Structure of PDB 6eq8 Chain A Binding Site BS01

Receptor Information
>6eq8 Chain A (length=671) Species: 358 (Agrobacterium tumefaciens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AFETTTPPEPPQFPAEGKINYVARDTILEFKALPSYSEPDWITEKFEKAG
KLPPLKERLPEEPLVYKTGNMPDGVGVYGDTMRHVVGGRPEGWNYIAGQS
QGWGGIDIALSECLTRTAPLFQVDAKDTEPLPNLAKSWEWSEDGHTLTMH
LVKGAKWSDGEAFNADDVMFYWEDAVVDPNVSPLGGGASPEAFGEGTTLK
KIDDYTVEWTFKAAFPKQYLYTMAYPSFCPGPSHILKPQHPKYSKNTYNQ
FKNAFPPEYMNMPVMGAWVPVSYRPDDLIVLRRNPYYWKVDEKGQQLPYL
NEVHYKLSTWADRDVQAVAGSGDFSNLEQPENFVASLKRAADPNAPARLA
FGPRLIGYNLQMNFSANGWGNPDERGQAIRELNRNEVFRQAVTSALDRKA
IGDSLVKGPFTAIYPGGISSGTSFYDRASTVYYPFNLEGAKAALASIGLK
DTDGDGFLNFPKETLGGRNVEITLLVNNGYATDKSLAEGLVGQMAKLGLR
VVIHSLDSNQRDAAHYGGQFDWLVRRNSTELSSVVQNTEQLAPVGPRTSW
NHRSPEGKELDLMPFEKEMADIVRKFISSQDNAERADLMKQYQKVYTQNL
YTIGLTEYPGALIVNKRFSNVPQGTPIFMFNWAEDAIIRERLWVAADKQG
KYELFPQQLPGKPGEGGPINH
Ligand information
Ligand IDBQZ
InChIInChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5-,6-,7+,8+,9+,10-,11-,12-/m1/s1
InChIKeyVCWMRQDBPZKXKG-DXNLKLAMSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O
OpenEye OEToolkits 2.0.6C(C1C(C(C(C(O1)OC2C(C(C(C(C2O)O)O)O)O)O)O)O)O
OpenEye OEToolkits 2.0.6C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC2[C@H]([C@H](C([C@H]([C@@H]2O)O)O)O)O)O)O)O)O
CACTVS 3.385OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O
FormulaC12 H22 O11
Namegalactinol
ChEMBL
DrugBank
ZINCZINC000100053716
PDB chain6eq8 Chain A Residue 716 [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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PDB6eq8 The plant defense signal galactinol is specifically used as a nutrient by the bacterial pathogenAgrobacterium fabrum.
Resolution2.19 Å
Binding residue
(original residue number in PDB)		W110 G111 W317 R320 N333 E335 Y487 S515 R533 W639 E641
Binding residue
(residue number reindexed from 1)		W103 G104 W310 R313 N326 E328 Y480 S508 R526 W632 E634
Annotation score4
Binding affinityMOAD: Kd=0.12uM
External links