Structure of PDB 9c4o Chain A Binding Site BS02

Receptor Information
>9c4o Chain A (length=661) Species: 679895 (Escherichia coli BW25113) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SELDTPAAVSVVDGEEMRLATPRINLSESLTGVPGLQVQNRQNYAQDLQL
SIRGFGSRSTYGIRGIRLYVDGIPATMPDGQGQTSNIDLSSVQNVEVLRG
PFSALYGNASGGVMNVTTQTGQQPPTIEASSYYGSFGSWRYGLKATGATG
DGTQPGDVDYTVSTTRFTTHGYRDHSGAQKNLANAKLGVRIDEASKLSLI
FNSVDIKADDPGGLTKAEWKANPQQAPRAEQYDTRKTIKQTQAGLRYERS
LSSRDDMSVMMYAGERETTQYQSIPMAPQLNPSHAGGVITLQRHYQGIDS
RWTHRGELGVPVTFTTGLNYENMSENRKGYNNFRLNSGMPEYGQKGELRR
DERNLMWNIDPYLQTQWQLSEKLSLDAGVRYSSVWFDSNDHYVTPGNGDD
SGDASYHKWLPAGSLKYAMTDAWNIYLAAGRGFETPTINELSYRADGQSG
MNLGLKPSTNDTIEIGSKTRIGDGLLSLALFQTDTDDEIVVDSSSGGRTT
YKNAGKTRRQGAELAWDQRFAGDFRVNASWTWLDATYRSNVCNEQDCNGN
RMPGIARNMGFASIGYVPEDGWYAGTEARYMGDIMADDENTAKAPSYTLV
GLFTGYKYNYHNLTVDLFGRVDNLFDKEYVGSVIVNESNGRYYEPSPGRN
YGVGMNIAWRF
Ligand information
Ligand IDPQQ
InChIInChI=1S/C14H6N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,15H,(H,19,20)(H,21,22)(H,23,24)
InChIKeyMMXZSJMASHPLLR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1c2c([nH]c1C(=O)O)-c3c(cc(nc3C(=O)C2=O)C(=O)O)C(=O)O
CACTVS 3.341OC(=O)c1[nH]c2c(c1)C(=O)C(=O)c3nc(cc(C(O)=O)c23)C(O)=O
ACDLabs 10.04O=C(O)c1c3c(nc(C(=O)O)c1)C(=O)C(=O)c2cc(C(=O)O)nc23
FormulaC14 H6 N2 O8
NamePYRROLOQUINOLINE QUINONE
ChEMBLCHEMBL1235421
DrugBankDB03205
ZINCZINC000001532545
PDB chain9c4o Chain A Residue 802 [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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PDB9c4o High-affinity PQQ import is widespread in Gram-negative bacteria.
Resolution1.99 Å
Binding residue
(original residue number in PDB)		Q84 Y99 Q121 K274 I276 R304 T306 Q308 Q310 I327 L329 R365 N477 Y481 R536
Binding residue
(residue number reindexed from 1)		Q46 Y61 Q83 K236 I238 R266 T268 Q270 Q272 I289 L291 R327 N439 Y443 R498
Annotation score4
Gene Ontology
Molecular Function
GO:0015344 siderophore uptake transmembrane transporter activity
Biological Process
GO:0030003 intracellular monoatomic cation homeostasis
GO:0033214 siderophore-dependent iron import into cell
GO:0044718 siderophore transmembrane transport
Cellular Component
GO:0009279 cell outer membrane
GO:0016020 membrane
GO:1902495 transmembrane transporter complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:9c4o, PDBe:9c4o, PDBj:9c4o
PDBsum9c4o
PubMed
UniProtP76115|PQQU_ECOLI Pyrroloquinoline quinone transporter (Gene Name=pqqU)

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