Binding Site Information of Target

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Target General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T42247 Target Info
Target Name Melanoma inhibitor of apoptosis protein (ML-IAP)
Synonyms UNQ5800/PRO19607/PRO21344; RNF50; RING-type E3 ubiquitin transferase BIRC7; RING finger protein 50; MLIAP; Livin; Kidney inhibitor of apoptosis protein; KIAP; Baculoviral IAP repeat-containing protein 7
Target Type Patented-recorded Target
Gene Name BIRC7
Biochemical Class Acyltransferase
UniProt ID
BIRC7_HUMAN
Drug Binding Sites of Target  Top
Ligand Name: N-{(1s)-1-Cyclohexyl-2-Oxo-2-[(2s)-2-(4-Phenyl-1,3-Benzothiazol-2-Yl)pyrrolidin-1-Yl]ethyl}-N~2~-Methyl-L-Alaninamide Ligand Info
Structure Description Structure of an ML-IAP/XIAP chimera bound to a peptidomimetic PDB:3GTA
Method X-ray diffraction Resolution 1.70 Å Mutation Yes [1]
PDB Sequence
GPAFPGMGSE
87
ELRLASFYDW
97
PLTAEVPPEL
107
LAAAGFFHTG
117
HQDKVRCFFC
127

YGGLQSWKRG
137
DDPWTEHAKW
147
FPGCQFLLRS
157
KGQEYINNIH
167
Residue
Distance (Å)
THR116
4.518
LYS121
3.640
VAL122
3.659
ARG123
3.313
GLY130
3.203
LEU131
3.448
GLN132
2.879
Residue
Distance (Å)
SER133
3.678
TRP134
3.578
LYS135
3.903
ASP138
2.712
GLU143
3.075
TRP147
2.968
PHE148
4.624
Ligand Name: N-{(1s)-1-Cyclohexyl-2-[(2s)-2-(4-Naphthalen-1-Yl-1,3-Thiazol-2-Yl)pyrrolidin-1-Yl]-2-Oxoethyl}-N~2~-Methyl-L-Alaninamide Ligand Info
Structure Description Structure of an ML-IAP/XIAP chimera bound to a peptidomimetic PDB:3GT9
Method X-ray diffraction Resolution 1.70 Å Mutation Yes [1]
PDB Sequence
GPAFPGMGSE
87
ELRLASFYDW
97
PLTAEVPPEL
107
LAAAGFFHTG
117
HQDKVRCFFC
127

YGGLQSWKRG
137
DDPWTEHAKW
147
FPGCQFLLRS
157
KGQEYINNIH
167
Residue
Distance (Å)
THR116
4.316
LYS121
3.597
VAL122
3.641
ARG123
3.411
GLY130
3.273
LEU131
3.375
GLN132
2.883
Residue
Distance (Å)
SER133
3.666
TRP134
3.733
LYS135
3.788
ASP138
2.739
GLU143
3.293
TRP147
3.060
PHE148
4.935
Ligand Name: N-[(3ar,6s,6as)-1-(N-Methyl-L-Alanyl-3-Methyl-L-Valyl)octahydrocyclopenta[b]pyrrol-6-Yl]-2,2-Diphenylacetamide Ligand Info
Structure Description Structure of an ML-IAP/XIAP chimera bound to a peptidomimetic PDB:3F7H
Method X-ray diffraction Resolution 1.80 Å Mutation Yes [2]
PDB Sequence
GPAFPGMGSE
87
ELRLASFYDW
97
PLTAEVPPEL
107
LAAAGFFHTG
117
HQDKVRCFFC
127

YGGLQSWKRG
137
DDPWTEHAKW
147
FPGCQFLLRS
157
KGQEYINNIH
167
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .419 or .4192 or .4193 or :3419;style chemicals stick;color identity;select .A:116 or .A:121 or .A:122 or .A:123 or .A:130 or .A:131 or .A:132 or .A:133 or .A:134 or .A:135 or .A:138 or .A:143 or .A:147 or .A:148; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
THR116
4.349
LYS121
3.588
VAL122
3.438
ARG123
3.360
GLY130
3.326
LEU131
3.391
GLN132
2.917
Residue
Distance (Å)
SER133
3.633
TRP134
3.546
LYS135
3.850
ASP138
2.727
GLU143
3.129
TRP147
2.973
PHE148
4.553
Ligand Name: N-[(3ar,6s,6as)-1-(N-Methyl-L-Alanyl-3-Methyl-L-Valyl)octahydrocyclopenta[b]pyrrol-6-Yl]naphthalene-1-Carboxamide Ligand Info
Structure Description Structure of an ML-IAP/XIAP chimera bound to a peptidomimetic PDB:3F7I
Method X-ray diffraction Resolution 1.90 Å Mutation Yes [2]
PDB Sequence
GPAFPGMGSE
87
ELRLASFYDW
97
PLTAEVPPEL
107
LAAAGFFHTG
117
HQDKVRCFFC
127

YGGLQSWKRG
137
DDPWTEHAKW
147
FPGCQFLLRS
157
KGQEYINNIH
167
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .G13 or .G132 or .G133 or :3G13;style chemicals stick;color identity;select .A:116 or .A:121 or .A:122 or .A:123 or .A:130 or .A:131 or .A:132 or .A:133 or .A:134 or .A:135 or .A:138 or .A:143 or .A:147 or .A:148; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
THR116
4.825
LYS121
3.684
VAL122
3.718
ARG123
3.714
GLY130
3.176
LEU131
3.411
GLN132
2.736
Residue
Distance (Å)
SER133
3.521
TRP134
3.656
LYS135
3.888
ASP138
2.671
GLU143
3.243
TRP147
3.029
PHE148
4.388
Ligand Name: (3r,6r,9ar)-2,2-Dimethyl-6-[(N-Methyl-L-Alanyl)amino]-N-(3-Methyl-1-Phenyl-1h-Pyrazol-5-Yl)-5-Oxo-2,3,5,6,9,9a-Hexahydro[1,3]thiazolo[3,2-A]azepine-3-Carboxamide Ligand Info
Structure Description Structure of an ML-IAP/XIAP chimera bound to a peptidomimetic PDB:2I3I
Method X-ray diffraction Resolution 2.30 Å Mutation No [3]
PDB Sequence
GPAFPGMGSE
87
ELRLASFYDW
97
PLTAEVPPEL
107
LAAAGFFHTG
117
HQDKVRCFFC
127

YGGLQSWKRG
137
DDPWTEHAKW
147
FPGCQFLLRS
157
KGQEYINNIH
167
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .618 or .6182 or .6183 or :3618;style chemicals stick;color identity;select .A:116 or .A:121 or .A:122 or .A:123 or .A:130 or .A:131 or .A:132 or .A:133 or .A:134 or .A:135 or .A:138 or .A:143 or .A:147 or .A:148; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
THR116
4.430
LYS121
3.567
VAL122
3.256
ARG123
3.427
GLY130
3.261
LEU131
3.241
GLN132
2.936
Residue
Distance (Å)
SER133
3.399
TRP134
3.559
LYS135
3.905
ASP138
2.563
GLU143
3.414
TRP147
3.193
PHE148
3.716
References  Top
REF 1 Antagonists of inhibitor of apoptosis proteins based on thiazole amide isosteres. Bioorg Med Chem Lett. 2010 Apr 1;20(7):2229-33.
REF 2 Orally bioavailable antagonists of inhibitor of apoptosis proteins based on an azabicyclooctane scaffold. J Med Chem. 2009 Mar 26;52(6):1723-30.
REF 3 Design, synthesis, and biological activity of a potent Smac mimetic that sensitizes cancer cells to apoptosis by antagonizing IAPs. ACS Chem Biol. 2006 Sep 19;1(8):525-33.

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