 423 YLKQHLPKRL433 HYANNRRIED443 IHLLVERRWH453 VARKPLDCFF471 QGDHGFDNKV 481 NSMQTVFVGY491 GPTFKYKTKV501 PPFENIELYN511 VMCDLLGLKP521 APNNGTHGSL 531 NHLLRTNTFR541 PTMPEEVTRP551 NYPGIMYLQS561 DFDLGCTCST592 EERHLLYGRP 602 AVLYRTRYDI612 LYHTDFESGY622 SEIFLMPLWT632 SYTVSKQATS651 CVRPDVRVSP 661 SFSQNCLAYK671 NDKQMSYGFL681 FPPYLSSSPE691 AKYDAFLVTN701 MVPMYPAFKR 711 VWNYFQRVLV721 KKYASERNGV731 NVISGPIFDY741 DYDGLHDTED751 KIKQYVEGSS 761 IPVPTHYYSI771 ITSCLDFTQP781 ADKCDGPLSV791 SSFILPHRPD801 NEESCNSSED 811 ESKWVEELMK821 MHTARVRDIE831 HLTSLDFFRK841 TSRSYPEILT851 LKTYLHTYE |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7HR or .7HR2 or .7HR3 or :37HR;style chemicals stick;color identity;select .A:168 or .A:170 or .A:210 or .A:211 or .A:214 or .A:215 or .A:217 or .A:218 or .A:249 or .A:250 or .A:252 or .A:255 or .A:256 or .A:257 or .A:259 or .A:261 or .A:262 or .A:274 or .A:275 or .A:305 or .A:307 or .A:513; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE168
3.309
SER170
4.243
THR210
4.147
PHE211
3.239
LEU214
3.432
TYR215
3.848
LEU217
3.236
ALA218
4.218
LYS249
3.967
PHE250
3.576
HIS252
3.012
|
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| Ligand Name: 1-Myristoyl-sn-glycerol 3-phosphate | Ligand Info | |||||
| Structure Description | Structural basis for inhibition of human autotaxin by four novel compounds | PDB:4ZG7 | ||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | Yes | [1] |
| PDB Sequence |
ISGSCKGRCF
64 ELQEAGPPDC74 RCDNLCKSYT84 SCCHDFDELC94 LKTARGWECT104 KDRCGEVRNE 114 ENACHCSEDC124 LARGDCCTNY134 QVVCKGESHW144 VDDDCEEIKA154 AECPAGFVRP 164 PLIIFSVDGF174 RASYMKKGSK184 VMPNIEKLRS194 CGTHSPYMRP204 VYPTKTFPNL 214 YTLATGLYPE224 SHGIVGNSMY234 DPVFDATFHL244 RGREKFNHRW254 WGGQPLWITA 264 TKQGVKAGTF274 FWSVVIPHER284 RILTILQWLT294 LPDHERPSVY304 AFYSEQPDFS 314 GHKYGPFGPE324 MTNPLREIDK334 IVGQLMDGLK344 QLKLHRCVNV354 IFVGDHGMED 364 VTCDRTEFLS374 NYLTNVDDIT384 LVPGTLGRIR394 SKFSNNAKYD404 PKAIIAALTC 414 KKPDQHFKPY424 LKQHLPKRLH434 YANNRRIEDI444 HLLVERRWHV454 ARKPLDCFFQ 472 GDHGFDNKVN482 SMQTVFVGYG492 PTFKYKTKVP502 PFENIELYNV512 MCDLLGLKPA 522 PNNGTHGSLN532 HLLRTNTFRP542 TMPEEVTRPN552 YPGIMYLQSD562 FDLGCTCDDE 594 RHLLYGRPAV604 LYRTRYDILY614 HTDFESGYSE624 IFLMPLWTSY634 TVSKQAEVSS 644 VPDHLTSCVR654 PDVRVSPSFS664 QNCLAYKNDK674 QMSYGFLFPP684 YLSSSPEAKY 694 DAFLVTNMVP704 MYPAFKRVWN714 YFQRVLVKKY724 ASERNGVNVI734 SGPIFDYDYD 744 GLHDTEDKIK754 QYVEGSSIPV764 PTHYYSIITS774 CLDFTQPADK784 CDGPLSVSSF 794 ILPHRPDNEE804 SCNSSEDESK814 WVEELMKMHT824 ARVRDIEHLT834 SLDFFRKTSR 844 SYPEILTLKT854 YLHTYE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NKN or .NKN2 or .NKN3 or :3NKN;style chemicals stick;color identity;select .A:168 or .A:170 or .A:172 or .A:209 or .A:210 or .A:211 or .A:214 or .A:217 or .A:218 or .A:231 or .A:244 or .A:249 or .A:260 or .A:261 or .A:274 or .A:275 or .A:278 or .A:305 or .A:307 or .A:312 or .A:316 or .A:359 or .A:360 or .A:475 or .A:513; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE168
3.725
SER170
4.020
ASP172
3.083
LYS209
3.626
THR210
2.374
PHE211
3.628
LEU214
3.603
LEU217
4.363
ALA218
3.991
ASN231
2.760
LEU244
3.874
LYS249
4.811
LEU260
3.912
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| Ligand Name: 3-({6-Chloro-7-Fluoro-2-Methyl-1-[2-Oxo-2-(Spiro[cyclopropane-1,3'-Indol]-1'(2'h)-Yl)ethyl]-1h-Indol-3-Yl}sulfanyl)-2-Fluorobenzoic Acid | Ligand Info | |||||
| Structure Description | Structural basis for inhibition of human autotaxin by four novel compounds | PDB:4ZG7 | ||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | Yes | [1] |
| PDB Sequence |
ISGSCKGRCF
64 ELQEAGPPDC74 RCDNLCKSYT84 SCCHDFDELC94 LKTARGWECT104 KDRCGEVRNE 114 ENACHCSEDC124 LARGDCCTNY134 QVVCKGESHW144 VDDDCEEIKA154 AECPAGFVRP 164 PLIIFSVDGF174 RASYMKKGSK184 VMPNIEKLRS194 CGTHSPYMRP204 VYPTKTFPNL 214 YTLATGLYPE224 SHGIVGNSMY234 DPVFDATFHL244 RGREKFNHRW254 WGGQPLWITA 264 TKQGVKAGTF274 FWSVVIPHER284 RILTILQWLT294 LPDHERPSVY304 AFYSEQPDFS 314 GHKYGPFGPE324 MTNPLREIDK334 IVGQLMDGLK344 QLKLHRCVNV354 IFVGDHGMED 364 VTCDRTEFLS374 NYLTNVDDIT384 LVPGTLGRIR394 SKFSNNAKYD404 PKAIIAALTC 414 KKPDQHFKPY424 LKQHLPKRLH434 YANNRRIEDI444 HLLVERRWHV454 ARKPLDCFFQ 472 GDHGFDNKVN482 SMQTVFVGYG492 PTFKYKTKVP502 PFENIELYNV512 MCDLLGLKPA 522 PNNGTHGSLN532 HLLRTNTFRP542 TMPEEVTRPN552 YPGIMYLQSD562 FDLGCTCDDE 594 RHLLYGRPAV604 LYRTRYDILY614 HTDFESGYSE624 IFLMPLWTSY634 TVSKQAEVSS 644 VPDHLTSCVR654 PDVRVSPSFS664 QNCLAYKNDK674 QMSYGFLFPP684 YLSSSPEAKY 694 DAFLVTNMVP704 MYPAFKRVWN714 YFQRVLVKKY724 ASERNGVNVI734 SGPIFDYDYD 744 GLHDTEDKIK754 QYVEGSSIPV764 PTHYYSIITS774 CLDFTQPADK784 CDGPLSVSSF 794 ILPHRPDNEE804 SCNSSEDESK814 WVEELMKMHT824 ARVRDIEHLT834 SLDFFRKTSR 844 SYPEILTLKT854 YLHTYE
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Click to Show 3D Structure of This Binding Site
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structural Basis for Inhibition of Human Autotaxin by Four Potent Compounds with Distinct Modes of Binding. Mol Pharmacol. 2015 Dec;88(6):982-92. | ||||
| REF 2 | Selective Inhibition of Autotaxin Is Efficacious in Mouse Models of Liver Fibrosis. J Pharmacol Exp Ther. 2017 Jan;360(1):1-13. | ||||
| REF 3 | Discovery of 2-[[2-Ethyl-6-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-8-methylimidazo[1,2-a]pyridin-3-yl]methylamino]-4-(4-fluorophenyl)thiazole-5-carbonitrile (GLPG1690), a First-in-Class Autotaxin Inhibitor Undergoing Clinical Evaluation for the Treatment of Idiopathic Pulmonary Fibrosis. J Med Chem. 2017 May 11;60(9):3580-3590. | ||||
| REF 4 | Discovery, Structure-Activity Relationship, and Binding Mode of an Imidazo[1,2-a]pyridine Series of Autotaxin Inhibitors. J Med Chem. 2017 Sep 14;60(17):7371-7392. | ||||
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