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Receptor Information

>6uxn Chain J (length=79) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SSTMGQVGRQLAIIGDDINRRYDSEFQTMLQHLQPTAENAYEYFTKIATS
LFESGINWGRVVALLGFGYRLALHVYQHG

Ligand ID

8SP

InChI

InChI=1S/C22H42NO10P/c1-3-5-7-9-11-13-20(24)30-15-18(33-21(25)14-12-10-8-6-4-2)16-31-34(28,29)32-17-19(23)22(26)27/h18-19H,3-17,23H2,1-2H3,(H,26,27)(H,28,29)/t18-,19+/m1/s1

InChIKey

TWOCGGYLNFTSJO-MOPGFXCFSA-N

SMILES

Software	SMILES
CACTVS 3.370	CCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](N)C(O)=O)OC(=O)CCCCCCC
OpenEye OEToolkits 1.7.6	CCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCC
OpenEye OEToolkits 1.7.6	CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCC
CACTVS 3.370	CCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCC
ACDLabs 12.01	O=C(OC(COP(=O)(OCC(C(=O)O)N)O)COC(=O)CCCCCCC)CCCCCCC

Formula

C22 H42 N O10 P

Name

O-[(R)-{[(2R)-2,3-bis(octanoyloxy)propyl]oxy}(hydroxy)phosphoryl]-L-serine

ChEMBL

DrugBank

ZINC

PDB chain

6uxn Chain J Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	6uxn BAK core dimers bind lipids and can be bridged by them.
Resolution	2.49 Å
Binding residue (original residue number in PDB)	A104 E105 N106 Y108 E109 F111 G135
Binding residue (residue number reindexed from 1)	A37 E38 N39 Y41 E42 F44 G68
Annotation score	1

Enzyme Commision number

	Biological Process
GO:0042981	regulation of apoptotic process

PDB	RCSB:6uxn, PDBe:6uxn, PDBj:6uxn
PDBsum	6uxn
PubMed	32929280
UniProt	Q16611\|BAK_HUMAN Bcl-2 homologous antagonist/killer (Gene Name=BAK1)

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Structure of PDB 6uxn Chain J Binding Site BS03