Structure of PDB 4rdr Chain A Binding Site BS03

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 805 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		G599 D600 Y601 A638 F662
Binding residue
(residue number reindexed from 1)		G571 D572 Y573 A610 F634
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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