Structure of PDB 6tl2 Chain A Binding Site BS01

Receptor Information
>6tl2 Chain A (length=494) Species: 908337 (Eremococcus coleocola ACS-139-V-Col8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLSLSDINSTVEVPEGHSFWKTLLAYSGPGALVAVGYMDPGNWSTSITGG
QNFQYLLLSIIVISSLLAMLLQNMAAKLGIVCQLDLAQAIRARTSRRLGF
IFWILTELAIMATDIAEVIGAAIALYLLFKIPIFLAVVITVLDVFLLLLL
NRIGFRKIEALVVCLIFVILFVFLYQIILSQPAWHQVAKGLIPSWASVQT
SPKIGGQTPLSASLGIIGATIMPHNLFLHSAISQSRKIDRTDSSKVAEAV
RFSNWDSNIQLSLAMVVNALLLIMGVAVFKSGAVQDPSFFGLYQALSNPD
MVSNPVLAEAARSGVLSTLFAVALLASGQNSTITGTITGQVIMEGFIHLR
LPLWLRRLVTRLIAIIPVVVCVAITSHQGSLDEHQALNNLMNNSQVFLAL
ALPFSIVPLLMLTDSAAQMGNQFKNTRWVKVMGWLTVIILTLLNLISISS
QIAGFFGDNPSSQDLLLSQVISIGIILAMIGLLIWTIIDIRRFT
Ligand information
Ligand IDNJZ
InChIInChI=1S/C10H13BrN4S2/c11-8-2-6(4-16-9(12)13)1-7(3-8)5-17-10(14)15/h1-3H,4-5H2,(H3,12,13)(H3,14,15)
InChIKeyKHMFYTPEFLUGGV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7[H]/N=C(\SCc1cc(cc(c1)CS/C(=N/[H])/N)Br)/N
OpenEye OEToolkits 2.0.7c1c(cc(cc1CSC(=N)N)Br)CSC(=N)N
CACTVS 3.385NC(=N)SCc1cc(Br)cc(CSC(N)=N)c1
FormulaC10 H13 Br N4 S2
Name[3-bromanyl-5-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate
ChEMBL
DrugBank
ZINC
PDB chain6tl2 Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6tl2 Mechanistic basis of the inhibition of SLC11/NRAMP-mediated metal ion transport by bis-isothiourea substituted compounds.
Resolution3.8 Å
Binding residue
(original residue number in PDB)		D51 N54 A231 L410 S459
Binding residue
(residue number reindexed from 1)		D39 N42 A219 L398 S447
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.44,Ki=3.6uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005384 manganese ion transmembrane transporter activity
GO:0015086 cadmium ion transmembrane transporter activity
GO:0015293 symporter activity
GO:0046872 metal ion binding
GO:0046873 metal ion transmembrane transporter activity
Biological Process
GO:0006811 monoatomic ion transport
GO:0030001 metal ion transport
GO:0055085 transmembrane transport
GO:0070574 cadmium ion transmembrane transport
GO:0071281 cellular response to iron ion
GO:0071421 manganese ion 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:6tl2, PDBe:6tl2, PDBj:6tl2
PDBsum6tl2
PubMed31804182
UniProtE4KPW4

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