Structure of PDB 2b3x Chain A Binding Site BS01

Receptor Information
>2b3x Chain A (length=888) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SNPFAHLAEPLDPVQPGKKFFNLNKLEDSRYGRLPFSIRVLLEAAIRNCD
EFLVKKQDIENILHWNVTQHKNIEVPFKPARVILQDFTGVPAVVDFAAMR
DAVKKLGGDPEKINPVCPADLVIDHSIQVDFNRRADSLQKNQDLEFERNR
ERFEFLKWGSQAFHNMRIIPPGSGIIHQVNLEYLARVVFDQDGYYYPDSL
VGTDSHTTMIDGLGILGWGVGGIEAEAVMLGQPISMVLPQVIGYRLMGKP
HPLVTSTDIVLTITKHLRQVGVVGKFVEFFGPGVAQLSIADRATIANMCP
EYGATAAFFPVDEVSITYLVQTGRDEEKLKYIKKYLQAVGMFRDFNDPSQ
DPDFTQVVELDLKTVVPCCSGPKRPQDKVAVSDMKKDFESCLGAKQGFKG
FQVAPEHHNDHKTFIYDNTEFTLAHGSVVIAAITSCTNTSNPSVMLGAGL
LAKKAVDAGLNVMPYIKTSLSPGSGVVTYYLQESGVMPYLSQLGFDVVGY
GCMTCIGNSGPLPEPVVEAITQGDLVAVGVLSGNRNFEGRVHPNTRANYL
ASPPLVIAYAIAGTIRIDFEKEPLGVNAKGQQVFLKDIWPTRDEIQAVER
QYVIPGMFKEVYQKIETVNESWNALATPSDKLFFWNSKSTYIKSPPFFEN
LTLDLQPPKSIVDAYVLLNLGDSVTTDHISPAGNIARNSPAARYLTNRGL
TPREFNSYGSRRGNDAVMARGTFANIRLLNRFLNKQAPQTIHLPSGEILD
VFDAAERYQQAGLPLIVLAGKEYGAGSSRDWAAKGPFLLGIKAVLAESYE
RIHRSNLVGMGVIPLEYLPGENADALGLTGQERYTIIIPENLKPQMKVQV
KLDTGKTFQAVMRFDTDVELTYFLNGGILNYMIRKMAK
Ligand information
Ligand IDSF4
InChIInChI=1S/4Fe.4S
InChIKeyLJBDFODJNLIPKO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7[S]12[Fe]3[S]4[Fe]1[S]5[Fe]2[S]3[Fe]45
CACTVS 3.385S1[Fe]S[Fe]1.S2[Fe]S[Fe]2
FormulaFe4 S4
NameIRON/SULFUR CLUSTER
ChEMBL
DrugBank
ZINC
PDB chain2b3x Chain A Residue 1000 [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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PDB2b3x Crystal structure of human iron regulatory protein 1 as cytosolic aconitase
Resolution2.54 Å
Binding residue
(original residue number in PDB)		I176 H207 C437 C503 C506 I507 N535
Binding residue
(residue number reindexed from 1)		I175 H206 C436 C502 C505 I506 N534
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D125 H126 D205 R536 S778 R780
Catalytic site (residue number reindexed from 1) D124 H125 D204 R535 S777 R779
Enzyme Commision number 4.2.1.3: aconitate hydratase.
Gene Ontology
Molecular Function
GO:0000900 mRNA regulatory element binding translation repressor activity
GO:0003723 RNA binding
GO:0003994 aconitate hydratase activity
GO:0005515 protein binding
GO:0016829 lyase activity
GO:0030350 iron-responsive element binding
GO:0046872 metal ion binding
GO:0051536 iron-sulfur cluster binding
GO:0051538 3 iron, 4 sulfur cluster binding
GO:0051539 4 iron, 4 sulfur cluster binding
Biological Process
GO:0006099 tricarboxylic acid cycle
GO:0006101 citrate metabolic process
GO:0006417 regulation of translation
GO:0006879 intracellular iron ion homeostasis
GO:0009791 post-embryonic development
GO:0010040 response to iron(II) ion
GO:0010468 regulation of gene expression
GO:0017148 negative regulation of translation
GO:0050892 intestinal absorption
Cellular Component
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005783 endoplasmic reticulum
GO:0005794 Golgi apparatus
GO:0005829 cytosol
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2b3x, PDBe:2b3x, PDBj:2b3x
PDBsum2b3x
PubMed16407072
UniProtP21399|ACOHC_HUMAN Cytoplasmic aconitate hydratase (Gene Name=ACO1)

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