Structure of PDB 8fd7 Chain K Binding Site BS02

Receptor Information
>8fd7 Chain K (length=1270) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PIRRACISIVEWKPFEIIILLTIFANCVALAIYIPFPEDDSNATNSNLER
VEYLFLIIFTVEAFLKVIAYGLLFHPNAYLRNGWNLLDFIIVVVGLFSAI
KALRAFRVLRPLRLVSGVPSLQVVLNSIIKAMVPLLHIALLVLFVIIIYA
IIGLELFMGKMHKTCYNQEGIADVPAEDDPSPCALETGHGRQCQNGTVCK
PGWDGPKHGITNFDNFAFAMLTVFQCITMEGWTDVLYWVNDAVGRDWPWI
YFVTLIIIGSFFVLNLVLGVLSGEFSKEREKAKARGDFQKLREKQQLEED
LKGYLDWITQAEDIDPRFCRRKCRAAVKSNVFYWLVIFLVFLNTLTIASE
HYNQPNWLTEVQDTANKALLALFTAEMLLKMYSLGLQAYFVSLFNRFDCF
VVCGGILETILVETKIMSPLGISVLRCVRLLRIFKITRYWNSLSNLVASL
LNSVRSIASLLLLLFLFIIIFSLLGMQLFGGKFNFDEMQTRRSTFDNFPQ
SLLTVFQILTGEDWNSVMYDGIMAYGGPSFPGMLVCIYFIILFICGNYIL
LNVFLAIAVDNLADAESLTSFRLQCHRIVNDTIFTNLILFFILLSSISLA
AEDPVQHTSFRNHILGNADYVFTSIFTLEIILKMTAYGAFLHKGSFCRNY
FNILDLLVVSVSLISFGIQSSAINVVKILRVLRVLRPLRAINRAKGLKHV
VQCVFVAIRTIGNIVIVTTLLQFMFACIGVQLFKGKLYTCSDSSKQTEAE
CKGNYITYKDGEVDHPIIQPRSWENSKFDFDNVLAAMMALFTVSTFEGWP
ELLYRSIDSHTEDKGPIYNYRVEISIFFIIYIIIIAFFMMNIFVGFVIVT
FQEQGEQEYKNCELDKNQRQCVEYALKARPLRRYIPKNQHQYKVWYVVNS
TYFEYLMFVLILLNTICLAMQHYGQSCLFKIAMNILNMLFTGLFTVEMIL
KLIAFKPKHYFCDAWNTFDALIVVGSIVDIAITSITFFRLFRVMRLVKLL
SRGEGIRTLLWTFIKSFQALPYVALLIVMLFFIYAVIGMQVFGKIALNDT
TEINRNNNFQTFPQAVLLLFRCATGEAWQDIMLACMPGKKCAPESEPSNS
TEGETPCGSSFAVFYFISFYMLCAFLIINLFVAVIMDNFDYLTRDWSILG
PHHLDEFKRIWAEYDPEAKGRIKHLDVVTLLRRIQPPLGFGKLCPHRVAC
KRLVSMNMPLNSDGTVMFNATLFALVRTALRIKTEGNLEQANEELRAIIK
KIWKRTSMKLLDQVVPPAGD
Ligand information
Ligand IDYSW
InChIInChI=1S/C29H58NO8P/c1-3-5-7-9-11-13-15-17-19-21-28(31)35-25-27(26-37-39(33,34)36-24-23-30)38-29(32)22-20-18-16-14-12-10-8-6-4-2/h27H,3-26,30H2,1-2H3,(H,33,34)/t27-/m0/s1
InChIKeyZLGYVWRJIZPQMM-MHZLTWQESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCC
CACTVS 3.385CCCCCCCCCCCC(=O)OC[C@@H](CO[P](O)(=O)OCCN)OC(=O)CCCCCCCCCCC
ACDLabs 12.01NCCOP(O)(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC
OpenEye OEToolkits 2.0.7CCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCC
CACTVS 3.385CCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCCN)OC(=O)CCCCCCCCCCC
FormulaC29 H58 N O8 P
Name(2S)-3-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(dodecanoyloxy)propyl dodecanoate
ChEMBL
DrugBank
ZINCZINC000085773348
PDB chain8fd7 Chain K Residue 1702 [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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PDB8fd7 Structural basis for Ca V alpha 2 delta :gabapentin binding.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		F239 Y719 P725
Binding residue
(residue number reindexed from 1)		F106 Y525 P531
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005216 monoatomic ion channel activity
GO:0005245 voltage-gated calcium channel activity
Biological Process
GO:0006811 monoatomic ion transport
GO:0055085 transmembrane transport
GO:0070588 calcium ion transmembrane transport
Cellular Component
GO:0005891 voltage-gated calcium channel complex
GO:0016020 membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8fd7, PDBe:8fd7, PDBj:8fd7
PDBsum8fd7
PubMed36973510
UniProtQ13936|CAC1C_HUMAN Voltage-dependent L-type calcium channel subunit alpha-1C (Gene Name=CACNA1C)

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