Structure of PDB 6hlx Chain A Binding Site BS01

Receptor Information
>6hlx Chain A (length=491) Species: 358 (Agrobacterium tumefaciens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GTLYFGLSGEPSTLDTVVQPGTSGRTVKLAIHRGLVNYGIDGKISPELAE
SYEVSPDAKEFTFHLRQAKFHDGTTVTSADVKASLERILDPKGKASFRNE
LSSISKIETPDEKTVKLTLSTPSVAMIDYLALPESVIVPAAWLAKNADNP
NAAPVGAGPFKFAGWTRGREITVKKFDDYYKKGKPDLDEVHYVFYSDENT
RVNALKSGDVDIIDYVPAKDAADIAKGPETQLLRNTGPFMGLQFNTKFEP
FSKPEVRQAIAYAVDRSAIINTAFNGLGSPIFGIAIPKGYMGYSDAKANY
FSHHVEKAKALLAKAGYPNGFEVRLLATSQYSFQQNTAIAIQSELAKIGI
KVKLDLPDWASRMAKASTGDYDFTVMGSLGEITDADWLSNYYYGGDKLVR
TNNSPYFNDQQINDLLDKGRATVDKAERVKIYDAFVDRALELSPLVYFMW
REQNYAVKKGVTGFTNMPGFLTFQSGLSIENTKIEHHHHHH
Ligand information
Ligand IDG9Z
InChIInChI=1S/C11H17NO8/c13-4-7(15)10(18)9(17)6(14)3-12-5(11(19)20)1-2-8(12)16/h1-2,5-7,9-10,13-15,17-18H,3-4H2,(H,19,20)/t5-,6+,7+,9+,10+/m0/s1
InChIKeyWYIHPABVKQQJFB-SZWOQXJISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6C1=CC(=O)N(C1C(=O)O)CC(C(C(C(CO)O)O)O)O
CACTVS 3.385OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CN1[C@@H](C=CC1=O)C(O)=O
CACTVS 3.385OC[CH](O)[CH](O)[CH](O)[CH](O)CN1[CH](C=CC1=O)C(O)=O
OpenEye OEToolkits 2.0.6C1=CC(=O)N([C@@H]1C(=O)O)C[C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O
FormulaC11 H17 N O8
Nameagropinic acid
ChEMBL
DrugBank
ZINC
PDB chain6hlx Chain A Residue 604 [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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PDB6hlx Structural basis for two efficient modes of agropinic acid opine import into the bacterial pathogenAgrobacterium tumefaciens.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		G45 Y239 Q267 Y355 F357 Q358 W383 R386 G401 T425 N426 R475
Binding residue
(residue number reindexed from 1)		G21 Y215 Q243 Y331 F333 Q334 W359 R362 G377 T401 N402 R451
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.17,Kd=67nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0046872 metal ion binding
GO:1904680 peptide transmembrane transporter activity
Biological Process
GO:0015833 peptide transport
GO:0055085 transmembrane transport
Cellular Component
GO:0030288 outer membrane-bounded periplasmic space
GO:0042597 periplasmic space
GO:0043190 ATP-binding cassette (ABC) transporter complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6hlx, PDBe:6hlx, PDBj:6hlx
PDBsum6hlx
PubMed30552142
UniProtO50260

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