Structure of PDB 4md1 Chain A Binding Site BS01

Receptor Information
>4md1 Chain A (length=224) Species: 64091 (Halobacterium salinarum NRC-1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TGRPEWIWLALGTALMGLGTLYFLVKGMGVSDPDAKKFYAITTLVPAIAF
TMYLSMLLGYGLTMVPFGGEQNPIYWARYADWLFTTPLLLLDLALLVDAD
QGTILALVGADGIMIGTGLVGALTKVYSYRFVWWAISTAAMLYILYVLFF
GFMRPEVASTFKVLRNVTVVLWSAYPVVWLIGSEGAGIVPLNIETLLFMV
LDVSAKVGFGLILLRSRAIFGEAE
Ligand information
Ligand IDSQL
InChIInChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23+,30-24+
InChIKeyYYGNTYWPHWGJRM-AAJYLUCBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(=CCCC(=CCCC(=CCCC=C(C)CCC=C(C)CCC=C(C)C)C)C)C
ACDLabs 12.01C(=C/CC/C(=C/CCC(=C/CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)C)/C)C)(\C)C
OpenEye OEToolkits 1.7.6CC(=CCC/C(=C/CC/C(=C/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)C
CACTVS 3.370CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C=C(/C)CC\C=C(C)\CCC=C(C)C
CACTVS 3.370CC(C)=CCCC(C)=CCCC(C)=CCCC=C(C)CCC=C(C)CCC=C(C)C
FormulaC30 H50
Name(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene;
squalene
ChEMBLCHEMBL458402
DrugBankDB11460
ZINCZINC000006845904
PDB chain4md1 Chain A Residue 1002 [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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PDB4md1 Low-dose X-ray radiation induces structural alterations in proteins.
Resolution1.73 Å
Binding residue
(original residue number in PDB)		Y26 V213 V217
Binding residue
(residue number reindexed from 1)		Y22 V203 V207
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005216 monoatomic ion channel activity
GO:0009881 photoreceptor activity
GO:0015454 light-driven active monoatomic ion transmembrane transporter activity
Biological Process
GO:0006811 monoatomic ion transport
GO:0007602 phototransduction
GO:1902600 proton transmembrane transport
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4md1, PDBe:4md1, PDBj:4md1
PDBsum4md1
PubMed25286851
UniProtP02945|BACR_HALSA Bacteriorhodopsin (Gene Name=bop)

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