Structure of PDB 2xv1 Chain A Binding Site BS01

Receptor Information
>2xv1 Chain A (length=283) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EKKKIEYLDKTYEVTVPTDKIAITGSVESMEDAKLLDVHPQGAISFSGKF
PDMFKDITDKAEPTGEKMEPNIEKILEMKPDVILASTKFPEKTLQKISTA
GTTIPVSHISSNWKENMMLLAQLTGKEKKAKKIIADYEQDLKETKTKIND
KAKDSKALVIRIRQGNIYIYPEQVYFNSTLYGDLGLKAPNEVKAAKAQEL
ISLEKLSEMNPDHIFVQFSDDENADKPDALKDLEKNPIWKSLKAVKEDHV
YVNSVDPLAQGGTAWSKVRFLKAAAEKLTQNKL
Ligand information
Ligand IDECA
InChIInChI=1S/C30H27N3O9/c34-22-7-1-4-19(25(22)37)28(40)31-13-16-10-17(14-32-29(41)20-5-2-8-23(35)26(20)38)12-18(11-16)15-33-30(42)21-6-3-9-24(36)27(21)39/h1-12,34-39H,13-15H2,(H,31,40)(H,32,41)(H,33,42)
InChIKeyGCTFIRZGPIUOAK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(c1cccc(O)c1O)NCc2cc(cc(c2)CNC(=O)c3cccc(O)c3O)CNC(=O)c4cccc(O)c4O
OpenEye OEToolkits 1.5.0c1cc(c(c(c1)O)O)C(=O)NCc2cc(cc(c2)CNC(=O)c3cccc(c3O)O)CNC(=O)c4cccc(c4O)O
CACTVS 3.341Oc1cccc(C(=O)NCc2cc(CNC(=O)c3cccc(O)c3O)cc(CNC(=O)c4cccc(O)c4O)c2)c1O
FormulaC30 H27 N3 O9
NameN,N',N''-[BENZENE-1,3,5-TRIYLTRIS(METHYLENE)]TRIS(2,3-DIHYDROXYBENZAMIDE)
ChEMBLCHEMBL1232471
DrugBank
ZINCZINC000005707076
PDB chain2xv1 Chain A Residue 1301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB2xv1 The Siderophore Binding Protein Feua Shows Limited Promiscuity Toward Exogenous Triscatecholates
Resolution2.15 Å
Binding residue
(original residue number in PDB)		K84 M85 K105 F106 R180 Y187 Q215
Binding residue
(residue number reindexed from 1)		K67 M68 K88 F89 R163 Y170 Q198
Annotation score1
Binding affinityMOAD: Kd=1.03uM
PDBbind-CN: -logKd/Ki=5.99,Kd=1.03uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0006826 iron ion transport
Cellular Component
GO:0005737 cytoplasm
GO:0005886 plasma membrane
GO:0030288 outer membrane-bounded periplasmic space
GO:0045121 membrane raft

View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2xv1, PDBe:2xv1, PDBj:2xv1
PDBsum2xv1
PubMed21802011
UniProtP40409|FEUA_BACSU Iron-uptake system-binding protein (Gene Name=feuA)

[Back to BioLiP]