Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T72335 | Target Info | |||
| Target Name | Bacterial Lethal factor (Bact lef) | ||||
| Synonyms | lef; Anthrax lethal toxin endopeptidase component; Anthrax lethal factor; ALF | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | Bact lef | ||||
| Biochemical Class | Peptidase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: N,N'-Bis(4-Amino-2-Methylquinolin-6-Yl)Urea | Ligand Info | |||||
| Structure Description | Crystal Structure of the Anthrax Lethal Factor complexed with Small Molecule Inhibitor NSC 12155 | PDB:1PWP | ||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | No | [1] |
| PDB Sequence |
KTQEEHLKEI
39 MKHIVKIEVK49 GEEAVKKEAA59 EKLLEKVPSD69 VLEMYKAIGG79 KIYIVDGDIT 89 KHISLEALSE99 DKKKIKDIYG109 KDALLHEHYV119 YAKEGYEPVL129 VIQSSEDYVE 139 NTEKALNVYY149 EIGKILSRDI159 LSKINQPYQK169 FLDVLNTIKN179 ASDSDGQDLL 189 FTNQLKEHPT199 DFSVEFLEQN209 SNEVQEVFAK219 AFAYYIEPQH229 RDVLQLYAPE 239 AFNYMDKFNE249 QEINLSLEEL259 KDQRMLSRYE269 KWEKIKQHYQ279 HWSDSLSEEG 289 RGLLKKLQIP299 IEPKKDDIIH309 SLSQEEKELL319 KRIQIDSSDF329 LSTEEKEFLK 339 KLQIDIRDSL349 SNPLSEKEKE374 FLKKLKLDIQ384 PYDINQRLQD394 TGGLIDSPSI 404 NLDVRKQYKR414 DIQNIDALLH424 QSIGSTLYNK434 IYLYENMNIN444 NLTATLGADL 454 VDSTDNTKIN464 RGIFNEFKKN474 FKYSISSNYM484 IVDINERPAL494 DNERLKWRIQ 504 LSPDTRAGYL514 ENGKLILQRN524 IGLEIKDVQI534 IKQSEKEYIR544 IDAKVVPKSK 554 IDTKIQEAQL564 NINQEWNKAL574 GLPKYTKLIT584 FNVHNRYASN594 IVESAYLILN 604 EWKNNIQSDL614 IKKVTNYLVD624 GNGRFVFTDI634 TLPNIAEQYT644 HQDEIYEQVH 654 SKGLYVPESR664 SILLHGPSKG674 VELRNDSEGF684 IHEFGHAVDD694 YAGYLLDKNQ 704 SDLVTNSKKF714 IDIFKEEGSN724 LTSYGRTNEA734 EFFAEAFRLM744 HSTDHAERLK 754 VQKNAPKTFQ764 FINDQIKFII774 NS
|
|||||
|
|
||||||
| Ligand Name: N-(Sulfanylacetyl)Tyrosylprolylmethioninamide | Ligand Info | |||||
| Structure Description | Crystal structure of Anthrax Lethal Factor complexed with Thioacetyl-Tyr-Pro-Met-Amide, a metal-chelating peptidyl small molecule inhibitor | PDB:1PWQ | ||||
| Method | X-ray diffraction | Resolution | 3.52 Å | Mutation | No | [2] |
| PDB Sequence |
ERNKTQEEHL
36 KEIMKHIVKI46 EVKGEEAVKK56 EAAEKLLEKV66 PSDVLEMYKA76 IGGKIYIVDG 86 DITKHISLEA96 LSEDKKKIKD106 IYGKDALLHE116 HYVYAKEGYE126 PVLVIQSSED 136 YVENTEKALN146 VYYEIGKILS156 RDILSKINQP166 YQKFLDVLNT176 IKNASDSDGQ 186 DLLFTNQLKE196 HPTDFSVEFL206 EQNSNEVQEV216 FAKAFAYYIE226 PQHRDVLQLY 236 APEAFNYMDK246 FNEQEINLSL256 EELKDQRMLS266 RYEKWEKIKQ276 HYQHWSDSLS 286 EEGRGLLKKL296 QIPIEPKKDD306 IIHSLSQEEK316 ELLKRIQIDS326 SDFLSTEEKE 336 FLKKLQIDIR346 SNPLSEKEKE374 FLKKLKLDIQ384 PYDINQRLQD394 TGGLIDSPSI 404 NLDVRKQYKR414 DIQNIDALLH424 QSIGSTLYNK434 IYLYENMNIN444 NLTATLGADL 454 VDSTDNTKIN464 RGIFNEFKKN474 FKYSISSNYM484 IVDINERPAL494 DNERLKWRIQ 504 LSPDTRAGYL514 ENGKLILQRN524 IGLEIKDVQI534 IKQSEKEYIR544 IDAKVVPKSK 554 IDTKIQEAQL564 NINQEWNKAL574 GLPKYTKLIT584 FNVHNRYASN594 IVESAYLILN 604 EWKNNIQSDL614 IKKVTNYLVD624 GNGRFVFTDI634 TLPNIAEQYT644 HQDEIYEQVH 654 SKGLYVPESR664 SILLHGPSKG674 VELRNDSEGF684 IHEFGHAVDD694 YAGYLLDKNQ 704 SDLVTNSKKF714 IDIFKEEGSN724 LTSYGRTNEA734 EFFAEAFRLM744 HSTDHAERLK 754 VQKNAPKTFQ764 FINDQIKFII774 NS
|
|||||
|
|
||||||
| Ligand Name: GM6001 | Ligand Info | |||||
| Structure Description | Anthrax toxin lethal factor with bound small molecule inhibitor GM6001 | PDB:4PKW | ||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | Yes | [3] |
| PDB Sequence |
SRYEKWEKIK
275 QHYQHWSDSL285 SEEGRGLLKK295 LQIPIEPKKD305 DIIHSLSQEE315 KELLKRIQID 325 SSDFLSTEEK335 EFLKKLQIDI345 RDLSEKEKEF375 LKKLKLDIQP385 YDINQRLQDT 395 GGLIDSPSIN405 LDVRKQYKRD415 IQNIDALLHQ425 SIGSTLYNKI435 YLYENMNINN 445 LTATLGADLV455 DSTDNTKINR465 GIFNEFKKNF475 KYSISSNYMI485 VDINERPALD 495 NERLKWRIQL505 SPDTRAGYLE515 NGKLILQRNI525 GLEIKDVQII535 KQSEKEYIRI 545 DAKVVPKSKI555 DTKIQEAQLN565 INQEWNKALG575 LPKYTKLITF585 NVHNRYASNI 595 VESAYLILNE605 WKNNIQSDLI615 KKVTNYLVDG625 NGRFVFTDIT635 LPNIAEQYTH 645 QDEIYEQVHS655 KGLYVPESRS665 ILLHGPSKGV675 ELRNDSEGFI685 HEFGHAVDDY 695 AGYLLDKNQS705 DLVTNSKKFI715 DIFKEEGSNL725 TSYGRTNEAE735 FFAEAFRLMH 745 STDHAERLKV755 QKNAPKTFQF765 INDQIKFIIN775 S
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GM6 or .GM62 or .GM63 or :3GM6;style chemicals stick;color identity;select .A:328 or .A:329 or .A:653 or .A:654 or .A:655 or .A:656 or .A:657 or .A:658 or .A:659 or .A:672 or .A:673 or .A:674 or .A:675 or .A:677 or .A:683 or .A:686 or .A:687 or .A:690 or .A:728 or .A:735 or .A:739; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP328
3.183
PHE329
3.383
VAL653
3.546
HIS654
3.437
SER655
3.208
LYS656
2.772
GLY657
2.876
LEU658
3.952
TYR659
4.229
SER672
4.630
LYS673
3.773
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: (2s)-6-[(4-Fluorobenzyl)amino]-2-[(2r)-2-(4-Fluorophenyl)-2-Methoxyethyl]-N-Hydroxyhexanamide | Ligand Info | |||||
| Structure Description | Anthrax Lethal Factor metalloproteinase in complex with the Hydroxamic acid based small molecule PT8421 | PDB:4DV8 | ||||
| Method | X-ray diffraction | Resolution | 1.63 Å | Mutation | No | [4] |
| PDB Sequence |
LSRYEKWEKI
274 KQHYQHWSDS284 LSEEGRGLLK294 KLQIPIEPKK304 DDIIHSLSQE314 EKELLKRIQI 324 DSSDFLSTEE334 KEFLKKLQID344 IRDSLSEEEK354 ELLNRIQVDS364 SNPLSEKEKE 374 FLKKLKLDIQ384 PYDINQRLQD394 TGGLIDSPSI404 NLDVRKQYKR414 DIQNIDALLH 424 QSIGSTLYNK434 IYLYENMNIN444 NLTATLGADL454 VDSTDNTKIN464 RGIFNEFKKN 474 FKYSISSNYM484 IVDINERPAL494 DNERLKWRIQ504 LSPDTRAGYL514 ENGKLILQRN 524 IGLEIKDVQI534 IKQSEKEYIR544 IDAKVVPKSK554 IDTKIQEAQL564 NINQEWNKAL 574 GLPKYTKLIT584 FNVHNRYASN594 IVESAYLILN604 EWKNNIQSDL614 IKKVTNYLVD 624 GNGRFVFTDI634 TLPNIAEQYT644 HQDEIYEQVH654 SKGLYVPESR664 SILLHGPSKG 674 VELRNDSEGF684 IHEFGHAVDD694 YAGYLLDKNQ704 SDLVTNSKKF714 IDIFKEEGSN 724 LTSYGRTNEA734 EFFAEAFRLM744 HSTDHAERLK754 VQKNAPKTFQ764 FINDQIKFII 774 NS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0LX or .0LX2 or .0LX3 or :30LX;style chemicals stick;color identity;select .A:328 or .A:642 or .A:646 or .A:651 or .A:653 or .A:655 or .A:656 or .A:657 or .A:658 or .A:659 or .A:660 or .A:661 or .A:674 or .A:675 or .A:676 or .A:677 or .A:683 or .A:686 or .A:687 or .A:690 or .A:728 or .A:735 or .A:739 or .A:742; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP328
3.719
GLN642
3.698
GLN646
3.403
GLU651
4.007
VAL653
3.564
SER655
3.652
LYS656
3.719
GLY657
2.901
LEU658
3.526
TYR659
3.414
VAL660
3.433
PRO661
4.882
|
|||||
| Ligand Name: (2R)-2-{[(4-Fluoro-3-methylphenyl)sulfonyl]amino}-N-hydroxy-2-tetrahydro-2H-pyran-4-ylacetamide | Ligand Info | |||||
| Structure Description | Structure of B. Anthrax Lethal factor in complex with a hydroxamate inhibitor | PDB:1YQY | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [5] |
| PDB Sequence |
LSRYEKWEKI
274 KQHYQHWSDS284 LSEEGRGLLK294 KLQIPIEPKK304 DDIIHSLSQE314 EKELLKRIQI 324 DSSDFLSTEE334 KEFLKKLQID344 IRDSLSEEEK354 ELLNRIQVDS364 SNPLSEKEKE 374 FLKKLKLDIQ384 PYDINQRLQD394 TGGLIDSPSI404 NLDVRKQYKR414 DIQNIDALLH 424 QSIGSTLYNK434 IYLYENMNIN444 NLTATLGADL454 VDSTDNTKIN464 RGIFNEFKKN 474 FKYSISSNYM484 IVDINERPAL494 DNERLKWRIQ504 LSPDTRAGYL514 ENGKLILQRN 524 IGLEIKDVQI534 IKQSEKEYIR544 IDAKVVPKSK554 IDTKIQEAQL564 NINQEWNKAL 574 GLPKYTKLIT584 FNVHNRYASN594 IVESAYLILN604 EWKNNIQSDL614 IKKVTNYLVD 624 GNGRFVFTDI634 TLPNIAEQYT644 HQDEIYEQVH654 SKGLYVPESR664 SILLHGPSKG 674 VELRNDSEGF684 IHEFGHAVDD694 YAGYLLDKNQ704 SDLVTNSKKF714 IDIFKEEGSN 724 LTSYGRTNEA734 EFFAEAFRLM744 HSTDHAERLK754 VQKNAPKTFQ764 FINDQIKFII 774 NSLV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .915 or .9152 or .9153 or :3915;style chemicals stick;color identity;select .A:328 or .A:329 or .A:653 or .A:655 or .A:656 or .A:657 or .A:658 or .A:659 or .A:674 or .A:675 or .A:677 or .A:682 or .A:683 or .A:686 or .A:687 or .A:690 or .A:728 or .A:735 or .A:739 or .A:742; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP328
3.489
PHE329
4.552
VAL653
3.718
SER655
3.192
LYS656
3.227
GLY657
2.780
LEU658
3.572
TYR659
4.378
GLY674
4.326
VAL675
3.521
|
|||||
| Ligand Name: N~2~-[(4-Fluoro-3-Methylphenyl)sulfonyl]-N-Hydroxy-N~2~-Methyl-D-Alaninamide | Ligand Info | |||||
| Structure Description | Anthrax toxin lethal factor with hydroxamic acid inhibitor | PDB:5D1S | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [6] |
| PDB Sequence |
LSRYEKWEKI
274 KQHYQHWSDS284 LSEEGRGLLK294 KLQIPIEPKK304 DDIIHSLSQE314 EKELLKRIQI 324 DSSDFLSTEE334 KEFLKKLQID344 IRDSLSEEEK354 ELLNRINPLS369 EKEKEFLKKL 379 KLDIQPYDIN389 QRLQDTGGLI399 DSPSINLDVR409 KQYKRDIQNI419 DALLHQSIGS 429 TLYNKIYLYE439 NMNINNLTAT449 LGADLVDSTD459 NTKINRGIFN469 EFKKNFKYSI 479 SSNYMIVDIN489 ERPALDNERL499 KWRIQLSPDT509 RAGYLENGKL519 ILQRNIGLEI 529 KDVQIIKQSE539 KEYIRIDAKV549 VPKSKIDTKI559 QEAQLNINQE569 WNKALGLPKY 579 TKLITFNVHN589 RYASNIVESA599 YLILNEWKNN609 IQSDLIKKVT619 NYLVDGNGRF 629 VFTDITLPNI639 AEQYTHQDEI649 YEQVHSKGLY659 VPESRSILLH669 GPSKGVELRN 679 DSEGFIHEFG689 HAVDDYAGYL699 LDKNQSDLVT709 NSKKFIDIFK719 EEGSNLTSYG 729 RTNEAEFFAE739 AFRLMHSTDH749 AERLKVQKNA759 PKTFQFINDQ769 IKFIINS |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .56Q or .56Q2 or .56Q3 or :356Q;style chemicals stick;color identity;select .A:328 or .A:653 or .A:655 or .A:656 or .A:657 or .A:658 or .A:659 or .A:673 or .A:674 or .A:675 or .A:676 or .A:677 or .A:682 or .A:683 or .A:686 or .A:687 or .A:690 or .A:728 or .A:735 or .A:739 or .A:742; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP328
4.323
VAL653
4.605
SER655
3.424
LYS656
2.943
GLY657
2.791
LEU658
3.967
TYR659
4.279
LYS673
4.914
GLY674
3.498
VAL675
3.177
GLU676
4.535
|
|||||
| Ligand Name: N~2~-Benzyl-N~2~-[(4-Fluoro-3-Methylphenyl)sulfonyl]-N-Hydroxy-D-Alaninamide | Ligand Info | |||||
| Structure Description | Anthrax toxin lethal factor with bound small molecule inhibitor 10 | PDB:4PKR | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [3] |
| PDB Sequence |
RYEKWEKIKQ
276 HYQHWSDSLS286 EEGRGLLKKL296 QIPIEPKKDD306 IIHSLSQEEK316 ELLKRIQIDS 326 SDFLSTEEKE336 FLKKLQIDIR346 DSLSEELSEK371 EKEFLKKLKL381 DIQPYDINQR 391 LQDTGGLIDS401 PSINLDVRKQ411 YKRDIQNIDA421 LLHQSIGSTL431 YNKIYLYENM 441 NINNLTATLG451 ADLVDSTDNT461 KINRGIFNEF471 KKNFKYSISS481 NYMIVDINER 491 PALDNERLKW501 RIQLSPDTRA511 GYLENGKLIL521 QRNIGLEIKD531 VQIIKQSEKE 541 YIRIDAKVVP551 KSKIDTKIQE561 AQLNINQEWN571 KALGLPKYTK581 LITFNVHNRY 591 ASNIVESAYL601 ILNEWKNNIQ611 SDLIKKVTNY621 LVDGNGRFVF631 TDITLPNIAE 641 QYTHQDEIYE651 QVHSKGLYVP661 ESRSILLHGP671 SKGVELRNDS681 EGFIHEFGHA 691 VDDYAGYLLD701 KNQSDLVTNS711 KKFIDIFKEE721 GSNLTSYGRT731 NEAEFFAEAF 741 RLMHSTDHAE751 RLKVQKNAPK761 TFQFINDQIK771 FIINS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2ZL or .2ZL2 or .2ZL3 or :32ZL;style chemicals stick;color identity;select .A:328 or .A:653 or .A:655 or .A:656 or .A:657 or .A:658 or .A:659 or .A:674 or .A:675 or .A:676 or .A:677 or .A:682 or .A:683 or .A:686 or .A:687 or .A:690 or .A:728 or .A:735 or .A:739 or .A:742; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP328
3.356
VAL653
4.299
SER655
3.124
LYS656
3.183
GLY657
2.892
LEU658
3.897
TYR659
4.294
GLY674
4.162
VAL675
4.310
GLU676
3.892
|
|||||
| Ligand Name: N~2~-[3-(Aminomethyl)benzyl]-N~2~-[(4-Fluoro-3-Methylphenyl)sulfonyl]-N-Hydroxy-D-Alaninamide | Ligand Info | |||||
| Structure Description | Anthrax toxin lethal factor with hydroxamic acid inhibitor | PDB:5D1T | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [6] |
| PDB Sequence |
RYEKWEKIKQ
276 HYQHWSDSLS286 EEGRGLLKKL296 QIPIEPKKDD306 IIHSLSQEEK316 ELLKRIQIDS 326 SDFLSTEEKE336 FLKKLQIDIL368 SEKEKEFLKK378 LKLDIQPYDI388 NQRLQDTGGL 398 IDSPSINLDV408 RKQYKRDIQN418 IDALLHQSIG428 STLYNKIYLY438 ENMNINNLTA 448 TLGADLVDST458 DNTKINRGIF468 NEFKKNFKYS478 ISSNYMIVDI488 NERPALDNER 498 LKWRIQLSPD508 TRAGYLENGK518 LILQRNIGLE528 IKDVQIIKQS538 EKEYIRIDAK 548 VVPKSKIDTK558 IQEAQLNINQ568 EWNKALGLPK578 YTKLITFNVH588 NRYASNIVES 598 AYLILNEWKN608 NIQSDLIKKV618 TNYLVDGNGR628 FVFTDITLPN638 IAEQYTHQDE 648 IYEQVHSKGL658 YVPESRSILL668 HGPSKGVELR678 NDSEGFIHEF688 GHAVDDYAGY 698 LLDKNQSDLV708 TNSKKFIDIF718 KEEGSNLTSY728 GRTNEAEFFA738 EAFRLMHSTD 748 HAERLKVQKN758 APKTFQFIND768 QIKFIINS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .56R or .56R2 or .56R3 or :356R;style chemicals stick;color identity;select .A:328 or .A:329 or .A:653 or .A:654 or .A:655 or .A:656 or .A:657 or .A:658 or .A:659 or .A:674 or .A:675 or .A:676 or .A:677 or .A:682 or .A:683 or .A:686 or .A:687 or .A:690 or .A:728 or .A:735 or .A:739 or .A:742; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP328
3.297
PHE329
4.178
VAL653
4.461
HIS654
3.731
SER655
3.175
LYS656
2.921
GLY657
2.716
LEU658
4.138
TYR659
4.446
GLY674
4.079
VAL675
3.738
|
|||||
| Ligand Name: N~2~-[(4-Fluoro-3-Methylphenyl)sulfonyl]-N-Hydroxy-N~2~-(Pyridin-3-Ylmethyl)-D-Alaninamide | Ligand Info | |||||
| Structure Description | Anthrax toxin lethal factor with bound small molecule inhibitor 11 | PDB:4PKS | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [3] |
| PDB Sequence |
RYEKWEKIKQ
276 HYQHWSDSLS286 EEGRGLLKKL296 QIPIEPKKDD306 IIHSLSQEEK316 ELLKRIQIDS 326 SDFLSTEEKE336 FLKKLQIDIE370 KEKEFLKKLK380 LDIQPYDINQ390 RLQDTGGLID 400 SPSINLDVRK410 QYKRDIQNID420 ALLHQSIGST430 LYNKIYLYEN440 MNINNLTATL 450 GADLVDSTDN460 TKINRGIFNE470 FKKNFKYSIS480 SNYMIVDINE490 RPALDNERLK 500 WRIQLSPDTR510 AGYLENGKLI520 LQRNIGLEIK530 DVQIIKQSEK540 EYIRIDAKVV 550 PKSKIDTKIQ560 EAQLNINQEW570 NKALGLPKYT580 KLITFNVHNR590 YASNIVESAY 600 LILNEWKNNI610 QSDLIKKVTN620 YLVDGNGRFV630 FTDITLPNIA640 EQYTHQDEIY 650 EQVHSKGLYV660 PESRSILLHG670 PSKGVELRND680 SEGFIHEFGH690 AVDDYAGYLL 700 DKNQSDLVTN710 SKKFIDIFKE720 EGSNLTSYGR730 TNEAEFFAEA740 FRLMHSTDHA 750 ERLKVQKNAP760 KTFQFINDQI770 KFIINS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .30H or .30H2 or .30H3 or :330H;style chemicals stick;color identity;select .A:328 or .A:329 or .A:653 or .A:655 or .A:656 or .A:657 or .A:658 or .A:659 or .A:674 or .A:675 or .A:676 or .A:677 or .A:682 or .A:683 or .A:686 or .A:687 or .A:690 or .A:728 or .A:735 or .A:739 or .A:742; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP328
3.595
PHE329
3.386
VAL653
4.298
SER655
3.178
LYS656
3.069
GLY657
2.693
LEU658
3.816
TYR659
4.250
GLY674
4.055
VAL675
3.770
GLU676
4.091
|
|||||
| Ligand Name: N~2~-[(4-Fluoro-3-Methylphenyl)sulfonyl]-N-Hydroxy-N~2~-(2-Methylpropyl)-D-Valinamide | Ligand Info | |||||
| Structure Description | Anthrax toxin lethal factor with ligand-induced binding pocket | PDB:4XM6 | ||||
| Method | X-ray diffraction | Resolution | 2.35 Å | Mutation | Yes | [7] |
| PDB Sequence |
SRYEKWEKIK
275 QHYQHWSDSL285 SEEGRGLLKK295 LQIPIEPKKD305 DIIHSLSQEE315 KELLKRIQID 325 SSLSTEEKEF337 LKKLQIDLSE370 KEKEFLKKLK380 LDIQPYDINQ390 RLQDTGGLID 400 SPSINLDVRK410 QYKRDIQNID420 ALLHQSIGST430 LYNKIYLYEN440 MNINNLTATL 450 GADLVDSTDN460 TKINRGIFNE470 FKKNFKYSIS480 SNYMIVDINE490 RPALDNERLK 500 WRIQLSPDTR510 AGYLENGKLI520 LQRNIGLEIK530 DVQIIKQSEK540 EYIRIDAKVV 550 PKSKIDTKIQ560 EAQLNINQEW570 NKALGLPKYT580 KLITFNVHNR590 YASNIVESAY 600 LILNEWKNNI610 QSDLIKKVTN620 YLVDGNGRFV630 FTDITLPNIA640 EQYTHQDEIY 650 EQVHSKGLYV660 PESRSILLHG670 PSKGVELRND680 SEGFIHEFGH690 AVDDYAGYLL 700 DKNQSDLVTN710 SKKFIDIFKE720 EGSNLTSYGR730 TNEAEFFAEA740 FRLMHSTDHA 750 ERLKVQKNAP760 KTFQFINDQI770 KFIINS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .41R or .41R2 or .41R3 or :341R;style chemicals stick;color identity;select .A:655 or .A:656 or .A:657 or .A:658 or .A:659 or .A:668 or .A:673 or .A:674 or .A:675 or .A:677 or .A:679 or .A:680 or .A:682 or .A:683 or .A:684 or .A:686 or .A:687 or .A:690 or .A:728 or .A:735 or .A:739; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER655
3.263
LYS656
3.069
GLY657
2.745
LEU658
3.798
TYR659
4.185
LEU668
3.574
LYS673
4.996
GLY674
3.438
VAL675
3.038
LEU677
3.415
ASN679
3.842
|
|||||
| Ligand Name: N~2~-(3-Aminobenzyl)-N~2~-[(4-Fluoro-3-Methylphenyl)sulfonyl]-N-Hydroxy-D-Alaninamide | Ligand Info | |||||
| Structure Description | Anthrax toxin lethal factor with bound small molecule inhibitor 15 | PDB:4PKU | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | Yes | [3] |
| PDB Sequence |
SRYEKWEKIK
275 QHYQHWSDSL285 SEEGRGLLKK295 LQIPIEPKKD305 DIIHSLSQEE315 KELLKRIQID 325 SSDFLSTEEK335 EFLKKLQIDP367 LSEKEKEFLK377 KLKLDIQPYD387 INQRLQDTGG 397 LIDSPSINLD407 VRKQYKRDIQ417 NIDALLHQSI427 GSTLYNKIYL437 YENMNINNLT 447 ATLGADLVDS457 TDNTKINRGI467 FNEFKKNFKY477 SISSNYMIVD487 INERPALDNE 497 RLKWRIQLSP507 DTRAGYLENG517 KLILQRNIGL527 EIKDVQIIKQ537 SEKEYIRIDA 547 KVVPKSKIDT557 KIQEAQLNIN567 QEWNKALGLP577 KYTKLITFNV587 HNRYASNIVE 597 SAYLILNEWK607 NNIQSDLIKK617 VTNYLVDGNG627 RFVFTDITLP637 NIAEQYTHQD 647 EIYEQVHSKG657 LYVPESRSIL667 LHGPSKGVEL677 RNDSEGFIHE687 FGHAVDDYAG 697 YLLDKNQSDL707 VTNSKKFIDI717 FKEEGSNLTS727 YGRTNEAEFF737 AEAFRLMHST 747 DHAERLKVQK757 NAPKTFQFIN767 DQIKFIINS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .30P or .30P2 or .30P3 or :330P;style chemicals stick;color identity;select .A:328 or .A:329 or .A:653 or .A:654 or .A:655 or .A:656 or .A:657 or .A:658 or .A:659 or .A:674 or .A:675 or .A:676 or .A:677 or .A:682 or .A:683 or .A:686 or .A:687 or .A:690 or .A:728 or .A:735 or .A:739 or .A:742; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP328
3.285
PHE329
4.366
VAL653
4.378
HIS654
3.416
SER655
3.107
LYS656
2.953
GLY657
2.863
LEU658
4.122
TYR659
4.600
GLY674
4.137
VAL675
3.539
|
|||||
| Ligand Name: N~2~-[(4-Fluoro-3-Methylphenyl)sulfonyl]-N-Hydroxy-N~2~-(4-Nitrobenzyl)-D-Alaninamide | Ligand Info | |||||
| Structure Description | Anthrax toxin lethal factor with bound small molecule inhibitor 13 | PDB:4PKT | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | Yes | [3] |
| PDB Sequence |
LSRYEKWEKI
274 KQHYQHWSDS284 LSEEGRGLLK294 KLQIPIEPKK304 DDIIHSLSQE314 EKELLKRIQI 324 DSSDFLSTEE334 KEFLKKLQID344 IRDSSSNPLS369 EKEKEFLKKL379 KLDIQPYDIN 389 QRLQDTGGLI399 DSPSINLDVR409 KQYKRDIQNI419 DALLHQSIGS429 TLYNKIYLYE 439 NMNINNLTAT449 LGADLVDSTD459 NTKINRGIFN469 EFKKNFKYSI479 SSNYMIVDIN 489 ERPALDNERL499 KWRIQLSPDT509 RAGYLENGKL519 ILQRNIGLEI529 KDVQIIKQSE 539 KEYIRIDAKV549 VPKSKIDTKI559 QEAQLNINQE569 WNKALGLPKY579 TKLITFNVHN 589 RYASNIVESA599 YLILNEWKNN609 IQSDLIKKVT619 NYLVDGNGRF629 VFTDITLPNI 639 AEQYTHQDEI649 YEQVHSKGLY659 VPESRSILLH669 GPSKGVELRN679 DSEGFIHEFG 689 HAVDDYAGYL699 LDKNQSDLVT709 NSKKFIDIFK719 EEGSNLTSYG729 RTNEAEFFAE 739 AFRLMHSTDH749 AERLKVQKNA759 PKTFQFINDQ769 IKFIINSLV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .30O or .30O2 or .30O3 or :330O;style chemicals stick;color identity;select .A:325 or .A:327 or .A:328 or .A:335 or .A:655 or .A:656 or .A:657 or .A:658 or .A:659 or .A:674 or .A:675 or .A:676 or .A:677 or .A:682 or .A:683 or .A:686 or .A:687 or .A:690 or .A:728 or .A:735 or .A:739 or .A:742; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP325
3.999
SER327
2.863
ASP328
3.382
LYS335
2.599
SER655
3.620
LYS656
3.092
GLY657
2.784
LEU658
3.923
TYR659
4.398
GLY674
3.966
VAL675
3.181
|
|||||
| Ligand Name: N~2~-[4-(Aminomethyl)benzyl]-N~2~-[(4-Fluoro-3-Methylphenyl)sulfonyl]-N-Hydroxy-D-Alaninamide | Ligand Info | |||||
| Structure Description | Anthrax toxin lethal factor with bound small molecule inhibitor 16 | PDB:4PKV | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | Yes | [3] |
| PDB Sequence |
ALSRYEKWEK
273 IKQHYQHWSD283 SLSEEGRGLL293 KKLQIPIEPK303 KDDIIHSLSQ313 EEKELLKRIQ 323 IDSSDFLSTE333 EKEFLKKLQI343 DIRDSLSEEE353 KELLNRIQVD363 SSNPLSEKEK 373 EFLKKLKLDI383 QPYDINQRLQ393 DTGGLIDSPS403 INLDVRKQYK413 RDIQNIDALL 423 HQSIGSTLYN433 KIYLYENMNI443 NNLTATLGAD453 LVDSTDNTKI463 NRGIFNEFKK 473 NFKYSISSNY483 MIVDINERPA493 LDNERLKWRI503 QLSPDTRAGY513 LENGKLILQR 523 NIGLEIKDVQ533 IIKQSEKEYI543 RIDAKVVPKS553 KIDTKIQEAQ563 LNINQEWNKA 573 LGLPKYTKLI583 TFNVHNRYAS593 NIVESAYLIL603 NEWKNNIQSD613 LIKKVTNYLV 623 DGNGRFVFTD633 ITLPNIAEQY643 THQDEIYEQV653 HSKGLYVPES663 RSILLHGPSK 673 GVELRNDSEG683 FIHEFGHAVD693 DYAGYLLDKN703 QSDLVTNSKK713 FIDIFKEEGS 723 NLTSYGRTNE733 AEFFAEAFRL743 MHSTDHAERL753 KVQKNAPKTF763 QFINDQIKFI 773 INSLV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .30R or .30R2 or .30R3 or :330R;style chemicals stick;color identity;select .A:325 or .A:327 or .A:328 or .A:653 or .A:655 or .A:656 or .A:657 or .A:658 or .A:659 or .A:674 or .A:675 or .A:676 or .A:677 or .A:683 or .A:686 or .A:687 or .A:690 or .A:728 or .A:735 or .A:739 or .A:742; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP325
3.974
SER327
3.501
ASP328
3.457
VAL653
4.365
SER655
3.451
LYS656
3.003
GLY657
2.800
LEU658
4.109
TYR659
4.504
GLY674
4.459
VAL675
3.069
|
|||||
| Ligand Name: N~2~-[(4-Fluoro-3-Methylphenyl)sulfonyl]-N-Hydroxy-D-Alaninamide | Ligand Info | |||||
| Structure Description | Anthrax toxin lethal factor with bound small molecule inhibitor MK-31 | PDB:4WF6 | ||||
| Method | X-ray diffraction | Resolution | 2.65 Å | Mutation | Yes | [6] |
| PDB Sequence |
SRYEKWEKIK
275 QHYQHWSDSL285 SEEGRGLLKK295 LQIPIEPKKD305 DIIHSLSQEE315 KELLKRIQID 325 SSDFLSTEEK335 EFLKKLQIDI345 RDSLSEEEKE355 LLNPLSEKEK373 EFLKKLKLDI 383 QPYDINQRLQ393 DTGGLIDSPS403 INLDVRKQYK413 RDIQNIDALL423 HQSIGSTLYN 433 KIYLYENMNI443 NNLTATLGAD453 LVDSTDNTKI463 NRGIFNEFKK473 NFKYSISSNY 483 MIVDINERPA493 LDNERLKWRI503 QLSPDTRAGY513 LENGKLILQR523 NIGLEIKDVQ 533 IIKQSEKEYI543 RIDAKVVPKS553 KIDTKIQEAQ563 LNINQEWNKA573 LGLPKYTKLI 583 TFNVHNRYAS593 NIVESAYLIL603 NEWKNNIQSD613 LIKKVTNYLV623 DGNGRFVFTD 633 ITLPNIAEQY643 THQDEIYEQV653 HSKGLYVPES663 RSILLHGPSK673 GVELRNDSEG 683 FIHEFGHAVD693 DYAGYLLDKN703 QSDLVTNSKK713 FIDIFKEEGS723 NLTSYGRTNE 733 AEFFAEAFRL743 MHSTDHAERL753 KVQKNAPKTF763 QFINDQIKFI773 INS |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .407 or .4072 or .4073 or :3407;style chemicals stick;color identity;select .A:328 or .A:653 or .A:655 or .A:656 or .A:657 or .A:658 or .A:659 or .A:674 or .A:675 or .A:677 or .A:682 or .A:683 or .A:686 or .A:687 or .A:690 or .A:728 or .A:735 or .A:739 or .A:742; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-Hydroxy-N~2~-{[3-(Methoxymethyl)phenyl]sulfonyl}-N~2~-(2-Methylpropyl)-D-Valinamide | Ligand Info | |||||
| Structure Description | Anthrax toxin lethal factor with ligand-induced binding pocket | PDB:4XM8 | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | Yes | [7] |
| PDB Sequence |
SRYEKWEKIK
275 QHYQHWSDSL285 SEEGRGLLKK295 LQIPIEPKKD305 DIIHSLSQEE315 KELLKRIQID 325 SSSTEEKEFL338 KKLQIDIRDS348 LSEEEKELLN358 PLSEKEKEFL376 KKLKLDIQPY 386 DINQRLQDTG396 GLIDSPSINL406 DVRKQYKRDI416 QNIDALLHQS426 IGSTLYNKIY 436 LYENMNINNL446 TATLGADLVD456 STDNTKINRG466 IFNEFKKNFK476 YSISSNYMIV 486 DINERPALDN496 ERLKWRIQLS506 PDTRAGYLEN516 GKLILQRNIG526 LEIKDVQIIK 536 QSEKEYIRID546 AKVVPKSKID556 TKIQEAQLNI566 NQEWNKALGL576 PKYTKLITFN 586 VHNRYASNIV596 ESAYLILNEW606 KNNIQSDLIK616 KVTNYLVDGN626 GRFVFTDITL 636 PNIAEQYTHQ646 DEIYEQVHSK656 GLYVPESRSI666 LLHGPSKGVE676 LRNDSEGFIH 686 EFGHAVDDYA696 GYLLDKNQSD706 LVTNSKKFID716 IFKEEGSNLT726 SYGRTNEAEF 736 FAEAFRLMHS746 TDHAERLKVQ756 KNAPKTFQFI766 NDQIKFIINS776 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .41T or .41T2 or .41T3 or :341T;style chemicals stick;color identity;select .A:653 or .A:655 or .A:656 or .A:657 or .A:658 or .A:659 or .A:668 or .A:674 or .A:675 or .A:677 or .A:678 or .A:679 or .A:680 or .A:683 or .A:686 or .A:687 or .A:690 or .A:728 or .A:735 or .A:739; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL653
4.995
SER655
3.119
LYS656
3.051
GLY657
3.129
LEU658
4.102
TYR659
4.555
LEU668
4.073
GLY674
3.538
VAL675
3.258
LEU677
3.458
|
|||||
| Ligand Name: N~2~-[(4-Fluoro-3-Methoxyphenyl)sulfonyl]-N-Hydroxy-N~2~-(2-Methylpropyl)-D-Valinamide | Ligand Info | |||||
| Structure Description | Anthrax toxin lethal factor with ligand-induced binding pocket | PDB:4XM7 | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | Yes | [7] |
| PDB Sequence |
LSRYEKWEKI
274 KQHYQHWSDS284 LSEEGRGLLK294 KLQIPIEPKK304 DDIIHSLSQE314 EKELLKRIQI 324 DSSDFLSTEE334 KEFLKKLQID344 IRDEEEKELL357 NRIQVDSSNP367 LSEKEKEFLK 377 KLKLDIQPYD387 INQRLQDTGG397 LIDSPSINLD407 VRKQYKRDIQ417 NIDALLHQSI 427 GSTLYNKIYL437 YENMNINNLT447 ATLGADLVDS457 TDNTKINRGI467 FNEFKKNFKY 477 SISSNYMIVD487 INERPALDNE497 RLKWRIQLSP507 DTRAGYLENG517 KLILQRNIGL 527 EIKDVQIIKQ537 SEKEYIRIDA547 KVVPKSKIDT557 KIQEAQLNIN567 QEWNKALGLP 577 KYTKLITFNV587 HNRYASNIVE597 SAYLILNEWK607 NNIQSDLIKK617 VTNYLVDGNG 627 RFVFTDITLP637 NIAEQYTHQD647 EIYEQVHSKG657 LYVPESRSIL667 LHGPSKGVEL 677 RNDSEGFIHE687 FGHAVDDYAG697 YLLDKNQSDL707 VTNSKKFIDI717 FKEEGSNLTS 727 YGRTNEAEFF737 AEAFRLMHST747 DHAERLKVQK757 NAPKTFQFIN767 DQIKFIINSL 777
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .41S or .41S2 or .41S3 or :341S;style chemicals stick;color identity;select .A:328 or .A:655 or .A:656 or .A:657 or .A:658 or .A:659 or .A:668 or .A:674 or .A:675 or .A:677 or .A:679 or .A:680 or .A:683 or .A:684 or .A:686 or .A:687 or .A:690 or .A:728 or .A:735 or .A:739; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP328
4.043
SER655
2.889
LYS656
3.181
GLY657
3.239
LEU658
3.948
TYR659
4.536
LEU668
3.120
GLY674
3.426
VAL675
3.451
LEU677
3.306
|
|||||
| Ligand Name: N~2~-(6-Aminohexyl)-N~2~-[(4-Fluoro-3-Methylphenyl)sulfonyl]-N-Hydroxy-D-Alaninamide | Ligand Info | |||||
| Structure Description | Anthrax toxin lethal factor with hydroxamic acid inhibitor | PDB:5D1U | ||||
| Method | X-ray diffraction | Resolution | 2.85 Å | Mutation | Yes | [6] |
| PDB Sequence |
RYEKWEKIKQ
276 HYQHWSDSLS286 EEGRGLLKKL296 QIPIEPKKDD306 IIHSLSQEEK316 ELLKRIQIDS 326 SDFLSTEEKE336 FLKKLQIDIL368 SEKEKEFLKK378 LKLDIQPYDI388 NQRLQDTGGL 398 IDSPSINLDV408 RKQYKRDIQN418 IDALLHQSIG428 STLYNKIYLY438 ENMNINNLTA 448 TLGADLVDST458 DNTKINRGIF468 NEFKKNFKYS478 ISSNYMIVDI488 NERPALDNER 498 LKWRIQLSPD508 TRAGYLENGK518 LILQRNIGLE528 IKDVQIIKQS538 EKEYIRIDAK 548 VVPKSKIDTK558 IQEAQLNINQ568 EWNKALGLPK578 YTKLITFNVH588 NRYASNIVES 598 AYLILNEWKN608 NIQSDLIKKV618 TNYLVDGNGR628 FVFTDITLPN638 IAEQYTHQDE 648 IYEQVHSKGL658 YVPESRSILL668 HGPSKGVELR678 NDSEGFIHEF688 GHAVDDYAGY 698 LLDKNQSDLV708 TNSKKFIDIF718 KEEGSNLTSY728 GRTNEAEFFA738 EAFRLMHSTD 748 HAERLKVQKN758 APKTFQFIND768 QIKFIINS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .56P or .56P2 or .56P3 or :356P;style chemicals stick;color identity;select .A:328 or .A:653 or .A:655 or .A:656 or .A:657 or .A:658 or .A:659 or .A:674 or .A:675 or .A:677 or .A:682 or .A:683 or .A:686 or .A:687 or .A:690 or .A:728 or .A:735 or .A:739 or .A:742; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Identification of small molecule inhibitors of anthrax lethal factor. Nat Struct Mol Biol. 2004 Jan;11(1):67-72. | ||||
| REF 2 | The structural basis for substrate and inhibitor selectivity of the anthrax lethal factor. Nat Struct Mol Biol. 2004 Jan;11(1):60-6. | ||||
| REF 3 | Anthrax toxin lethal factor domain 3 is highly mobile and responsive to ligand binding. Acta Crystallogr D Biol Crystallogr. 2014 Nov;70(Pt 11):2813-22. | ||||
| REF 4 | Antidotes to anthrax lethal factor intoxication. Part 3: Evaluation of core structures and further modifications to the C2-side chain. Bioorg Med Chem Lett. 2012 Mar 15;22(6):2242-6. | ||||
| REF 5 | Anthrax lethal factor inhibition. Proc Natl Acad Sci U S A. 2005 May 31;102(22):7958-63. | ||||
| REF 6 | Probing the S2' Subsite of the Anthrax Toxin Lethal Factor Using Novel N-Alkylated Hydroxamates. J Med Chem. 2015 Nov 12;58(21):8723-33. | ||||
| REF 7 | Ligand-induced expansion of the S1' site in the anthrax toxin lethal factor. FEBS Lett. 2015 Dec 21;589(24 Pt B):3836-41. | ||||
If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.