Structure of PDB 7kgi Chain A Binding Site BS01

Receptor Information
>7kgi Chain A (length=1020) Species: 470 (Acinetobacter baumannii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSQFFIRRPVFAWVIAIFIIIFGLLSIPKLPIARFPSVAPPQVNISATYP
GATAKTINDSVVTLIERELSGVKNLLYYSATTDTSGTAEITATFKPGTDV
EMAQVDVQNKIKAVEARLPQVVRQQGLQVEASSSGFLMLVGINSPNNQYS
EVDLSDYLVRNVVEELKRVEGVGKVQSFGAEKAMRIWVDPNKLVSYGLSI
SDVNNAIRENNVEIAPGRLGDLPAEKGQLITIPLSAQGQLSSLEQFKNIS
LKSKTNGSVIKLSDVANVEIGSQAYNFAILENGKPATAAAIQLSPGANAV
KTAEGVRAKIEELKLNLPEGMEFSIPYDTAPFVKISIEKVIHTLLEAMVL
VFIVMYLFLHNVRYTLIPAIVAPIALLGTFTVMLLAGFSINVLTMFGMVL
AIGIIVDDAIVVVENVERIMATEGLSPKDATSKAMKEITSPIIGITLVLA
AVFLPMAFASGSVGVIYKQFTLTMSVSILFSALLALILTPALCATILKPI
GFFAWFDRSFDKVTKKYELMLLKIIKHTVPMMVIFLVITGITFAGMKYWP
TAFMPEEDQGWFMTSFQLPSDATAERTRNVVNQFENNLKDNPDVKSNTAI
LGWGFSGAGQNVAVAFTTLKDFKERTSSASKMTSDVNSSMANSTEGETMA
VLPPAIDELGTFSGFSLRLQDRANLGMPALLAAQDELMAMAAKNKKFYMV
WNEGLPQGDNISLKIDREKLSALGVKFSDVSDIISTSMGSMYINDFPNQG
RMQQVIVQVEAKSRMQLKDILNLKVMGSSGQLVSLSEVVTPQWNKAPQQY
NRYNGRPSLSIAGIPNFDTSSGEAMREMEQLIAKLPKGIGYEWTGISLQE
KQSESQMAFLLGLSMLVVFLVLAALYESWAIPLSVMLVVPLGIFGAIIAI
MSRGLMNDVFFKIGLITIIGLSAKNAILIVEFAKMLKEEGMSLIEATVAA
AKLRLRPILMTSLAFTCGVIPLVIATGASSETQHALGTGVFGGMISATIL
AIFFVPVFFIFILGAVEKLF
Ligand information
Ligand IDET
InChIInChI=1S/C21H19N3/c1-2-24-20-13-16(23)9-11-18(20)17-10-8-15(22)12-19(17)21(24)14-6-4-3-5-7-14/h3-13,23H,2,22H2,1H3/p+1
InChIKeyQTANTQQOYSUMLC-UHFFFAOYSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC[n+]1c2cc(ccc2c3ccc(cc3c1c4ccccc4)N)N
CACTVS 3.341CC[n+]1c2cc(N)ccc2c3ccc(N)cc3c1c4ccccc4
ACDLabs 10.04c4c3c1ccc(cc1c(c2ccccc2)[n+](c3cc(N)c4)CC)N
FormulaC21 H20 N3
NameETHIDIUM
ChEMBLCHEMBL48166
DrugBankDB17031
ZINCZINC000000119632
PDB chain7kgi Chain A Residue 1201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7kgi Cryoelectron Microscopy Structures of AdeB Illuminate Mechanisms of Simultaneous Binding and Exporting of Substrates.
Resolution3.34 Å
Binding residue
(original residue number in PDB)		E654 M656 V658 T668 W708 E710
Binding residue
(residue number reindexed from 1)		E647 M649 V651 T661 W701 E703
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0015562 efflux transmembrane transporter activity
GO:0022857 transmembrane transporter activity
GO:0042910 xenobiotic transmembrane transporter activity
Biological Process
GO:0042908 xenobiotic transport
GO:0055085 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:7kgi, PDBe:7kgi, PDBj:7kgi
PDBsum7kgi
PubMed33622726
UniProtQ2FD70

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