Structure of PDB 6tfs Chain A Binding Site BS01

Receptor Information
>6tfs Chain A (length=493) Species: 358 (Agrobacterium tumefaciens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AKTELSMGVASEDVTTLDPHFATTTSDRTLVSYIYGALVRFAPGSANPSS
IEADLAESWESNADQLVWTFKLRPDVKWQGGYGNVTADDVVFSLDKARDP
KRSAFSGDYAAIQKVEAVDAKTVRITLTRRVPSLLALLSNFSGGFIIPKK
AFKERGDDFKRRPVGFGPFQVESIQPGQSVTLTANAEYFRGKPKLSKISY
RFLNNEAARDLAFESGELDVEQGNQDQRWLQRLTANPENVVDTIEPAELN
LLHINITKPPFNDIRVRQALAHTVNAAQIAKYRGERVNRAVPSVIPSNNL
GFDPDAGVLNYDPAQSKKLLAEAGFPNGVTVTMVASQLPGLESLAQLIQA
QVAEGGFTLNLQPVEHAAWHQMIRKDLSPIVLYGAARFPIADYYLTQFYH
SASEIGKPTQVVNFSHCNVADKQIEAARTETDPNKQIELWKEAQKLIVSN
VCAIPLTENLGTWARKNKLGWGFELKGSMPSAPLITEQTYFKD
Ligand information
Ligand IDN7T
InChIInChI=1S/C11H19NO9/c13-4-7(15)10(19)9(18)6(14)3-12-5(11(20)21)1-2-8(16)17/h5,7,9-10,12-13,15,18-19H,1-4H2,(H,16,17)(H,20,21)/t5-,7+,9+,10+/m0/s1
InChIKeyPUFNBARRTADWAC-AJGMQJJTSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC[CH](O)[CH](O)[CH](O)C(=O)CN[CH](CCC(O)=O)C(O)=O
CACTVS 3.385OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)CN[C@@H](CCC(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7C(CC(=O)O)C(C(=O)O)NCC(=O)C(C(C(CO)O)O)O
OpenEye OEToolkits 2.0.7C(CC(=O)O)[C@@H](C(=O)O)NCC(=O)[C@H]([C@@H]([C@@H](CO)O)O)O
FormulaC11 H19 N O9
Name(2~{S})-2-[[(3~{S},4~{R},5~{R})-3,4,5,6-tetrakis(oxidanyl)-2-oxidanylidene-hexyl]amino]pentanedioic acid
ChEMBL
DrugBank
ZINCZINC000079036671
PDB chain6tfs Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6tfs Import pathways of the mannityl-opines into the bacterial pathogen Agrobacterium tumefaciens: structural, affinity and in vivo approaches.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		T24 T26 R29 Q226 E249 N251 R284 L339 G341 H367 H371 Y384 G385 R388 N460
Binding residue
(residue number reindexed from 1)		T23 T25 R28 Q225 E248 N250 R283 L338 G340 H366 H370 Y383 G384 R387 N459
Annotation score1
Binding affinityMOAD: Kd=29.2nM
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:6tfs, PDBe:6tfs, PDBj:6tfs
PDBsum6tfs
PubMed31922182
UniProtO50271

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