Structure of PDB 8if3 Chain A Binding Site BS01

Receptor Information

>8if3 Chain A (length=917) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

FPSAVTIKSWVDKMQEDLVTLAKTASGVNQLVDIYEKYQDLYTVEPNNAR
QLVEIAARDIEKLLSNRSKALVRLALEAEKVQAAHQWREDFASNEVVYYN
AKDDLRIKPVFIEDANFGRQISYQHAAVHIPTDIYEGSTIVLNELNWTSA
LDEVFKKNREEDPSLLWQVFGSATGLARYYPASPWVDNIDLYDVRRRPWY
IQGAASPKDMLILVDVSGSVSGLTLKLIRTSVSEMLETLSDDDFVNVASF
NSNAQDVSCFQHLVQANVRNKKVLKDAVNNITAKGITDYKKGFSFAFEQL
LNYNVSRANCNKIIMLFTDGGEERAQEIFNKYNKDKKVRVFTFSVGQHNY
DRGPIQWMACENKGYYYEIPSIGAIRINTQEYLDVLGRPMVLAGDKAKQV
QWTNVYLDALELGLVITGTLPVFNITGQFENKTNLKNQLILGVMGVDVSL
EDIKRLTPRFTLCPNGYYFAIDPNGYVLLHPNLQPKNEPVTLDFLDAELE
NDIKVEIRNKMIDGESGEKTFRTLVKSQDERYIDKGNRTYTWTPVNGTDY
SLALVLPTYSFYYIKAKLEDSETLKPDNFEESGYTFIAPRDYCNDLKISD
NNTEFLLNFNEFIDRTPNNPSCNADLINRVLLDAGFTNELVQNYWSKQKN
IKGVKARFVVTDGGITRVYPKEAGENWQENPETYEDSFYKRSLDNDNYVF
TAPYFNKSGPGAYESGIMVSKAVEIYIQGKLLKPAVVGIKIDVNSWIENF
TKDCKRNSDVMDCVILDDGGFLLMANHDDYTNQIGRFFGEIDPSLMRHLV
NISVYAFNKSYDYQSVCESCITEQTQYFFDNDSKSFSGVLDCGNCSRIFH
GEKLMNTNLIFIMVESKGTCPCDTRLLIQAEQTSDGPNPCDMVKQPRYRK
GPDVCFDNNVLEDYTDC

Ligand information

Ligand ID

8X9

InChI

InChI=1S/C12H19NO2/c1-2-8-3-9-5-12(7-13,6-11(14)15)10(9)4-8/h4,9-10H,2-3,5-7,13H2,1H3,(H,14,15)/t9-,10-,12-/m1/s1

InChIKey

FTBQORVNHOIASH-CKYFFXLPSA-N

SMILES

Software	SMILES
CACTVS 3.385	CCC1=C[C@@H]2[C@H](C1)C[C@]2(CN)CC(O)=O
OpenEye OEToolkits 2.0.7	CCC1=C[C@@H]2[C@H](C1)C[C@@]2(CC(=O)O)CN
CACTVS 3.385	CCC1=C[CH]2[CH](C1)C[C]2(CN)CC(O)=O
OpenEye OEToolkits 2.0.7	CCC1=CC2C(C1)CC2(CC(=O)O)CN

Formula

C12 H19 N O2

Name

2-[(1R,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid;
Mirogabalin

PDB chain

8if3 Chain A Residue 1105 [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	8if3 Recognition Mechanism of a Novel Gabapentinoid Drug, Mirogabalin, for Recombinant Human alpha 2 delta 1, a Voltage-Gated Calcium Channel Subunit.
Resolution	3.23 Å
Binding residue (original residue number in PDB)	V207 Y217 Y236 R241 W243 D452 A453 D491
Binding residue (residue number reindexed from 1)	V169 Y179 Y192 R197 W199 D408 A409 D447
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:8if3, PDBe:8if3, PDBj:8if3
PDBsum	8if3
PubMed	36933823
UniProt	P54289\|CA2D1_HUMAN Voltage-dependent calcium channel subunit alpha-2/delta-1 (Gene Name=CACNA2D1)

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