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Receptor Information

>6e4v Chain A (length=672) Species: 679895 (Escherichia coli BW25113) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

NDYSVTSTSAGTKMQMTQRDIPQSVTIVSQQRMEDQQLQTLGEVMENTLG
ISKSQADSDRALYYSRGFQIDNYMVDGIPTYFESRWNLGDALSDMALFER
VEVVRGATGLMTGTGNPSAAINMVRKHATSREFKGDVSAEYGSWNKERYV
ADLQSPLTEDGKIRARIVGGYQNNDSWLDRYNSEKTFFSGIVDADLGDLT
TLSAGYEYQRIDVNSPTWGGLPRWNTDGSSNSYDRARSTAPDWAYNDKEI
NKVFMTLKQQFADTWQATLNATHSEVEFDSKMMYVDAYVNKADGMLVGPY
SNYGPGFDYVGGTGWNSGKRKVDALDLFADGSYELFGRQHNLMFGGSYSK
QNNRYFSSWANIFPDEIGSFYNFNGNFPQTDWSPQSLAQDDTTHMKSLYA
ATRVTLADPLHLILGARYTNWRVDTLTYSMEKNHTTPYAGLVFDINDNWS
TYASYTSIFQPQNDRDSSGKYLAPITGNNYELGLKSDWMNSRLTTTLAIF
RIEQDNVAQSTGTPIPGSNGETAYKAVDGTVSKGVEFELNGAITDNWQLT
FGATRYIAEDNEGNAVNPNLPRTTVKMFTSYRLPVMPELTVGGGVNWQNR
VYTDTVTPYGTFRAEQGSYALVDLFTRYQVTKNFSLQGNVNNLFDKTYDT
NVEGSIVYGTPRNFSITGTYQF

Ligand ID

HWS

InChI

InChI=1S/C35H53N6O13.Fe/c1-23(11-17-42)20-30(45)39(51)14-5-8-27-33(48)38-28(34(49)37-27)9-6-15-40(52)32(47)22-25(3)13-19-54-35(50)29(36-26(4)44)10-7-16-41(53)31(46)21-24(2)12-18-43;/h20-22,27-29,42-43H,5-19H2,1-4H3,(H,36,44)(H,37,49)(H,38,48);/q-3;+3/b23-20+,24-21+,25-22+;/t27-,28-,29-;/m0./s1

InChIKey

FQIVLXIUJLOKPL-DWZMLRRXSA-N

SMILES

Software	SMILES
CACTVS 3.385	CC(=O)N[C@H]1CCC[N@@](O[Fe]2O[N@](CCC[C@@H]3NC(=O)[C@H](CCC[N@](O2)C(=O)/C=C(C)/CCOC1=O)NC3=O)C(=O)\C=C(/C)CCO)C(=O)/C=C(C)/CCO
OpenEye OEToolkits 2.0.6	CC1=CC2=O[Fe]345(O=C(N(O3)CCCC6C(=O)NC(CCCN2O4)C(=O)N6)C=C(C)CCO)O=C(N(O5)CCCC(C(=O)OCC1)NC(=O)C)C=C(C)CCO
CACTVS 3.385	CC(=O)N[CH]1CCC[N](O[Fe]2O[N](CCC[CH]3NC(=O)[CH](CCC[N](O2)C(=O)C=C(C)CCOC1=O)NC3=O)C(=O)C=C(C)CCO)C(=O)C=C(C)CCO
OpenEye OEToolkits 2.0.6	C/C/1=C\C2=O[Fe]345(O=C(N(O3)CCC[C@H]6C(=O)N[C@@H](CCCN2O4)C(=O)N6)/C=C(\C)/CCO)O=C(N(O5)CCC[C@@H](C(=O)OCC1)NC(=O)C)/C=C(\C)/CCO
ACDLabs 12.01	C6(C1NC(=O)C(CCCN3O[Fe]245(ON(CCC1)C(\C=C(/C)CCO)=O2)O=C(N(CCCC(C(OCCC(=CC3=O4)C)=O)NC(C)=O)O5)[C@H]=C(CCO)C)N6)=O

Formula

C35 H53 Fe N6 O13

Name

COPROGEN;
{5-[(hydroxy-kappaO){3-[5-(3-{(hydroxy-kappaO)[5-hydroxy-3-methyl-1-(oxo-kappaO)pent-2-en-1-yl]amino}propyl)-3,6-dioxopiperazin-2-yl]propyl}amino]-3-methyl-5-(oxo-kappaO)pent-3-en-1-yl N~2~-acetyl-N~5~-hydroxy-kappaO-N~5~-[5-hydroxy-3-methyl-1-(oxo-kappaO)pent-2-en-1-yl]-L-ornithinatato(3-)}iron

PDB chain

6e4v Chain A Residue 806 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	6e4v Determination of the molecular basis for coprogen import by Gram-negative bacteria.
Resolution	2.0 Å
Binding residue (original residue number in PDB)	R117 L119 R142 W143 W275 Y341 D343 N373 W416
Binding residue (residue number reindexed from 1)	R60 L62 R85 W86 W218 Y284 D286 N316 W359
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=6.29,Kd=508nM

Enzyme Commision number

	Molecular Function
GO:0015092	high-affinity ferric iron transmembrane transporter activity
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:0006879	intracellular iron ion homeostasis
GO:0015687	ferric-hydroxamate import into cell
GO:0015891	siderophore transport
GO:0033214	siderophore-dependent iron import into cell
GO:0042928	ferrichrome import into cell
GO:0044718	siderophore transmembrane transport
GO:0072711	cellular response to hydroxyurea

	Cellular Component
GO:0009279	cell outer membrane
GO:0016020	membrane
GO:1902495	transmembrane transporter complex

PDB	RCSB:6e4v, PDBe:6e4v, PDBj:6e4v
PDBsum	6e4v
PubMed	31098021
UniProt	P16869\|FHUE_ECOLI Hydroxamate siderophore receptor FhuE (Gene Name=fhuE)

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Structure of PDB 6e4v Chain A Binding Site BS01