Structure of PDB 4rdr Chain A Binding Site BS04

Receptor Information
>4rdr Chain A (length=706) Species: 122586 (Neisseria meningitidis MC58) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRPRATSGLLHTSTASDKIISGDTLRQKAVNLGDALDGVPGIHASQYGGG
ASAPVIRGQTGRRIKVLNHHGETGDMADFSPDHAIMVDTALSQQVEILRG
PVTLLYSSGNVAGLVDVADGKIPEKMPENGVSGELGLRLSSGNLEKLTSG
GINIGLGKNFVLHTEGLYRKSGDYAVPRYRNLKRLPDSHADSQTGSIGLS
WVGEKGFIGVAYSDRRDQYGLPAHSHEYDDCHADIIWQKSLINKRYLQLY
PHLLTEEDIDYDNPGLSCGHSGRPWIDLRNKRYELRAEWKQPFPGFEALR
VHLNRNDYRHDEKAGDAVENFFNNQTQNARIELRHQPIGRLKGSWGVQYL
QQKSSALSAISEAVKQPMLLDNKVQHYSFFGVEQANWDNFTLEGGVRVEK
QKASIQYDKALIDRENYYNHPLPDLGAHRQTARSFALSGNWYFTPQHKLS
LTASHQERLPSTQELYAHGKHVATNTFEVGNKHLNKERSNNIELALGYEG
DRWQYNLALYRNRFGNYIYAQTLNDGRGPKSIEDDSEMKLVRYNQSGADF
YGAEGEIYFKPTPRYRIGVSGDYVRGRLKNLPSLPGREDAYGNRPFIAQD
DQNAPRVPAARLGFHLKASLTDRIDANLDYYRVFAQNKLARYETRTPGHH
MLNLGANYRRNTRYGEWNWYVKADNLLNQSVYAHSSFLSDTPQMGRSFTG
GVNVKF
Ligand information
Ligand IDC8E
InChIInChI=1S/C16H34O5/c1-2-3-4-5-6-7-9-18-11-13-20-15-16-21-14-12-19-10-8-17/h17H,2-16H2,1H3
InChIKeyFEOZZFHAVXYAMB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O(CCCCCCCC)CCOCCOCCOCCO
CACTVS 3.341
OpenEye OEToolkits 1.5.0		CCCCCCCCOCCOCCOCCOCCO
FormulaC16 H34 O5
Name(HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE
ChEMBL
DrugBankDB04233
ZINCZINC000014881140
PDB chain4rdr Chain A Residue 806 [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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PDB4rdr The molecular mechanism of Zinc acquisition by the neisserial outer-membrane transporter ZnuD.
Resolution2.472 Å
Binding residue
(original residue number in PDB)		F418 G467 W469 L479
Binding residue
(residue number reindexed from 1)		F390 G439 W441 L451
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0015344 siderophore uptake transmembrane transporter activity
GO:0046872 metal ion binding
Biological Process
GO:0033214 siderophore-dependent iron import into cell
GO:0044718 siderophore transmembrane transport
Cellular Component
GO:0009279 cell outer membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4rdr, PDBe:4rdr, PDBj:4rdr
PDBsum4rdr
PubMed26282243
UniProtQ9JZN9|Y964_NEIMB Probable TonB-dependent receptor NMB0964 (Gene Name=NMB0964)

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