Structure of PDB 6hcp Chain A Binding Site BS04

Receptor Information
>6hcp Chain A (length=671) Species: 470 (Acinetobacter baumannii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DTYAGGQVATSSNVGFLGSKKFLDTPFNTISYTDKYIEDKQAKDITEVIA
ATDPSIYTNGASGGWSENYYIRGYASSTNDMSMNGLFGITPFYRTSPEMF
GRVEVLKGPSALLNGMPPAGSVGGTVNLVTKYAADEPFARLTTTYMSDAQ
FGGHVDVGRRFGENKEFGVRINGMYRDGDAAVNDQSKESRLFSLGLDWQG
ENARVFVDAYDALDHVDGVTRGVNVSTAVGIPKPPKADTLLSPDWGSVET
KDKGAMIRGEYDFSDQLMAYAAYGQSTTEYKYNGASAGTITSSTGTLSST
LGQLAFDVDKKSADAGFKGKFETGSVKHQWVANATYYNHTQDDYGYRIIP
GFSDPVITNIYDPNPNWGPKPEFTPPFLFHSTLSTSSFGLADTLSFAQDK
VQLTLGLRHQTVKATSSVNTLPENAKSATTPGVALLIKATDKISVYANYI
EGLTKGDQAPATASNPGEIFPPQKTKQQELGLKVDLGTFAHTLSAFEITK
PSSYLDPSKLVNNLPTFVSDGEQRNRGIEWSFFGSPIEHVRLMGGFTYLD
PELTKTKSGGNDGHTAVAVPKNQAKLGAEWDTQVAQGTLTLSGNINAVSK
QYINAENTLSVPGRTLLDVGARYSTKVEDHPVTFRANIYNLTNKAYWAQP
QLTNLALGAPRTYMLSVSYDF
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 chain6hcp Chain A Residue 834 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6hcp Preacinetobactin not acinetobactin is essential for iron uptake by the BauA transporter of the pathogenAcinetobacter baumannii.
Resolution1.83 Å
Binding residue
(original residue number in PDB)		R693 Y695 L697
Binding residue
(residue number reindexed from 1)		R661 Y663 L665
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0015343 siderophore-iron transmembrane transporter activity
GO:0015344 siderophore uptake transmembrane transporter activity
GO:0038023 signaling receptor activity
Biological Process
GO:0006826 iron ion transport
GO:0015891 siderophore transport
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:6hcp, PDBe:6hcp, PDBj:6hcp
PDBsum6hcp
PubMed30558715
UniProtQ76HJ9

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