Structure of PDB 8rgl Chain A Binding Site BS06

Receptor Information

>8rgl Chain A (length=582) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

HKSEVAHRFKDLGEENFKALVLIAFAQYLQQCPFEDHVKLVNEVTEFAKT
CVADESAENCDKSLHTLFGDKLCTVATLRETYGEMADCCAKQEPERNECF
LQHKDDNPNLPRLVRPEVDVMCTAFHDNEETFLKKYLYEIARRHPYFYAP
ELLFFAKRYKAAFTECCQAADKAACLLPKLDELRDEGKASSAKQRLKCAS
LQKFGERAFKAWAVARLSQRFPKAEFAEVSKLVTDLTKVHTECCHGDLLE
CADDRADLAKYICENQDSISSKLKECCEKPLLEKSHCIAEVENDEMPADL
PSLAADFVESKDVCKNYAEAKDVFLGMFLYEYARRHPDYSVVLLLRLAKT
YETTLEKCCAAADPHECYAKVFDEFKPLVEEPQNLIKQNCELFEQLGEYK
FQNALLVRYTKKVPQVSTPTLVEVSRNLGKVGSKCCKHPEAKRMPCAEDY
LSVVLNQLCVLHEKTPVSDRVTKCCTESLVNRRPCFSALEVDETYVPKEF
NAETFTFHADICTLSEKERQIKKQTALVELVKHKPKATKEQLKAVMDDFA
AFVEKCCKADDKETCFAEEGKKLVAASQAALG

Ligand information

Ligand ID

MYR

InChI

InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)

InChIKey

TUNFSRHWOTWDNC-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.385	CCCCCCCCCCCCCC(O)=O
OpenEye OEToolkits 1.7.6	CCCCCCCCCCCCCC(=O)O
ACDLabs 12.01	O=C(O)CCCCCCCCCCCCC

Formula

C14 H28 O2

Name

MYRISTIC ACID

PDB chain

8rgl Chain A Residue 606 [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	8rgl Structural and mechanistic insights into the transport of aristolochic acids and their active metabolites by human serum albumin.
Resolution	1.9 Å
Binding residue (original residue number in PDB)	K199 W214 R222 H242 R257 I264
Binding residue (residue number reindexed from 1)	K197 W212 R220 H240 R255 I262
Annotation score	4

External links

PDB	RCSB:8rgl, PDBe:8rgl, PDBj:8rgl
PDBsum	8rgl
PubMed	38782206
UniProt	P02768\|ALBU_HUMAN Albumin (Gene Name=ALB)

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