Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T98430 | Target Info | |||
| Target Name | Alpha-L-iduronidase (IDUA) | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | IDUA | ||||
| Biochemical Class | Glycosyl hydrolase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: (1R,2R,3R,4S,6S)-6-amino-2,3,4-trihydroxycyclohexane-1-carboxylic acid | Ligand Info | |||||
| Structure Description | New Irreversible a-l-Iduronidase Inhibitors and Activity-Based Probes | PDB:6I6R | ||||
| Method | X-ray diffraction | Resolution | 2.02 Å | Mutation | No | [1] |
| PDB Sequence |
EAPHLVQVDA
36 ARALWPLRRF46 WRSTGFCPPL56 YVLSWDQQLN73 LAYVGAVPHR83 GIKQVRTHWL 93 LELVTTRGLS108 YNFTHLDGYL118 DLLRENQLLP128 GFELMGSASG138 HFTDFEDKQQ 148 VFEWKDLVSS158 LARRYIGRYG168 LAHVSKWNFE178 TWNEPDHHDF188 DNVSMTMQGF 198 LNYYDACSEG208 LRAASPALRL218 GGPGDSFHTP228 PRSPLSWGLL238 RHCHDGTNFF 248 TGEAGVRLDY258 ISLHRKGARS268 SISILEQEKV278 VAQQIRQLFP288 KFADTPIYND 298 EADPLVGWSL308 PQPWRADVTY318 AAMVVKVIAQ328 HQNLLLAAFP342 YALLSNDNAF 352 LSYHPHPFAQ362 RTLTARFQVN372 NTRPPHVQLL382 RKPVLTAMGL392 LALLDEEQLW 402 AEVSQAGTVL412 DSNHTVGVLA422 SAHRPQGPAD432 AWRAAVLIYA442 SDDTRAHPNR 452 SVAVTLRLRG462 VPPGPGLVYV472 TRYLDNGLCS482 PDGEWRRLGR492 PVFPTAEQFR 502 RMRAAEDPVA512 AAPRPLPAGG522 RLTLRPALRL532 PSLLLVHVCA542 RPEKPPGQVT 552 RLRALPLTQG562 QLVLVWSDEH572 VGSKCLWTYE582 IQFSQAYTPV595 SRKPSTFNLF 605 VFSPDTGAVS615 GSYRVRALDY625 WARPGPFSDP635 VPYLEVP
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| Ligand Name: 2-deoxy-2-fluoro-alpha-L-idopyranuronosyl fluoride | Ligand Info | |||||
| Structure Description | Crystal structure of human alpha-L-iduronidase complex with 2-deoxy-2-fluoro-alpha-L-idopyranosyluronic acid fluoride | PDB:4KH2 | ||||
| Method | X-ray diffraction | Resolution | 2.36 Å | Mutation | No | [2] |
| PDB Sequence |
APHLVQVDAA
37 RALWPLRRFW47 RSTGFCPPYV65 LSWDQQLNLA75 YVGAVPHRGI85 KQVRTHWLLE 95 LVTTLSYNFT112 HLDGYLDLLR122 ENQLLPGFEL132 MGSASGHFTD142 FEDKQQVFEW 152 KDLVSSLARR162 YIGRYGLAHV172 SKWNFETWNE182 PDHHDFDNVS192 MTMQGFLNYY 202 DACSEGLRAA212 SPALRLGGPG222 DSFHTPPRSP232 LSWGLLRHCH242 DGTNFFTGEA 252 GVRLDYISLH262 RKGARSSISI272 LEQEKVVAQQ282 IRQLFPKFAD292 TPIYNDEADP 302 LVGWSLPQPW312 RADVTYAAMV322 VKVIAQHQNL332 LLANTTSAFP342 YALLSNDNAF 352 LSYHPHPFAQ362 RTLTARFQVN372 NTRPPHVQLL382 RKPVLTAMGL392 LALLDEEQLW 402 AEVSQAGTVL412 DSNHTVGVLA422 SAHRPQGPAD432 AWRAAVLIYA442 SDDTRAHPNR 452 SVAVTLRLRG462 VPPGPGLVYV472 TRYLDNGLCS482 PDGEWRRLGR492 PVFPTAEQFR 502 RMRAAEDPVA512 AAPRPLPAGG522 RLTLRPALRL532 PSLLLVHVCA542 RPEKPPGQVT 552 RLRALPLTQG562 QLVLVWSDEH572 VGSKCLWTYE582 IQFSQDYTPV595 SRKPSTFNLF 605 VFSPDTGAVS615 GSYRVRALDY625 WARPGPFSDP635 VPYLE
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| Ligand Name: (1~{R},2~{R},3~{R},4~{S},5~{S},6~{R})-7-methyl-3,4,5-tris(oxidanyl)-7-azabicyclo[4.1.0]heptane-2-carboxylic acid | Ligand Info | |||||
| Structure Description | New Irreversible a-l-Iduronidase Inhibitors and Activity-Based Probes | PDB:6I6X | ||||
| Method | X-ray diffraction | Resolution | 2.39 Å | Mutation | No | [1] |
| PDB Sequence |
> Chain A
EAPHLVQVDA 36 ARALWPLRRF46 WRSTGFCPPL56 PHSYVLSWDQ70 QLNLAYVGAV80 PHRGIKQVRT 90 HWLLELVTTR100 GSTGRGLSYN110 FTHLDGYLDL120 LRENQLLPGF130 ELMGSASGHF 140 TDFEDKQQVF150 EWKDLVSSLA160 RRYIGRYGLA170 HVSKWNFETW180 NEPDHHDFDN 190 VSMTMQGFLN200 YYDACSEGLR210 AASPALRLGG220 PGDSFHTPPR230 SPLSWGLLRH 240 CHDGTNFFTG250 EAGVRLDYIS260 LHRKGARSSI270 SILEQEKVVA280 QQIRQLFPKF 290 ADTPIYNDEA300 DPLVGWSLPQ310 PWRADVTYAA320 MVVKVIAQHQ330 NLLLAAFPYA 344 LLSNDNAFLS354 YHPHPFAQRT364 LTARFQVNNT374 RPPHVQLLRK384 PVLTAMGLLA 394 LLDEEQLWAE404 VSQAGTVLDS414 NHTVGVLASA424 HRPQGPADAW434 RAAVLIYASD 444 DTRAHPNRSV454 AVTLRLRGVP464 PGPGLVYVTR474 YLDNGLCSPD484 GEWRRLGRPV 494 FPTAEQFRRM504 RAAEDPVAAA514 PRPLPAGGRL524 TLRPALRLPS534 LLLVHVCARP 544 EKPPGQVTRL554 RALPLTQGQL564 VLVWSDEHVG574 SKCLWTYEIQ584 FSQAYTPVSR 597 KPSTFNLFVF607 SPDTGAVSGS617 YRVRALDYWA627 RPGPFSDPVP637 YLEVP > Chain B EAPHLVQVDA 36 ARALWPLRRF46 WRSTGFCPPL56 YVLSWDQQLN73 LAYVGAVPHR83 GIKQVRTHWL 93 LELVTTLSYN110 FTHLDGYLDL120 LRENQLLPGF130 ELMGSASGHF140 TDFEDKQQVF 150 EWKDLVSSLA160 RRYIGRYGLA170 HVSKWNFETW180 NEPDHHDFDN190 VSMTMQGFLN 200 YYDACSEGLR210 AASPALRLGG220 PGDSFHTPPR230 SPLSWGLLRH240 CHDGTNFFTG 250 EAGVRLDYIS260 LHRKGARSSI270 SILEQEKVVA280 QQIRQLFPKF290 ADTPIYNDEA 300 DPLVGWSLPQ310 PWRADVTYAA320 MVVKVIAQHQ330 NLLLAFPYAL345 LSNDNAFLSY 355 HPHPFAQRTL365 TARFQVNNTR375 PPHVQLLRKP385 VLTAMGLLAL395 LDEEQLWAEV 405 SQAGTVLDSN415 HTVGVLASAH425 RPQGPADAWR435 AAVLIYASDD445 TRAHPNRSVA 455 VTLRLRGVPP465 GPGLVYVTRY475 LDNGLCSPDG485 EWRRLGRPVF495 PTAEQFRRMR 505 AAEDPVAAAP515 RPLPAGGRLT525 LRPALRLPSL535 LLVHVCARPE545 KPPGQVTRLR 555 ALPLTQGQLV565 LVWSDEHVGS575 KCLWTYEIQF585 SQDGKAYTPV595 SRKPSTFNLF 605 VFSPDTGAVS615 GSYRVRALDY625 WARPGPFSDP635 VPYLEVP
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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 .H6B or .H6B2 or .H6B3 or :3H6B;style chemicals stick;color identity;select .A:53 or .A:89 or .A:91 or .A:181 or .A:182 or .A:185 or .A:262 or .A:264 or .A:299 or .A:301 or .A:303 or .A:304 or .A:305 or .A:306 or .A:349 or .A:352 or .A:363 or .B:53 or .B:89 or .B:91 or .B:181 or .B:182 or .B:185 or .B:262 or .B:264 or .B:299 or .B:301 or .B:303 or .B:304 or .B:305 or .B:306 or .B:349 or .B:352 or .B:363; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
CYS53[A]
3.892
ARG89[A]
4.959
HIS91[A]
3.146
ASN181[A]
2.700
GLU182[A]
3.185
HIS185[A]
4.715
HIS262[A]
4.595
LYS264[A]
3.156
GLU299[A]
2.543
ASP301[A]
4.140
LEU303[A]
4.716
VAL304[A]
3.496
GLY305[A]
2.692
TRP306[A]
2.753
ASP349[A]
2.667
PHE352[A]
3.711
ARG363[A]
2.669
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| Ligand Name: alpha-L-idopyranuronic acid | Ligand Info | |||||
| Structure Description | Crystal structure of human alpha-L-iduronidase complex with alpha-L-iduronic acid | PDB:4OBR | ||||
| Method | X-ray diffraction | Resolution | 2.46 Å | Mutation | No | [3] |
| PDB Sequence |
APHLVQVDAA
37 RALWPLRRFW47 RSTGFCPPYV65 LSWDQQLNLA75 YVGAVPHRGI85 KQVRTHWLLE 95 LVTTLSYNFT112 HLDGYLDLLR122 ENQLLPGFEL132 MGSASGHFTD142 FEDKQQVFEW 152 KDLVSSLARR162 YIGRYGLAHV172 SKWNFETWNE182 PDHHDFDNVS192 MTMQGFLNYY 202 DACSEGLRAA212 SPALRLGGPG222 DSFHTPPRSP232 LSWGLLRHCH242 DGTNFFTGEA 252 GVRLDYISLH262 RKGARSSISI272 LEQEKVVAQQ282 IRQLFPKFAD292 TPIYNDEADP 302 LVGWSLPQPW312 RADVTYAAMV322 VKVIAQHQNL332 LLANTTSAFP342 YALLSNDNAF 352 LSYHPHPFAQ362 RTLTARFQVN372 NTRPPHVQLL382 RKPVLTAMGL392 LALLDEEQLW 402 AEVSQAGTVL412 DSNHTVGVLA422 SAHRPQGPAD432 AWRAAVLIYA442 SDDTRAHPNR 452 SVAVTLRLRG462 VPPGPGLVYV472 TRYLDNGLCS482 PDGEWRRLGR492 PVFPTAEQFR 502 RMRAAEDPVA512 AAPRPLPAGG522 RLTLRPALRL532 PSLLLVHVCA542 RPEKPPGQVT 552 RLRALPLTQG562 QLVLVWSDEH572 VGSKCLWTYE582 IQFSQDYTPV595 SRKPSTFNLF 605 VFSPDTGAVS615 GSYRVRALDY625 WARPGPFSDP635 VPYLE
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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 .IDR or .IDR2 or .IDR3 or :3IDR;style chemicals stick;color identity;select .A:52 or .A:53 or .A:91 or .A:181 or .A:182 or .A:262 or .A:264 or .A:299 or .A:301 or .A:303 or .A:304 or .A:305 or .A:306 or .A:349 or .A:352 or .A:363; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: (2r,3r,4r,5s)-3,4,5-Trihydroxypiperidine-2-Carboxylic Acid | Ligand Info | |||||
| Structure Description | Crystal structure of human alpha-L-iduronidase complex with [2R,3R,4R,5S]-2-carboxy-3,4,5-trihydroxy-piperidine | PDB:4KGL | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [2] |
| PDB Sequence |
APHLVQVDAA
37 RALWPLRRFW47 RSTGFCPPYV65 LSWDQQLNLA75 YVGAVPHRGI85 KQVRTHWLLE 95 LVTTLSYNFT112 HLDGYLDLLR122 ENQLLPGFEL132 MGSASGHFTD142 FEDKQQVFEW 152 KDLVSSLARR162 YIGRYGLAHV172 SKWNFETWNE182 PDHHDFDNVS192 MTMQGFLNYY 202 DACSEGLRAA212 SPALRLGGPG222 DSFHTPPRSP232 LSWGLLRHCH242 DGTNFFTGEA 252 GVRLDYISLH262 RKGARSSISI272 LEQEKVVAQQ282 IRQLFPKFAD292 TPIYNDEADP 302 LVGWSLPQPW312 RADVTYAAMV322 VKVIAQHQNL332 LLANTTSAFP342 YALLSNDNAF 352 LSYHPHPFAQ362 RTLTARFQVN372 NTRPPHVQLL382 RKPVLTAMGL392 LALLDEEQLW 402 AEVSQAGTVL412 DSNHTVGVLA422 SAHRPQGPAD432 AWRAAVLIYA442 SDDTRAHPNR 452 SVAVTLRLRG462 VPPGPGLVYV472 TRYLDNGLCS482 PDGEWRRLGR492 PVFPTAEQFR 502 RMRAAEDPVA512 AAPRPLPAGG522 RLTLRPALRL532 PSLLLVHVCA542 RPEKPPGQVT 552 RLRALPLTQG562 QLVLVWSDEH572 VGSKCLWTYE582 IQFSQDYTPV595 SRKPSTFNLF 605 VFSPDTGAVS615 GSYRVRALDY625 WARPGPFSDP635 VPYLE
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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 .IDJ or .IDJ2 or .IDJ3 or :3IDJ;style chemicals stick;color identity;select .A:52 or .A:53 or .A:91 or .A:181 or .A:182 or .A:262 or .A:264 or .A:299 or .A:301 or .A:303 or .A:304 or .A:305 or .A:306 or .A:349 or .A:352 or .A:363; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 5-Fluoro-Alpha-L-Idopyranosyluronic Acid Fluoride | Ligand Info | |||||
| Structure Description | Crystal structure of human alpha-L-iduronidase complex with 5-fluoro-alpha-L-idopyranosyluronic acid fluoride | PDB:4KGJ | ||||
| Method | X-ray diffraction | Resolution | 2.99 Å | Mutation | No | [2] |
| PDB Sequence |
APHLVQVDAA
37 RALWPLRRFW47 RSTGFCPPYV65 LSWDQQLNLA75 YVGAVPHRGI85 KQVRTHWLLE 95 LVTTLSYNFT112 HLDGYLDLLR122 ENQLLPGFEL132 MGSASGHFTD142 FEDKQQVFEW 152 KDLVSSLARR162 YIGRYGLAHV172 SKWNFETWNE182 PDHHDFDNVS192 MTMQGFLNYY 202 DACSEGLRAA212 SPALRLGGPG222 DSFHTPPRSP232 LSWGLLRHCH242 DGTNFFTGEA 252 GVRLDYISLH262 RKGARSSISI272 LEQEKVVAQQ282 IRQLFPKFAD292 TPIYNDEADP 302 LVGWSLPQPW312 RADVTYAAMV322 VKVIAQHQNL332 LLANTTSAFP342 YALLSNDNAF 352 LSYHPHPFAQ362 RTLTARFQVN372 NTRPPHVQLL382 RKPVLTAMGL392 LALLDEEQLW 402 AEVSQAGTVL412 DSNHTVGVLA422 SAHRPQGPAD432 AWRAAVLIYA442 SDDTRAHPNR 452 SVAVTLRLRG462 VPPGPGLVYV472 TRYLDNGLCS482 PDGEWRRLGR492 PVFPTAEQFR 502 RMRAAEDPVA512 AAPRPLPAGG522 RLTLRPALRL532 PSLLLVHVCA542 RPEKPPGQVT 552 RLRALPLTQG562 QLVLVWSDEH572 VGSKCLWTYE582 IQFSQDYTPV595 SRKPSTFNLF 605 VFSPDTGAVS615 GSYRVRALDY625 WARPGPFSDP635 VPYLE
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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 .IDF or .IDF2 or .IDF3 or :3IDF;style chemicals stick;color identity;select .A:53 or .A:91 or .A:181 or .A:182 or .A:262 or .A:264 or .A:299 or .A:301 or .A:303 or .A:304 or .A:305 or .A:306 or .A:349 or .A:352 or .A:363; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | New Irreversible Alpha-l-Iduronidase Inhibitors and Activity-Based Probes. Chemistry. 2018 Dec 17;24(71):19081-19088. | ||||
| REF 2 | Insights into mucopolysaccharidosis I from the structure and action of Alpha-L-iduronidase. Nat Chem Biol. 2013 Nov;9(11):739-45. | ||||
| REF 3 | Crystal structure of human alpha-L-iduronidase complex with alpha-L-iduronic acid | ||||
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