Structure of PDB 4hmq Chain A Binding Site BS01

Receptor Information
>4hmq Chain A (length=303) Species: 170187 (Streptococcus pneumoniae TIGR4) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KIVLDHAFGQTILDKKPERVATIAWGNHDVALALGIVPVGFSKANYGVSA
DKGVLPWTEEKIKELNGKANLFDDLDGLNFEAISNSKPDVILAGYSGITK
EDYDTLSKIAPVAAYKSKPWQTLWRDMIKIDSKALGMEKEGDELIKNTEA
RISKELEKHPEIKGKIKGKKVLFTMINAADTSKFWIYTSKDPRANYLTDL
GLVFPESLKEFESEDSFAKEISAEEANKINDADVIITYGDDKTLEALQKD
PLLGKINAIKNGAVAVIPDNTPLAASCTPTPLSINYTIEEYLNLLGNACK
NAK
Ligand information
Ligand IDFCE
InChIInChI=1S/C27H42N9O12.Fe/c1-16(37)34(46)10-4-7-19-25(43)30-14-23(41)28-13-22(40)29-15-24(42)31-20(8-5-11-35(47)17(2)38)26(44)33-21(27(45)32-19)9-6-12-36(48)18(3)39;/h19-21H,4-15H2,1-3H3,(H,28,41)(H,29,40)(H,30,43)(H,31,42)(H,32,45)(H,33,44);/q-3;+3/t19-,20-,21-;/m0./s1
InChIKeyGGUNGDGGXMHBMJ-OCIDDWSYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1=O[Fe]2345O=C(N(O2)CCC[C@H]6C(=O)NC(CCCN(O3)C(=O4)C)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CCCN1O5)C(=O)N6)C
CACTVS 3.370CC1=O|[Fe]2|345|O=C(C)[N@@](CCC[C@@H]6NC(=O)[C@H](CCC[N@@](O2)C(=O|3)C)NC(=O)[C@H](CCC[N@@]1O4)NC(=O)CNC(=O)CNC(=O)CNC6=O)O5
CACTVS 3.370CC1=O|[Fe]2|345|O=C(C)[N](CCC[CH]6NC(=O)[CH](CCC[N](O2)C(=O|3)C)NC(=O)[CH](CCC[N]1O4)NC(=O)CNC(=O)CNC(=O)CNC6=O)O5
OpenEye OEToolkits 1.7.6CC1=O[Fe]2345O=C(N(O2)CCCC6C(=O)NCC(=O)NCC(=O)NCC(=O)NC(CCCN1O3)C(=O)NC(CCCN(O4)C(=O5)C)C(=O)N6)C
ACDLabs 12.01O=C1NCC(=O)NCC(=O)NCC(=O)NC5C(=O)NC3C(=O)NC1CCCN6O[Fe]24(O=C(N(O2)CCC3)C)(O=C(N(O4)CCC5)C)O=C6C
FormulaC27 H42 Fe N9 O12
NameFERRICHROME
ChEMBL
DrugBank
ZINC
PDB chain4hmq Chain A Residue 401 [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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PDB4hmq Structures of Streptococcus pneumoniae PiaA and Its Complex with Ferrichrome Reveal Insights into the Substrate Binding and Release of High Affinity Iron Transporters
Resolution2.1 Å
Binding residue
(original residue number in PDB)		W63 N83 Y84 W158 M213 W223 Y225 R231 F255
Binding residue
(residue number reindexed from 1)		W25 N45 Y46 W120 M175 W185 Y187 R193 F217
Annotation score4
Binding affinityPDBbind-CN: -logKd/Ki=8.24,Kd=5.8nM
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:4hmq, PDBe:4hmq, PDBj:4hmq
PDBsum4hmq
PubMed23951167
UniProtA0A0H2UPT5

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