Structure of PDB 5jj5 Chain A Binding Site BS01

Receptor Information
>5jj5 Chain A (length=308) Species: 1313 (Streptococcus pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GHAPDKIVLDHAFGQTILDKKPERVATIAWGNHDVALALGIVPVGFSKAN
YGVSADKGVLPWTEEKIKELNGKANLFDDLDGLNFEAISNSKPDVILAGY
SGITKEDYDTLSKIAPVAAYKSKPWQTLWRDMIKIDSKALGMEKEGDELI
KNTEARISKELEKHPEIKGKIKGKKVLFTMINAADTSKFWIYTSKDPRAN
YLTDLGLVFPESLKEFESEDSFAKEISAEEANKINDADVIITYGDDKTLE
ALQKDPLLGKINAIKNGAVAVIPDNTPLAASCTPTPLSINYTIEEYLNLL
GNACKNAK
Ligand information
Ligand ID6L0
InChIInChI=1S/C27H46N6O9/c34-22-10-14-26(38)32(41)20-8-3-6-18-30-24(36)12-15-27(39)33(42)21-9-2-5-17-29-23(35)11-13-25(37)31(40)19-7-1-4-16-28-22/h1,7,40-42H,2-6,8-21H2,(H,28,34)(H,29,35)(H,30,36)/b7-1+
InChIKeySHTNNSLDUIEFSM-LREOWRDNSA-N
SMILES
SoftwareSMILES
CACTVS 3.385ON1CCCCCNC(=O)CCC(=O)N(O)CC=CCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC1=O
CACTVS 3.385ON1CCCCCNC(=O)CCC(=O)N(O)C\C=C\CCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC1=O
OpenEye OEToolkits 2.0.4C1CCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CC=CCCNC(=O)CCC(=O)N(CC1)O)O)O
OpenEye OEToolkits 2.0.4C1CCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(C/C=C/CCNC(=O)CCC(=O)N(CC1)O)O)O
ACDLabs 12.01C1CC(NCCCCCN(C(CCC(=O)NCCC=CCN(C(CCC(=O)NCCCCCN(C1=O)O)=O)O)=O)O)=O
FormulaC27 H46 N6 O9
Name(8E)-6,17,28-trihydroxy-1,6,12,17,23,28-hexaazacyclotritriacont-8-ene-2,5,13,16,24,27-hexone
ChEMBL
DrugBank
ZINCZINC000584904849
PDB chain5jj5 Chain A Residue 402 [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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PDB5jj5 Crystal structure of iron uptake ABC transporter substrate-binding protein PiaA from Streptococcus pneumoniae Canada MDR_19A bound to hydroxymate siderophore ferrioxamine E and iron(III)
Resolution2.3 Å
Binding residue
(original residue number in PDB)
N83 Y84 Y133 W158 M213 W223 Y225 R231 F255 Y276
Binding residue
(residue number reindexed from 1)
N50 Y51 Y100 W125 M180 W190 Y192 R198 F222 Y243
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Cellular Component
GO:0030288 outer membrane-bounded periplasmic space

View graph for
Cellular Component
External links
PDB RCSB:5jj5, PDBe:5jj5, PDBj:5jj5
PDBsum5jj5
PubMed
UniProtA0A062WLD9

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