Structure of PDB 7wlj Chain A Binding Site BS01

Receptor Information
>7wlj Chain A (length=1135) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TSPRNWCIKMVCNPWFECVSMLVILLNCVTLGMYQPCDDMDCLSDRCKIL
QVFDDFIFIFFAMEMVLKMVALGIFGKKCYLGDTWNRLDFFIVMAGMVEY
SLDLQNINLSAIRTVRVLRPLKAINRVPSMRILVNLLLDTLPMLGNVLLL
CFFVFFIFGIIGVQLWAGLLRNRCFLEENFTIQGDVALPPYYQPEEDDEM
PFICSLSGDNGIMGCHEIPPLKCVNWNRYYNVCRTGSANPHKGAINFDNI
GYAWIVIFQVITLEGWVEIMYYVMDAHSFYNFIYFILLIIVGSFFMINLC
LVVIATQFSETKQREHRLMLRETRAKLRGIVDSKYFNRGIMMAILVNTVS
MGIEHHEQPEELTNILEICNVVFTSMFALEMILKLAAFGLFDYLRNPYNI
FDSIIVIISIWEIVGQADGGLSVLRTFRLLRVLKLVRFMPALRRQLVVLM
KTMDNVATFCMLLMLFIFIFSILGMHIFGCKFSLRTDTGDTVPDRKNFDS
LLWAIVTVFQILTQEDWNVVLYNGMASTSPWASLYFVALMTFGNYVLFNL
LVAILVEGFQQTIIAHKLFDYVVLAFIFLNCITIALERPQIEAGSTERIF
LTVSNYIFTAIFVGEMTLKVVSLGLYFGEQAYLRSSWNVLDGFLVFVSII
DIVVSLASAGGAKILGVLRVLRLLRTLRPLRVISRAPGLKLVVETLISSL
KPIGNIVLICCAFFIIFGILGVQLFKGKFYHCLGVDTRNITNRSDCMAAN
YRWVHHKYNFDNLGQALMSLFVLASKDGWVNIMYNGLDAVAVDQQPVTNH
NPWMLLYFISFLLIVSFFVLNMFVGVVVENFHKCRQHQEAEEARRREEKR
LRRLEKKRRKAQRLPYYATYCHTRLLIHSMCTSHYLDIFITFIICLNVVT
MSLEHYNQPTSLETALKYCNYMFTTVFVLEAVLKLVAFGLRRFFKDRWNQ
LDLAIVLLSVMGITLEEIEINAALPINPTIIRIMRVLRIARVLKLLKMAT
GMRALLDTVVQALPQVGNLGLLFMLLFFIYAALGVELFGKLVCNDENPCE
GMSRHATFENFGMAFLTLFQVSTGDNWNGIMKDTLRDCTHDERSCLSSLQ
FVSPLYFVSFVLTAQFVLINVVVAVLMKHLDDSNK
Ligand information
Ligand IDMWV
InChIInChI=1S/C29H38FN3O3/c1-20(2)28-23-12-11-22(30)18-21(23)13-14-29(28,36-27(34)19-35-4)15-17-33(3)16-7-10-26-31-24-8-5-6-9-25(24)32-26/h5-6,8-9,11-12,18,20,28H,7,10,13-17,19H2,1-4H3,(H,31,32)/t28-,29-/m0/s1
InChIKeyHBNPJJILLOYFJU-VMPREFPWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)[C@H]1c2ccc(cc2CC[C@@]1(CCN(C)CCCc3[nH]c4ccccc4n3)OC(=O)COC)F
ACDLabs 12.01COCC(OC1(C(c2c(CC1)cc(cc2)F)C(C)C)CCN(C)CCCc4nc3c(cccc3)n4)=O
OpenEye OEToolkits 2.0.7CC(C)C1c2ccc(cc2CCC1(CCN(C)CCCc3[nH]c4ccccc4n3)OC(=O)COC)F
CACTVS 3.385COCC(=O)O[C]1(CCN(C)CCCc2[nH]c3ccccc3n2)CCc4cc(F)ccc4[CH]1C(C)C
CACTVS 3.385COCC(=O)O[C@]1(CCN(C)CCCc2[nH]c3ccccc3n2)CCc4cc(F)ccc4[C@@H]1C(C)C
FormulaC29 H38 F N3 O3
Name(1S,2S)-2-(2-{[3-(1H-benzimidazol-2-yl)propyl](methyl)amino}ethyl)-6-fluoro-1-(propan-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl methoxyacetate
ChEMBLCHEMBL45816
DrugBankDB01388
ZINCZINC000003782486
PDB chain7wlj Chain A Residue 2301 [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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PDB7wlj Structure, gating, and pharmacology of human Ca V 3.3 channel.
Resolution3.9 Å
Binding residue
(original residue number in PDB)		N391 L394 F815 N850 F854 K1379 V1422 L1721
Binding residue
(residue number reindexed from 1)		N298 L301 F509 N544 F548 K776 V819 L1118
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005216 monoatomic ion channel activity
GO:0005245 voltage-gated calcium channel activity
GO:0005261 monoatomic cation channel activity
GO:0005262 calcium channel activity
GO:0005515 protein binding
GO:0008331 high voltage-gated calcium channel activity
Biological Process
GO:0006811 monoatomic ion transport
GO:0006816 calcium ion transport
GO:0007165 signal transduction
GO:0019228 neuronal action potential
GO:0030431 sleep
GO:0055085 transmembrane transport
GO:0070588 calcium ion transmembrane transport
GO:0098703 calcium ion import across plasma membrane
Cellular Component
GO:0005886 plasma membrane
GO:0005891 voltage-gated calcium channel complex
GO:0016020 membrane
GO:0034702 monoatomic ion channel complex

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7wlj, PDBe:7wlj, PDBj:7wlj
PDBsum7wlj
PubMed35440630
UniProtQ9P0X4|CAC1I_HUMAN Voltage-dependent T-type calcium channel subunit alpha-1I (Gene Name=CACNA1I)

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