Structure of PDB 4xcy Chain A Binding Site BS01

Receptor Information

>4xcy Chain A (length=228) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

QVQLVQSGAEVKRPGSSVTVSCKASGGSFSTYALSWVRQAPGRGLEWMGG
VIPLLTITNYAPRFQGRITITADRSTSTAYLELNSLRPEDTAVYYCAREG
TTGWGWLGKPIGAFAHWGQGTLVTVSSASTKGPSVFPLAPSSKSTSGGTA
ALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPS
SSLGTQTYICNVNHKPSNTKVDKKVEPK

Ligand information

Ligand ID

44G

InChI

InChI=1S/C18H35O10P/c1-3-5-7-9-17(21)25-13-16(28-18(22)10-8-6-4-2)14-27-29(23,24)26-12-15(20)11-19/h15-16,19-20H,3-14H2,1-2H3,(H,23,24)/t15-,16+/m1/s1

InChIKey

CNAHGDCINXNHER-CVEARBPZSA-N

SMILES

Software	SMILES
CACTVS 3.385	CCCCCC(=O)OC[C@@H](CO[P](O)(=O)OC[C@H](O)CO)OC(=O)CCCCC
OpenEye OEToolkits 1.9.2	CCCCCC(=O)OC[C@@H](COP(=O)(O)OC[C@@H](CO)O)OC(=O)CCCCC
OpenEye OEToolkits 1.9.2	CCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCC
ACDLabs 12.01	O=C(OC(COP(=O)(OCC(O)CO)O)COC(=O)CCCCC)CCCCC
CACTVS 3.385	CCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](O)CO)OC(=O)CCCCC

Formula

C18 H35 O10 P

Name

(2S)-3-{[(R)-{[(2R)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-2-(hexanoyloxy)propyl hexanoate

PDB chain

4xcy Chain A Residue 301 [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	4xcy Crystallographic Identification of Lipid as an Integral Component of the Epitope of HIV Broadly Neutralizing Antibody 4E10.
Resolution	3.96 Å
Binding residue (original residue number in PDB)	G27 S28 F29 S30 R73 W100B
Binding residue (residue number reindexed from 1)	G27 S28 F29 S30 R74 W106
Annotation score	1

External links

PDB	RCSB:4xcy, PDBe:4xcy, PDBj:4xcy
PDBsum	4xcy
PubMed	26777395

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