Structure of PDB 1l5j Chain A Binding Site BS01

Receptor Information
>1l5j Chain A (length=862) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLEEYRKHVAERAAEGIAPKPLDANQMAALVELLKNPPAGEEEFLLDLLT
NRVPPGVDEAAYVKAGFLAAIAKGEAKSPLLTPEKAIELLGTMQGGYNIH
PLIDALDDAKLAPIAAKALSHTLLMFDNFYDVEEKAKAGNEYAKQVMQSW
ADAEWFLNRPALAEKLTVTVFKVTGETNTDDLSPAPDAWSRPDIPLHALA
MLKNAREGIEPDQPGVVGPIKQIEALQQKGFPLAYVGDVVGTGSSRKSAT
NSVLWFMGDDIPHVPNKRGGGLCLGGKIAPIFFNTMEDAGALPIEVDVSN
LNMGDVIDVYPYKGEVRNHETGELLATFELKTDVLIDEVRAGGRIPLIIG
RGLTTKAREALGLPHSDVFRQAKDVAESDRGFSLAQKMVGRACGVKGIRP
GAYCEPKMTSVGSQDTTGPMTRDELKDLACLGFSADLVMQSFCHTAAYPK
PVDVNTHHTLPDFIMNRGGVSLRPGDGVIHSWLNRMLLPDTVGTGGDSHT
RFPIGISFPAGSGLVAFAAATGVMPLDMPESVLVRFKGKMQPGITLRDLV
HAIPLYAIKQGLLTVEKKGKKNIFSGRILEIEGLPDLKVEQAFELTDASA
ERSAAGCTIKLNKEPIIEYLNSNIVLLKWMIAEGYGDRRTLERRIQGMEK
WLANPELLEADADAEYAAVIDIDLADIKEPILCAPNDPDDARPLSAVQGE
KIDEVFIGSCMTNIGHFRAAGKLLDAHKGQLPTRLWVAPPTRMDAAQLTE
EGYYSVFGKSGARIEIPGCSLCMGNQARVADGATVVSTSTRNFPNRLGTG
ANVFLASAELAAVAALIGKLPTPEEYQTYVAQVDKTAVDTYRYLNFNQLS
QYTEKADGVIFQ
Ligand information
Ligand IDF3S
InChIInChI=1S/3Fe.4S
InChIKeyFCXHZBQOKRZXKS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385S1[Fe]S[Fe]2S[Fe]1S2
OpenEye OEToolkits 2.0.7S1[Fe]2S[Fe]3[S]2[Fe]1S3
FormulaFe3 S4
NameFE3-S4 CLUSTER
ChEMBL
DrugBank
ZINC
PDB chain1l5j Chain A Residue 868 [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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PDB1l5j E. coli aconitase B structure reveals a HEAT-like domain with implications for protein-protein recognition.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		H444 V478 H499 S709 C710 C769 C772 T790
Binding residue
(residue number reindexed from 1)		H444 V478 H499 S709 C710 C769 C772 T790
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D497
Catalytic site (residue number reindexed from 1) D497
Enzyme Commision number 4.2.1.3: aconitate hydratase.
4.2.1.99: 2-methylisocitrate dehydratase.
Gene Ontology
Molecular Function
GO:0003723 RNA binding
GO:0003729 mRNA binding
GO:0003730 mRNA 3'-UTR binding
GO:0003994 aconitate hydratase activity
GO:0005515 protein binding
GO:0016829 lyase activity
GO:0046872 metal ion binding
GO:0047456 2-methylisocitrate dehydratase activity
GO:0051539 4 iron, 4 sulfur cluster binding
Biological Process
GO:0006097 glyoxylate cycle
GO:0006099 tricarboxylic acid cycle
GO:0006417 regulation of translation
GO:0019629 propionate catabolic process, 2-methylcitrate cycle
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1l5j, PDBe:1l5j, PDBj:1l5j
PDBsum1l5j
PubMed11992126
UniProtP36683|ACNB_ECOLI Aconitate hydratase B (Gene Name=acnB)

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