Target Binding Site Detail

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Target General Information
Ligand 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
Ligand General Information  Top
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
Canonical SMILES CCC(C(=O)NC1C(CCC2CCC(N2C1=O)C(=O)NC(C3=CC=CC=C3)C4=CC=CC=C4)CO)N
InChI 1S/C28H36N4O4/c1-2-22(29)26(34)31-25-20(17-33)13-14-21-15-16-23(32(21)28(25)36)27(35)30-24(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,20-25,33H,2,13-17,29H2,1H3,(H,30,35)(H,31,34)/t20-,21+,22+,23+,25+/m1/s1
InChIKey WXYVFFGXHFXTLU-FCRIMTMASA-N
PubChem Compound ID 25011737
Drug Binding Sites of Target  Top
PDB ID: 3CLX      Crystal structure of XIAP BIR3 domain in complex with a Smac-mimetic compound, Smac005
Method X-ray diffraction Resolution 2.70 Å Mutation No [1]
PDB Sequence
TNLPRNPSMA
263
DYEARIFTFG
273
TWIYSVNKEQ
283
LARAGFYALG
293
EGDKVKCFHC
303

GGGLTDWKPS
313
EDPWEQHAKW
323
YPGCKYLLEQ
333
KGQEYINNIH
343
LTHSLEECLV
353

R
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
PDB ID: 3CM7      Crystal Structure of XIAP-BIR3 domain in complex with Smac-mimetic compuond, Smac005
Method X-ray diffraction Resolution 3.10 Å Mutation No [1]
PDB Sequence
STNLPRNPSM
262
ADYEARIFTF
272
GTWIYSVNKE
282
QLARAGFYAL
292
GEGDKVKCFH
302

CGGGLTDWKP
312
SEDPWEQHAK
322
WYPGCKYLLE
332
QKGQEYINNI
342
HLTHSLEECL
352

VR
Residue
Distance (Å)
LEU292
4.372
LYS297
3.870
VAL298
4.310
LYS299
4.249
GLY306
3.313
LEU307
3.456
THR308
2.863
ASP309
3.006
Residue
Distance (Å)
TRP310
3.627
LYS311
3.881
GLU314
2.873
GLN319
3.868
LYS322
4.966
TRP323
3.296
TYR324
3.432
References  Top
REF 1 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.

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