Binding Site Information of Target

Content Navigation (  All   None )                                      
Target General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T16769 Target Info
Target Name X-linked inhibitor of apoptosis protein (XIAP)
Synonyms hILP; hIAP3; hIAP-3; Xlinked IAP; X-linked IAP; RING-type E3 ubiquitin transferase XIAP; Inhibitor of apoptosis protein 3; ILP; IAPlike protein; IAP3; IAP-like protein; IAP-3; E3 ubiquitinprotein ligase XIAP; E3 ubiquitin-protein ligase XIAP; Baculoviral IAP repeatcontaining protein 4; Baculoviral IAP repeat-containing protein 4; BIRC4; API3
Target Type Clinical trial Target
Gene Name XIAP
Biochemical Class Acyltransferase
UniProt ID
XIAP_HUMAN
Drug Binding Sites of Target  Top
Ligand Name: PMID25980951-Compound-16 Ligand Info
Structure Description Crystal structure of XIAP BIR3 with T3256336 PDB:4HY0
Method X-ray diffraction Resolution 2.84 Å Mutation No [1]
PDB Sequence
TNLPRNPSMA
263
DYEARIFTFG
273
TWIYSVNKEQ
283
LARAGFYALG
293
EGDKVKCFHC
303

GGGLTDWKPS
313
EDPWEQHAKW
323
YPGCKYLLEQ
333
KGQEYINNIH
343
LTHSLE
Residue
Distance (Å)
LEU292
3.724
LYS297
3.650
VAL298
3.956
LYS299
4.122
GLY306
3.027
LEU307
3.572
THR308
2.775
Residue
Distance (Å)
ASP309
3.353
TRP310
3.878
LYS311
3.808
GLU314
2.638
GLN319
3.143
TRP323
3.297
TYR324
3.091
Ligand Name: (3~{S},6~{S},7~{S},9~{a}~{S})-~{N}-[(4-~{tert}-butylphenyl)methyl]-7-(hydroxymethyl)-6-[[(2~{S})-2-(methylamino)butanoyl]amino]-5-oxidanylidene-1,2,3,6,7,8,9,9~{a}-octahydropyrrolo[1,2-a]azepine-3-carboxamide Ligand Info
Structure Description Crystal structure of XIAP-BIR3 in complex with a cIAP1-selective SM PDB:6EY2
Method X-ray diffraction Resolution 2.70 Å Mutation No [2]
PDB Sequence
TNLPRNPSMA
263
DYEARIFTFG
273
TWIYSVNKEQ
283
LARAGFYALG
293
EGDKVKCFHC
303

GGGLTDWKPS
313
EDPWEQHAKW
323
YPGCKYLLEQ
333
KGQEYINNIH
343
LTHSLEECL
Residue
Distance (Å)
LEU292
3.312
LYS297
3.798
VAL298
4.707
LYS299
3.631
GLY304
3.634
GLY305
4.442
GLY306
2.897
LEU307
3.679
Residue
Distance (Å)
THR308
3.047
ASP309
3.403
TRP310
3.493
LYS311
4.382
GLU314
2.745
GLN319
3.507
TRP323
3.207
TYR324
3.700
Ligand Name: (3S,6S,7R,9aS)-6-{[(2S)-2-aminobutanoyl]amino}-7-(aminomethyl)-N-(diphenylmethyl)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide Ligand Info
Structure Description Crystal Structure of XIAP BIR3 domain in complex with a Smac-mimetic compound, Smac010 PDB:3CM2
Method X-ray diffraction Resolution 2.50 Å Mutation No [3]
PDB Sequence
TNLPRNPSMA
263
DYEARIFTFG
273
TWIYSVNKEQ
283
LARAGFYALG
293
EGDKVKCFHC
303

GGGLTDWKPS
313
EDPWEQHAKW
323
YPGCKYLLEQ
333
KGQEYINNIH
343
LTHSLEECLV
353

RT
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .X23 or .X232 or .X233 or :3X23;style chemicals stick;color identity;select .D:292 or .D:297 or .D:298 or .D:299 or .D:306 or .D:307 or .D:308 or .D:309 or .D:310 or .D:311 or .D:314 or .D:319 or .D:323 or .D:324; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
LEU292
3.473
LYS297
3.595
VAL298
3.351
LYS299
4.535
GLY306
3.570
LEU307
3.402
THR308
2.858
Residue
Distance (Å)
ASP309
3.434
TRP310
3.411
LYS311
4.510
GLU314
2.787
GLN319
3.638
TRP323
3.159
TYR324
4.185
Ligand Name: (3S,6S,7S,9aS)-6-{[(2S)-2-aminobutanoyl]amino}-N-(diphenylmethyl)-7-(hydroxymethyl)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide Ligand Info
Structure Description Crystal structure of XIAP BIR3 domain in complex with a Smac-mimetic compound, Smac005 PDB:3CLX
Method X-ray diffraction Resolution 2.70 Å Mutation No [3]
PDB Sequence
TNLPRNPSMA
263
DYEARIFTFG
273
TWIYSVNKEQ
283
LARAGFYALG
293
EGDKVKCFHC
303

GGGLTDWKPS
313
EDPWEQHAKW
323
YPGCKYLLEQ
333
KGQEYINNIH
343
LTHSLEECLV
353

R
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .X22 or .X222 or .X223 or :3X22;style chemicals stick;color identity;select .D:292 or .D:297 or .D:298 or .D:299 or .D:306 or .D:307 or .D:308 or .D:309 or .D:310 or .D:311 or .D:314 or .D:319 or .D:323 or .D:324; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
LEU292
4.364
LYS297
3.619
VAL298
4.676
LYS299
4.543
GLY306
2.708
LEU307
3.483
THR308
2.908
Residue
Distance (Å)
ASP309
3.483
TRP310
3.939
LYS311
4.472
GLU314
3.151
GLN319
3.884
TRP323
3.177
TYR324
3.405
Click to View More Binding Site Information of This Target and Ligand Pair
Ligand Name: 1-[6-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-3,3-dimethyl-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2~{R},5~{R})-5-methyl-2-[[(3~{R})-3-methylmorpholin-4-yl]methyl]piperazin-4-ium-1-yl]ethanone Ligand Info
Structure Description XIAP in complex with small molecule PDB:5OQW
Method X-ray diffraction Resolution 2.31 Å Mutation No [4]
PDB Sequence
NFPNSTNLPR
258
NPSMADYEAR
268
IFTFGTWIYS
278
VNKEQLARAG
288
FYALGEGDKV
298

KCFHCGGGLT
308
DWKPSEDPWE
318
QHAKWYPGCK
328
YLLEQKGQEY
338
INNIHLTHSL
348

EECLVR
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .A4E or .A4E2 or .A4E3 or :3A4E;style chemicals stick;color identity;select .A:292 or .A:297 or .A:298 or .A:299 or .A:306 or .A:307 or .A:308 or .A:309 or .A:310 or .A:311 or .A:314 or .A:319 or .A:323 or .A:324; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
LEU292
3.230
LYS297
3.914
VAL298
2.565
LYS299
3.033
GLY306
3.139
LEU307
2.688
THR308
1.731
Residue
Distance (Å)
ASP309
2.377
TRP310
2.826
LYS311
4.095
GLU314
2.038
GLN319
2.674
TRP323
2.659
TYR324
2.190
Ligand Name: 1-[3,3-Dimethyl-6-(Phenylmethyl)-2~{h}-Pyrrolo[3,2-C]pyridin-1-Yl]-2-[(2~{r},5~{r})-5-Methyl-2-[(4-Methylpyrazol-1-Yl)methyl]piperazin-4-Ium-1-Yl]ethanone Ligand Info
Structure Description Small Molecule inhibitors of IAP PDB:5M6E
Method X-ray diffraction Resolution 2.32 Å Mutation No [5]
PDB Sequence
MNFPNSTNLP
257
RNPSMADYEA
267
RIFTFGTWIY
277
SVNKEQLARA
287
GFYALGEGDK
297

VKCFHCGGGL
307
TDWKPSEDPW
317
EQHAKWYPGC
327
KYLLEQKGQE
337
YINNIHLTHS
347

LEECLV
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7HT or .7HT2 or .7HT3 or :37HT;style chemicals stick;color identity;select .A:248 or .A:292 or .A:297 or .A:298 or .A:299 or .A:306 or .A:307 or .A:308 or .A:309 or .A:310 or .A:311 or .A:314 or .A:319 or .A:323 or .A:324; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
MET248
3.143
LEU292
2.973
LYS297
3.542
VAL298
2.909
LYS299
3.804
GLY306
3.450
LEU307
3.044
THR308
1.991
Residue
Distance (Å)
ASP309
2.479
TRP310
2.934
LYS311
4.092
GLU314
1.905
GLN319
2.553
TRP323
2.738
TYR324
2.729
Ligand Name: 1-[[(2~{r},5~{r})-1-[2-[3,3-Dimethyl-6-(Phenylmethyl)-2~{h}-Pyrrolo[3,2-B]pyridin-1-Yl]-2-Oxidanylidene-Ethyl]-5-Methyl-Piperazin-4-Ium-2-Yl]methyl]pyrrolidin-2-One Ligand Info
Structure Description Small Molecule inhibitors of IAP PDB:5M6M
Method X-ray diffraction Resolution 2.37 Å Mutation No [5]
PDB Sequence
MNFPNSTNLP
257
RNPSMADYEA
267
RIFTFGTWIY
277
SVNKEQLARA
287
GFYALGEGDK
297

VKCFHCGGGL
307
TDWKPSEDPW
317
EQHAKWYPGC
327
KYLLEQKGQE
337
YINNIHLTHS
347

LEEC
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7H8 or .7H82 or .7H83 or :37H8;style chemicals stick;color identity;select .A:248 or .A:292 or .A:297 or .A:298 or .A:299 or .A:306 or .A:307 or .A:308 or .A:309 or .A:310 or .A:311 or .A:314 or .A:319 or .A:323 or .A:324; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
MET248
4.812
LEU292
2.932
LYS297
3.589
VAL298
2.639
LYS299
3.532
GLY306
3.328
LEU307
2.890
THR308
1.871
Residue
Distance (Å)
ASP309
2.419
TRP310
2.707
LYS311
3.839
GLU314
1.727
GLN319
2.503
TRP323
2.613
TYR324
2.784
Ligand Name: 1-[3,3-Dimethyl-6-(Phenylmethyl)-2~{h}-Pyrrolo[3,2-B]pyridin-1-Yl]-2-[(2~{r},5~{r})-2-(Methoxymethyl)-5-Methyl-Piperazin-4-Ium-1-Yl]ethanone Ligand Info
Structure Description Small Molecule inhibitors of IAP PDB:5M6F
Method X-ray diffraction Resolution 2.39 Å Mutation No [5]
PDB Sequence
MNFPNSTNLP
257
RNPSMADYEA
267
RIFTFGTWIY
277
SVNKEQLARA
287
GFYALGEGDK
297

VKCFHCGGGL
307
TDWKPSEDPW
317
EQHAKWYPGC
327
KYLLEQKGQE
337
YINNIHLTHS
347

LEECL
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7HU or .7HU2 or .7HU3 or :37HU;style chemicals stick;color identity;select .A:292 or .A:297 or .A:298 or .A:299 or .A:306 or .A:307 or .A:308 or .A:309 or .A:310 or .A:311 or .A:314 or .A:319 or .A:323 or .A:324; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
LEU292
2.985
LYS297
3.661
VAL298
2.630
LYS299
3.403
GLY306
3.306
LEU307
2.902
THR308
1.766
Residue
Distance (Å)
ASP309
2.288
TRP310
2.784
LYS311
2.588
GLU314
1.847
GLN319
2.520
TRP323
2.690
TYR324
2.745
Ligand Name: 1-[3,3-Dimethyl-6-(Phenylmethyl)-2~{h}-Pyrrolo[3,2-B]pyridin-1-Yl]-2-[(2~{r},5~{r})-5-Methyl-2-Morpholin-4-Ylcarbonyl-Piperazin-4-Ium-1-Yl]ethanone Ligand Info
Structure Description Small Molecule inhibitors of IAP PDB:5M6H
Method X-ray diffraction Resolution 2.50 Å Mutation No [5]
PDB Sequence
MNFPNSTNLP
257
RNPSMADYEA
267
RIFTFGTWIY
277
SVNKEQLARA
287
GFYALGEGDK
297

VKCFHCGGGL
307
TDWKPSEDPW
317
EQHAKWYPGC
327
KYLLEQKGQE
337
YINNIHLTHS
347

LEEC
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7J6 or .7J62 or .7J63 or :37J6;style chemicals stick;color identity;select .A:292 or .A:297 or .A:298 or .A:299 or .A:306 or .A:307 or .A:308 or .A:309 or .A:310 or .A:311 or .A:314 or .A:319 or .A:323 or .A:324; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
LEU292
2.863
LYS297
3.596
VAL298
2.535
LYS299
3.323
GLY306
3.293
LEU307
2.648
THR308
1.857
Residue
Distance (Å)
ASP309
2.462
TRP310
2.790
LYS311
2.751
GLU314
1.799
GLN319
2.505
TRP323
2.661
TYR324
2.703
Ligand Name: 1-[6-[(4-Fluorophenyl)methyl]-3,3-Dimethyl-2~{h}-Pyrrolo[3,2-B]pyridin-1-Yl]-2-[(2~{r},5~{r})-5-Methyl-2-[[(3~{r})-3-Methylmorpholin-4-Yl]methyl]piperazin-4-Ium-1-Yl]ethanone Ligand Info
Structure Description Small Molecule inhibitors of IAP PDB:5M6L
Method X-ray diffraction Resolution 2.61 Å Mutation No [5]
PDB Sequence
MNFPNSTNLP
257
RNPSMADYEA
267
RIFTFGTWIY
277
SVNKEQLARA
287
GFYALGEGDK
297

VKCFHCGGGL
307
TDWKPSEDPW
317
EQHAKWYPGC
327
KYLLEQKGQE
337
YINNIHLTHS
347

LEECL
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7H9 or .7H92 or .7H93 or :37H9;style chemicals stick;color identity;select .A:248 or .A:292 or .A:297 or .A:298 or .A:299 or .A:306 or .A:307 or .A:308 or .A:309 or .A:310 or .A:311 or .A:314 or .A:319 or .A:323 or .A:324; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
MET248
4.489
LEU292
2.731
LYS297
3.436
VAL298
2.697
LYS299
3.439
GLY306
3.452
LEU307
2.740
THR308
1.867
Residue
Distance (Å)
ASP309
2.587
TRP310
2.792
LYS311
2.863
GLU314
1.680
GLN319
2.400
TRP323
2.632
TYR324
2.796
Ligand Name: (3s,6s,7r,9as)-6-{[(2s)-2-Aminobutanoyl]amino}-7-(2-Aminoethyl)-N-(Diphenylmethyl)-5-Oxooctahydro-1h-Pyrrolo[1,2-A]azepine-3-Carboxamide Ligand Info
Structure Description Crystal structure of XIAP BIR3 domain in complex with a Smac-mimetic compound PDB:3EYL
Method X-ray diffraction Resolution 3.00 Å Mutation No [6]
PDB Sequence
TNLPRNPSMA
263
DYEARIFTFG
273
TWIYSVNKEQ
283
LARAGFYALG
293
EGDKVKCFHC
303

GGGLTDWKPS
313
EDPWEQHAKW
323
YPGCKYLLEQ
333
KGQEYINNIH
343
LTHSLEECLV
353

R
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .SMK or .SMK2 or .SMK3 or :3SMK;style chemicals stick;color identity;select .A:292 or .A:297 or .A:298 or .A:299 or .A:306 or .A:307 or .A:308 or .A:309 or .A:310 or .A:311 or .A:314 or .A:319 or .A:323 or .A:324; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
LEU292
3.391
LYS297
3.716
VAL298
3.367
LYS299
4.520
GLY306
3.168
LEU307
3.296
THR308
2.903
Residue
Distance (Å)
ASP309
2.862
TRP310
3.852
LYS311
4.211
GLU314
3.059
GLN319
3.596
TRP323
3.351
TYR324
3.359
Ligand Name: 1,1'-{hexa-2,4-diyne-1,6-diylbis[oxy{(2S,3R)-2-[(N-methyl-L-alanyl)amino]-1-oxobutane-3,1-diyl}(2S)pyrrolidine-1,2-diylmethanediyl]}bis[5-(phenylsulfanyl)-1H-tetrazole] Ligand Info
Structure Description Crystal structure of XIAP-BIR3 in complex with a bivalent compound PDB:3G76
Method X-ray diffraction Resolution 3.00 Å Mutation No [7]
PDB Sequence
NSTNLPRNPS
261
MADYEARIFT
271
FGTWIYSVNK
281
EQLARAGFYA
291
LGEGDKVKCF
301

HCGGGLTDWK
311
PSEDPWEQHA
321
KWYPGCKYLL
331
EQKGQEYINN
341
IHLTHSL
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CZ3 or .CZ32 or .CZ33 or :3CZ3;style chemicals stick;color identity;select .A:292 or .A:297 or .A:298 or .A:299 or .A:306 or .A:307 or .A:308 or .A:309 or .A:310 or .A:311 or .A:314 or .A:319 or .A:323 or .A:324; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
LEU292
3.218
LYS297
3.816
VAL298
3.291
LYS299
3.891
GLY306
3.388
LEU307
3.552
THR308
2.758
Residue
Distance (Å)
ASP309
3.653
TRP310
3.696
LYS311
3.926
GLU314
2.625
GLN319
3.023
TRP323
2.790
TYR324
3.421
Ligand Name: (3s,6s,7s,9as,3's,6's,7's,9a's)-N,N'-(Benzene-1,4-Diylbis{butane-4,1-Diyl-1h-1,2,3-Triazole-1,4-Diyl[(S)-Phenylmethanediyl]})bis[7-(Hydroxymethyl)-6-{[(2s)-2-(Methylamino)butanoyl]amino}-5-Oxooctahydro-1h-Pyrrolo[1,2-A]azepine-3-Carboxamide] Ligand Info
Structure Description XIAP-BIR3 in complex with a potent divalent Smac mimetic PDB:4EC4
Method X-ray diffraction Resolution 3.30 Å Mutation No [8]
PDB Sequence
SDRNFPNSTN
255
LPRNPSMADY
265
EARIFTFGTW
275
IYSVNKEQLA
285
RAGFYALGEG
295

DKVKCFHCGG
305
GLTDWKPSED
315
PWEQHAKWYP
325
GCKYLLEQKG
335
QEYINNIHLT
345

HSLEECLVR
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0O6 or .0O62 or .0O63 or :30O6;style chemicals stick;color identity;select .A:249 or .A:251 or .A:292 or .A:297 or .A:298 or .A:299 or .A:306 or .A:307 or .A:308 or .A:309 or .A:310 or .A:311 or .A:314 or .A:319 or .A:323 or .A:324; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
ASN249
3.489
PRO251
4.105
LEU292
3.727
LYS297
3.667
VAL298
3.878
LYS299
4.266
GLY306
2.961
LEU307
3.289
Residue
Distance (Å)
THR308
3.038
ASP309
3.083
TRP310
3.694
LYS311
3.666
GLU314
2.806
GLN319
3.614
TRP323
3.415
TYR324
3.892
Ligand Name: 3,6,9,12,15,18-Hexaoxaicosane-1,20-diol Ligand Info
Structure Description XIAP-BIR3 in complex with a potent divalent Smac mimetic PDB:4EC4
Method X-ray diffraction Resolution 3.30 Å Mutation No [8]
PDB Sequence
SDRNFPNSTN
255
LPRNPSMADY
265
EARIFTFGTW
275
IYSVNKEQLA
285
RAGFYALGEG
295

DKVKCFHCGG
305
GLTDWKPSED
315
PWEQHAKWYP
325
GCKYLLEQKG
335
QEYINNIHLT
345

HSLEECLVR
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .P33 or .P332 or .P333 or :3P33;style chemicals stick;color identity;select .A:250 or .A:251 or .A:322 or .A:323 or .A:325 or .A:326 or .A:340 or .A:343; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PHE250
4.223
PRO251
4.211
LYS322
3.733
TRP323
3.398
Residue
Distance (Å)
PRO325
3.264
GLY326
4.696
ASN340
4.196
HIS343
3.645
Ligand Name: (S)-1-((S)-3,3-Dimethyl-2-((S)-2-(methylamino)propanamido)butanoyl)-N-((R)-1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide Ligand Info
Structure Description NMR Structure of an Antagonists of the XIAP-Caspase-9 Interaction Complexed to the BIR3 domain of XIAP PDB:1TFQ
Method Solution NMR Resolution N.A. Mutation No [9]
PDB Sequence
MSDAVSSDRN
249
FPNSTNLPRN
259
PSMADYEARI
269
FTFGTWIYSV
279
NKEQLARAGF
289

YALGEGDKVK
299
CFHCGGGLTD
309
WKPSEDPWEQ
319
HAKWYPGCKY
329
LLEQKGQEYI
339

NNIHLTHSLE
349
ECLVRTT
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .998 or .9982 or .9983 or :3998;style chemicals stick;color identity;select .A:292 or .A:297 or .A:298 or .A:299 or .A:306 or .A:307 or .A:308 or .A:309 or .A:310 or .A:311 or .A:314 or .A:319 or .A:323; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
LEU292
3.766
LYS297
2.244
VAL298
2.927
LYS299
2.562
GLY306
2.148
LEU307
2.077
THR308
2.092
Residue
Distance (Å)
ASP309
1.994
TRP310
1.893
LYS311
1.818
GLU314
3.744
GLN319
2.418
TRP323
2.385
Ligand Name: N-Methylalanyl-3-methylvalyl-4-phenoxy-N-(1,2,3,4-tetrahydronaphthalen-1-YL)prolinamide Ligand Info
Structure Description NMR Structure of an Antagonists of the XIAP-Caspase-9 Interaction Complexed to the BIR3 domain of XIAP PDB:1TFT
Method Solution NMR Resolution N.A. Mutation No [9]
PDB Sequence
MSDAVSSDRN
249
FPNSTNLPRN
259
PSMADYEARI
269
FTFGTWIYSV
279
NKEQLARAGF
289

YALGEGDKVK
299
CFHCGGGLTD
309
WKPSEDPWEQ
319
HAKWYPGCKY
329
LLEQKGQEYI
339

NNIHLTHSLE
349
ECLVRTT
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .997 or .9972 or .9973 or :3997;style chemicals stick;color identity;select .A:292 or .A:297 or .A:298 or .A:299 or .A:306 or .A:307 or .A:308 or .A:309 or .A:310 or .A:311 or .A:314 or .A:319 or .A:323 or .A:324; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
LEU292
2.789
LYS297
2.221
VAL298
2.826
LYS299
2.624
GLY306
2.529
LEU307
2.588
THR308
2.174
Residue
Distance (Å)
ASP309
2.186
TRP310
1.872
LYS311
2.037
GLU314
3.123
GLN319
1.913
TRP323
2.386
TYR324
1.933
Ligand Name: (3S,6S,7Z,10AS)-N-(Diphenylmethyl)-6-{[(2S)-2-(methylideneamino)butanoyl]amino}-5-oxo-1,2,3,5,6,9,10,10A-octahydropyrrolo[1,2-A]azocine-3-carboxamide Ligand Info
Structure Description XIAP BIR3 bound to a Smac Mimetic PDB:2JK7
Method X-ray diffraction Resolution 2.82 Å Mutation No [10]
PDB Sequence
FPNSTNLPRN
259
PSMADYEARI
269
FTFGTWIYSV
279
NKEQLARAGF
289
YALGEGDKVK
299

CFHCGGGLTD
309
WKPSEDPWEQ
319
HAKWYPGCKY
329
LLEQKGQEYI
339
NNIHLTH
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BI6 or .BI62 or .BI63 or :3BI6;style chemicals stick;color identity;select .A:292 or .A:297 or .A:298 or .A:299 or .A:306 or .A:307 or .A:308 or .A:309 or .A:310 or .A:311 or .A:314 or .A:319 or .A:323 or .A:324; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
LEU292
3.711
LYS297
3.563
VAL298
3.511
LYS299
4.077
GLY306
3.003
LEU307
3.303
THR308
2.674
Residue
Distance (Å)
ASP309
3.015
TRP310
3.656
LYS311
3.596
GLU314
3.138
GLN319
3.726
TRP323
3.208
TYR324
3.186
Ligand Name: (2s)-1-[(6-Aminopyridin-2-Yl)amino]-1-Oxopropan-2-Aminium Ligand Info
Structure Description Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 4 PDB:5C3K
Method X-ray diffraction Resolution 2.02 Å Mutation No [11]
PDB Sequence
NFPNSTNLPR
258
NPSMADYEAR
268
IFTFGTWIYS
278
VNKEQLARAG
288
FYALGEGDKV
298

KCFHCGGGLT
308
DWKPSEDPWE
318
QHAKWYPGCK
328
YLLEQKGQEY
338
INNIHLTHSL
348

EECLVR
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4XF or .4XF2 or .4XF3 or :34XF;style chemicals stick;color identity;select .A:297 or .A:306 or .A:307 or .A:308 or .A:309 or .A:310 or .A:311 or .A:314 or .A:319 or .A:323 or .A:324; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
LYS297
4.673
GLY306
3.695
LEU307
3.509
THR308
1.964
ASP309
2.678
TRP310
2.957
Residue
Distance (Å)
LYS311
4.247
GLU314
2.258
GLN319
2.365
TRP323
2.688
TYR324
4.029
Ligand Name: (2s)-1-{[(2s)-1-Amino-3-Methyl-1-Oxobutan-2-Yl]amino}-1-Oxopropan-2-Aminium Ligand Info
Structure Description Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 3 PDB:5C0K
Method X-ray diffraction Resolution 2.20 Å Mutation No [11]
PDB Sequence
NFPNSTNLPR
258
NPSMADYEAR
268
IFTFGTWIYS
278
VNKEQLARAG
288
FYALGEGDKV
298

KCFHCGGGLT
308
DWKPSEDPWE
318
QHAKWYPGCK
328
YLLEQKGQEY
338
INNIHLTHSL
348

EECL
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4WK or .4WK2 or .4WK3 or :34WK;style chemicals stick;color identity;select .A:306 or .A:307 or .A:308 or .A:309 or .A:310 or .A:311 or .A:314 or .A:319 or .A:323 or .A:324; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLY306
3.495
LEU307
3.227
THR308
2.251
ASP309
2.700
TRP310
2.901
Residue
Distance (Å)
LYS311
4.000
GLU314
1.817
GLN319
2.408
TRP323
3.014
TYR324
4.063
Ligand Name: (2r)-4-[2-(6-Chloro-2,3-Dihydro-1h-Pyrrolo[3,2-C]pyridin-1-Yl)-2-Oxoethyl]-2-Methylpiperazin-1-Ium Ligand Info
Structure Description Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 17 PDB:5C7D
Method X-ray diffraction Resolution 2.25 Å Mutation No [11]
PDB Sequence
NFPNSTNLPR
258
NPSMADYEAR
268
IFTFGTWIYS
278
VNKEQLARAG
288
FYALGEGDKV
298

KCFHCGGGLT
308
DWKPSEDPWE
318
QHAKWYPGCK
328
YLLEQKGQEY
338
INNIHLTHSL
348

EECLVR
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4YF or .4YF2 or .4YF3 or :34YF;style chemicals stick;color identity;select .A:297 or .A:306 or .A:307 or .A:308 or .A:309 or .A:310 or .A:311 or .A:314 or .A:319 or .A:323 or .A:324; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
LYS297
3.400
GLY306
3.343
LEU307
3.106
THR308
1.885
ASP309
2.435
TRP310
2.882
Residue
Distance (Å)
LYS311
3.191
GLU314
1.987
GLN319
2.594
TRP323
2.606
TYR324
3.217
Ligand Name: (2r)-4-[2-(6-Chloro-3,3-Dimethyl-2,3-Dihydro-1h-Indol-1-Yl)-2-Oxoethyl]-2-Methylpiperazin-1-Ium Ligand Info
Structure Description Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 18 PDB:5C7C
Method X-ray diffraction Resolution 2.32 Å Mutation No [11]
PDB Sequence
MNFPNSTNLP
257
RNPSMADYEA
267
RIFTFGTWIY
277
SVNKEQLARA
287
GFYALGEGDK
297

VKCFHCGGGL
307
TDWKPSEDPW
317
EQHAKWYPGC
327
KYLLEQKGQE
337
YINNIHLTHS
347

LEECLVR
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4YC or .4YC2 or .4YC3 or :34YC;style chemicals stick;color identity;select .A:248 or .A:297 or .A:306 or .A:307 or .A:308 or .A:309 or .A:310 or .A:311 or .A:314 or .A:319 or .A:323 or .A:324; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
MET248
3.116
LYS297
3.593
GLY306
3.175
LEU307
3.237
THR308
1.829
ASP309
2.489
Residue
Distance (Å)
TRP310
2.967
LYS311
3.597
GLU314
2.001
GLN319
2.554
TRP323
2.702
TYR324
2.624
Ligand Name: (2r,5r)-4-[2-(6-Benzyl-3,3-Dimethyl-2,3-Dihydro-1h-Pyrrolo[3,2-C]pyridin-1-Yl)-2-Oxoethyl]-5-(Methoxymethyl)-2-Methylpiperazin-1-Ium Ligand Info
Structure Description Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 21 PDB:5C83
Method X-ray diffraction Resolution 2.33 Å Mutation No [11]
PDB Sequence
MNFPNSTNLP
257
RNPSMADYEA
267
RIFTFGTWIY
277
SVNKEQLARA
287
GFYALGEGDK
297

VKCFHCGGGL
307
TDWKPSEDPW
317
EQHAKWYPGC
327
KYLLEQKGQE
337
YINNIHLTHS
347

LEECLVR
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4YN or .4YN2 or .4YN3 or :34YN;style chemicals stick;color identity;select .A:248 or .A:292 or .A:297 or .A:298 or .A:299 or .A:306 or .A:307 or .A:308 or .A:309 or .A:310 or .A:311 or .A:314 or .A:319 or .A:323 or .A:324; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
MET248
3.354
LEU292
2.949
LYS297
3.581
VAL298
2.721
LYS299
3.388
GLY306
3.421
LEU307
3.007
THR308
1.779
Residue
Distance (Å)
ASP309
2.405
TRP310
2.952
LYS311
2.722
GLU314
2.019
GLN319
2.537
TRP323
2.673
TYR324
2.573
Ligand Name: (2r)-4-[2-(2,3-Dihydro-1h-Indol-1-Yl)-2-Oxoethyl]-2-Methylpiperazin-1-Ium Ligand Info
Structure Description Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 7 PDB:5C7A
Method X-ray diffraction Resolution 2.36 Å Mutation No [11]
PDB Sequence
NFPNSTNLPR
258
NPSMADYEAR
268
IFTFGTWIYS
278
VNKEQLARAG
288
FYALGEGDKV
298

KCFHCGGGLT
308
DWKPSEDPWE
318
QHAKWYPGCK
328
YLLEQKGQEY
338
INNIHLTHSL
348

EECLVR
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4YE or .4YE2 or .4YE3 or :34YE;style chemicals stick;color identity;select .A:297 or .A:306 or .A:307 or .A:308 or .A:309 or .A:310 or .A:311 or .A:314 or .A:319 or .A:323 or .A:324; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
LYS297
3.262
GLY306
3.410
LEU307
3.310
THR308
1.823
ASP309
2.380
TRP310
2.947
Residue
Distance (Å)
LYS311
3.375
GLU314
2.077
GLN319
2.561
TRP323
2.602
TYR324
3.055
Ligand Name: (2r,5r)-4-[2-(6-Chloro-3,3-Dimethyl-2,3-Dihydro-1h-Pyrrolo[3,2-C]pyridin-1-Yl)-2-Oxoethyl]-5-(Methoxymethyl)-2-Methylpiperazin-1-Ium Ligand Info
Structure Description Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 20 PDB:5C84
Method X-ray diffraction Resolution 2.36 Å Mutation No [11]
PDB Sequence
MNFPNSTNLP
257
RNPSMADYEA
267
RIFTFGTWIY
277
SVNKEQLARA
287
GFYALGEGDK
297

VKCFHCGGGL
307
TDWKPSEDPW
317
EQHAKWYPGC
327
KYLLEQKGQE
337
YINNIHLTHS
347

LEECLVR
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4YL or .4YL2 or .4YL3 or :34YL;style chemicals stick;color identity;select .A:248 or .A:297 or .A:306 or .A:307 or .A:308 or .A:309 or .A:310 or .A:311 or .A:314 or .A:319 or .A:323 or .A:324; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
MET248
3.193
LYS297
3.488
GLY306
3.196
LEU307
3.140
THR308
1.927
ASP309
2.475
Residue
Distance (Å)
TRP310
2.944
LYS311
3.346
GLU314
2.006
GLN319
2.548
TRP323
2.681
TYR324
2.711
Ligand Name: 4-(4-Bromo-1h-Pyrazol-1-Yl)piperidinium Ligand Info
Structure Description Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 2 PDB:5C0L
Method X-ray diffraction Resolution 2.60 Å Mutation No [11]
PDB Sequence
NFPNSTNLPR
258
NPSMADYEAR
268
IFTFGTWIYS
278
VNKEQLARAG
288
FYALGEGDKV
298

KCFHCGGGLT
308
DWKPSEDPWE
318
QHAKWYPGCK
328
YLLEQKGQEY
338
INNIHLTHSL
348

EECLVR
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4WJ or .4WJ2 or .4WJ3 or :34WJ;style chemicals stick;color identity;select .A:297 or .A:306 or .A:307 or .A:308 or .A:309 or .A:310 or .A:311 or .A:314 or .A:319 or .A:323 or .A:324; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
LYS297
4.324
GLY306
3.473
LEU307
3.076
THR308
2.286
ASP309
2.335
TRP310
3.420
Residue
Distance (Å)
LYS311
3.326
GLU314
2.111
GLN319
2.512
TRP323
2.480
TYR324
3.808
Ligand Name: 4-[2-Oxo-2-(Piperidin-1-Yl)ethyl]piperazin-1-Ium Ligand Info
Structure Description Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 1 PDB:5C3H
Method X-ray diffraction Resolution 2.65 Å Mutation No [11]
PDB Sequence
NFPNSTNLPR
258
NPSMADYEAR
268
IFTFGTWIYS
278
VNKEQLARAG
288
FYALGEGDKV
298

KCFHCGGGLT
308
DWKPSEDPWE
318
QHAKWYPGCK
328
YLLEQKGQEY
338
INNIHLTHSL
348

EECLVR
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4XE or .4XE2 or .4XE3 or :34XE;style chemicals stick;color identity;select .A:297 or .A:306 or .A:307 or .A:308 or .A:309 or .A:310 or .A:311 or .A:314 or .A:319 or .A:323 or .A:324; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
LYS297
4.998
GLY306
2.313
LEU307
2.906
THR308
2.422
ASP309
2.459
TRP310
3.167
Residue
Distance (Å)
LYS311
3.584
GLU314
1.954
GLN319
2.726
TRP323
2.754
TYR324
3.060
Ligand Name: (2r)-2-Methyl-4-[2-Oxo-2-(Pyrrolidin-1-Yl)ethyl]piperazin-1-Ium Ligand Info
Structure Description Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 5 PDB:5C7B
Method X-ray diffraction Resolution 2.68 Å Mutation No [11]
PDB Sequence
NFPNSTNLPR
258
NPSMADYEAR
268
IFTFGTWIYS
278
VNKEQLARAG
288
FYALGEGDKV
298

KCFHCGGGLT
308
DWKPSEDPWE
318
QHAKWYPGCK
328
YLLEQKGQEY
338
INNIHLTHSL
348

EECLVR
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4YD or .4YD2 or .4YD3 or :34YD;style chemicals stick;color identity;select .A:306 or .A:307 or .A:308 or .A:309 or .A:310 or .A:311 or .A:314 or .A:319 or .A:323 or .A:324; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLY306
2.623
LEU307
2.967
THR308
1.921
ASP309
2.505
TRP310
2.919
Residue
Distance (Å)
LYS311
3.935
GLU314
2.031
GLN319
2.622
TRP323
2.727
TYR324
2.627
Ligand Name: 1-({2-[(1s)-1-Aminoethyl]-1,3-Oxazol-4-Yl}carbonyl)-L-Prolyl-L-Tryptophan Ligand Info
Structure Description Smac mimic bound to BIR3-XIAP PDB:2OPY
Method X-ray diffraction Resolution 2.80 Å Mutation No [12]
PDB Sequence
NFPNSTNLPR
258
NPSMADYEAR
268
IFTFGTWIYS
278
VNKEQLARAG
288
FYALGEGDKV
298

KCFHCGGGLT
308
DWKPSEDPWE
318
QHAKWYPGCK
328
YLLEQKGQEY
338
INNIHLTHSL
348

EECLVR
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CO9 or .CO92 or .CO93 or :3CO9;style chemicals stick;color identity;select .A:292 or .A:297 or .A:298 or .A:306 or .A:307 or .A:308 or .A:309 or .A:310 or .A:311 or .A:314 or .A:319 or .A:323 or .A:324; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
LEU292
3.507
LYS297
3.756
VAL298
3.564
GLY306
3.432
LEU307
3.032
THR308
2.800
ASP309
3.313
Residue
Distance (Å)
TRP310
3.907
LYS311
4.613
GLU314
2.713
GLN319
3.380
TRP323
3.266
TYR324
3.546
Ligand Name: (3s)-1-{(2s)-2-Cyclohexyl-2-[(N-Methyl-L-Alanyl)amino]acetyl}-3-Methyl-N-(2-Pyrimidin-2-Ylphenyl)-L-Prolinamide Ligand Info
Structure Description Crystal structure of XIAP BIR3 with CS3 PDB:3HL5
Method X-ray diffraction Resolution 1.80 Å Mutation No [13]
PDB Sequence
SHMLPRNPSM
262
ADYEARIFTF
272
GTWIYSVNKE
282
QLARAGFYAL
292
GEGDKVKCFH
302

CGGGLTDWKP
312
SEDPWEQHAK
322
WYPGCKYLLE
332
QKGQEYINNI
342
HLTH
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9JZ or .9JZ2 or .9JZ3 or :39JZ;style chemicals stick;color identity;select .A:297 or .A:306 or .A:307 or .A:308 or .A:309 or .A:310 or .A:311 or .A:314 or .A:319 or .A:323 or .A:324; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
LYS297
4.422
GLY306
3.462
LEU307
3.407
THR308
2.838
ASP309
3.511
TRP310
3.803
Residue
Distance (Å)
LYS311
3.791
GLU314
2.806
GLN319
3.114
TRP323
2.844
TYR324
2.975
Ligand Name: N-{(3s)-5-(4-Aminobenzoyl)-1-[(2-Methoxynaphthalen-1-Yl)methyl]-2-Oxo-2,3,4,5-Tetrahydro-1h-1,5-Benzodiazepin-3-Yl}-N~2~-Methyl-L-Alaninamide Ligand Info
Structure Description Crystal structure of XIAP-Bir2 with a bound benzodiazepinone inhibitor. PDB:4KJU
Method X-ray diffraction Resolution 1.60 Å Mutation Yes [14]
PDB Sequence
GTIYPRNPAM
160
YSEEARLKSF
170
QNWPDYAHLT
180
PRELASAGLY
190
YTGIGDQVQC
200

FACGGKLKNW
210
EPGDRAWSEH
220
RRHFPNCFFV
230
LG
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1RH or .1RH2 or .1RH3 or :31RH;style chemicals stick;color identity;select .A:197 or .A:206 or .A:207 or .A:208 or .A:209 or .A:210 or .A:211 or .A:214 or .A:219 or .A:222 or .A:223 or .A:224; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLN197
3.460
LYS206
3.172
LEU207
3.287
LYS208
2.752
ASN209
3.001
TRP210
3.633
Residue
Distance (Å)
GLU211
3.472
ASP214
2.544
GLU219
2.772
ARG222
2.945
HIS223
2.811
PHE224
3.762
Ligand Name: 6-Methoxy-5-({(3s)-3-[(N-Methyl-L-Alanyl)amino]-4-Oxo-2',3,3',4,5',6'-Hexahydro-5h-Spiro[1,5-Benzoxazepine-2,4'-Pyran]-5-Yl}methyl)naphthalene-2-Carboxylic Acid Ligand Info
Structure Description Crystal structure of XIAP-Bir2 with a bound spirocyclic benzoxazepinone inhibitor. PDB:4KJV
Method X-ray diffraction Resolution 1.70 Å Mutation Yes [14]
PDB Sequence
GTIYPRNPAM
160
YSEEARLKSF
170
QNWPDYAHLT
180
PRELASAGLY
190
YTGIGDQVQC
200

FACGGKLKNW
210
EPGDRAWSEH
220
RRHFPNCFFV
230
LGR
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1RK or .1RK2 or .1RK3 or :31RK;style chemicals stick;color identity;select .A:197 or .A:206 or .A:207 or .A:208 or .A:209 or .A:210 or .A:211 or .A:214 or .A:219 or .A:222 or .A:223 or .A:224; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLN197
2.996
LYS206
3.125
LEU207
3.263
LYS208
2.720
ASN209
3.500
TRP210
3.842
Residue
Distance (Å)
GLU211
3.569
ASP214
2.591
GLU219
2.812
ARG222
3.318
HIS223
2.786
PHE224
3.438
References  Top
REF 1 Design and synthesis of potent inhibitor of apoptosis (IAP) proteins antagonists bearing an octahydropyrrolo[1,2-a]pyrazine scaffold as a novel proline mimetic. J Med Chem. 2013 Feb 14;56(3):1228-46.
REF 2 Structure-based design and molecular profiling of Smac-mimetics selective for cellular IAPs. FEBS J. 2018 Sep;285(17):3286-3298.
REF 3 Targeting the X-linked inhibitor of apoptosis protein through 4-substituted azabicyclo[5.3.0]alkane smac mimetics. Structure, activity, and recognition principles. J Mol Biol. 2008 Dec 19;384(3):673-89.
REF 4 ASTX660, a Novel Non-peptidomimetic Antagonist of cIAP1/2 and XIAP, Potently Induces TNFAlpha-Dependent Apoptosis in Cancer Cell Lines and Inhibits Tumor Growth. Mol Cancer Ther. 2018 Jul;17(7):1381-1391.
REF 5 Discovery of a Potent Nonpeptidomimetic, Small-Molecule Antagonist of Cellular Inhibitor of Apoptosis Protein 1 (cIAP1) and X-Linked Inhibitor of Apoptosis Protein (XIAP). J Med Chem. 2017 Jun 8;60(11):4611-4625.
REF 6 Designing Smac-mimetics as antagonists of XIAP, cIAP1, and cIAP2. Biochem Biophys Res Commun. 2009 Jan 9;378(2):162-7.
REF 7 Structural basis for bivalent Smac-mimetics recognition in the IAP protein family. J Mol Biol. 2009 Sep 25;392(3):630-44.
REF 8 Structural insight into inhibitor of apoptosis proteins recognition by a potent divalent smac-mimetic. PLoS One. 2012;7(11):e49527.
REF 9 Discovery of potent antagonists of the antiapoptotic protein XIAP for the treatment of cancer. J Med Chem. 2004 Aug 26;47(18):4417-26.
REF 10 Structure-based design, synthesis, evaluation, and crystallographic studies of conformationally constrained Smac mimetics as inhibitors of the X-linked inhibitor of apoptosis protein (XIAP). J Med Chem. 2008 Nov 27;51(22):7169-80.
REF 11 Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP. J Med Chem. 2015 Aug 27;58(16):6574-88.
REF 12 Structure-activity based study of the Smac-binding pocket within the BIR3 domain of XIAP. Bioorg Med Chem. 2007 Apr 15;15(8):2935-43.
REF 13 Antagonism of c-IAP and XIAP proteins is required for efficient induction of cell death by small-molecule IAP antagonists. ACS Chem Biol. 2009 Jul 17;4(7):557-66.
REF 14 Optimization of benzodiazepinones as selective inhibitors of the X-linked inhibitor of apoptosis protein (XIAP) second baculovirus IAP repeat (BIR2) domain. J Med Chem. 2013 Oct 24;56(20):7788-803.

If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.