Structure of PDB 1xz0 Chain A Binding Site BS01

Receptor Information
>1xz0 Chain A (length=271) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PLSFHVIWIASFYNHSWKQNLVSGWLSDLQTHTWDSNSSTIVFLWPWSRG
NFSNEEWKELETLFRIRTIRSFEGIRRYAHELQFEYPFEIQVTGGCELHS
GKVSGSFLQLAYQGSDFVSFQNNSWLPYPVAGNMAKHFCKVLNQNQHEND
ITHNLLSDTCPRFILGLLDAGKAHLQRQVKPEAWLSHGPSPGPGHLQLVC
HVSGFYPKPVWVMWMRGEQEQQGTQRGDILPSADGTWYLRATLEVAAGEA
ADLSCRVKHSSLEGQDIVLYW
Ligand information
Ligand IDJH0
InChIInChI=1S/C58H85N5O10Si/c1-6-7-8-9-10-11-12-13-14-15-16-17-24-39-53(66)62(70)40-29-27-37-49(60-54(67)50-43-71-55(61-50)47-35-25-26-38-51(47)64)57(69)72-44(2)42-52(65)59-48-36-28-30-41-63(56(48)68)73-74(58(3,4)5,45-31-20-18-21-32-45)46-33-22-19-23-34-46/h18-23,25-26,31-35,38,44,48-50,64,70H,6-17,24,27-30,36-37,39-43H2,1-5H3,(H,59,65)(H,60,67)/t44-,48+,49+,50-/m1/s1
InChIKeyMGCJGTIHSOOPSW-SFNGQXEQSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(NC(C(=O)OC(CC(=O)NC3C(=O)N(O[Si](c1ccccc1)(c2ccccc2)C(C)(C)C)CCCC3)C)CCCCN(O)C(=O)CCCCCCCCCCCCCCC)C4N=C(OC4)c5c(O)cccc5
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCC(=O)N(CCCCC(C(=O)OC(C)CC(=O)NC1CCCCN(C1=O)O[Si](c2ccccc2)(c3ccccc3)C(C)(C)C)NC(=O)C4COC(=N4)c5ccccc5O)O
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCC(=O)N(CCCC[C@@H](C(=O)O[C@H](C)CC(=O)N[C@H]1CCCCN(C1=O)O[Si](c2ccccc2)(c3ccccc3)C(C)(C)C)NC(=O)[C@H]4COC(=N4)c5ccccc5O)O
CACTVS 3.341CCCCCCCCCCCCCCCC(=O)N(O)CCCC[CH](NC(=O)[CH]1COC(=N1)c2ccccc2O)C(=O)O[CH](C)CC(=O)N[CH]3CCCCN(O[Si](c4ccccc4)(c5ccccc5)C(C)(C)C)C3=O
CACTVS 3.341CCCCCCCCCCCCCCCC(=O)N(O)CCCC[C@H](NC(=O)[C@H]1COC(=N1)c2ccccc2O)C(=O)O[C@H](C)CC(=O)N[C@H]3CCCCN(O[Si](c4ccccc4)(c5ccccc5)C(C)(C)C)C3=O
FormulaC58 H85 N5 O10 Si
Name
ChEMBL
DrugBank
ZINC
PDB chain1xz0 Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1xz0 Molecular Mechanism of Lipopeptide Presentation by CD1a.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		W14 R73 S77 G80 I81 Y84 L148 E154 T158 F169
Binding residue
(residue number reindexed from 1)		W8 R67 S71 G74 I75 Y78 L142 E148 T152 F163
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:1xz0, PDBe:1xz0, PDBj:1xz0
PDBsum1xz0
PubMed15723809
UniProtP06126|CD1A_HUMAN T-cell surface glycoprotein CD1a (Gene Name=CD1A)

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