Target Binding Site Detail
| 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 | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | GM6001 | Ligand Info | |||
| Canonical SMILES | CC(C)CC(CC(=O)NO)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC | ||||
| InChI | 1S/C20H28N4O4/c1-12(2)8-13(10-18(25)24-28)19(26)23-17(20(27)21-3)9-14-11-22-16-7-5-4-6-15(14)16/h4-7,11-13,17,22,28H,8-10H2,1-3H3,(H,21,27)(H,23,26)(H,24,25)/t13-,17+/m1/s1 | ||||
| InChIKey | NITYDPDXAAFEIT-DYVFJYSZSA-N | ||||
| PubChem Compound ID | 132519 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 1PWU Crystal Structure of Anthrax Lethal Factor complexed with (3-(N-hydroxycarboxamido)-2-isobutylpropanoyl-Trp-methylamide), a known small molecule inhibitor of matrix metalloproteases. | ||||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | Yes | [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 SEEEKELLNR359 IQVDSSNPLS369 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 DSEGFIHCFG 689 HAVDDYAGYL699 LDKNQSDLVT709 NSKKFIDIFK719 EEGSNLTSYG729 RTNEAEFFAE 739 AFRLMHSTDH749 AERLKVQKNA759 PKTFQFINDQ769 IKFIINS
|
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|
|
ASP328
3.527
PHE329
3.901
LYS380
4.559
VAL653
4.403
HIS654
2.851
SER655
2.958
LYS656
2.794
GLY657
2.904
LEU658
3.706
TYR659
4.049
SER672
3.704
|
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| PDB ID: 4PKW Anthrax toxin lethal factor with bound small molecule inhibitor GM6001 | ||||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | Yes | [2] |
| 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
|
|||||
|
|
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
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | The structural basis for substrate and inhibitor selectivity of the anthrax lethal factor. Nat Struct Mol Biol. 2004 Jan;11(1):60-6. | ||||
| REF 2 | 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. | ||||
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