Structure of PDB 1qgu Chain A Binding Site BS02

Receptor Information
>1qgu Chain A (length=478) Species: 573 (Klebsiella pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TNATGERNLALIQEVLEVFPETARKERRKHMMVSDPKMKSVGKCIISNRK
SQPGVMTVRGCAYAGSKGVVFGPIKDMAHISHGPVGCGQYSRAGRRNYYT
GVSGVDSFGTLNFTSDFQERDIVFGGDKKLSKLIEEMELLFPLTKGITIQ
SECPVGLIGDDISAVANASSKALDKPVIPVRCEGFRGVSQSLGHHIANDV
VRDWILNNREGQPFETTPYDVAIIGDYNIGGDAWASRILLEEMGLRVVAQ
WSGDGTLVEMENTPFVKLNLVHCYRSMNYIARHMEEKHQIPWMEYNFFGP
TKIAESLRKIADQFDDTIRANAEAVIARYEGQMAAIIAKYRPRLEGRKVL
LYMGGLRPRHVIGAYEDLGMEIIAAGYEFAHNDDYDRTLPDLKEGTLLFD
DASSYELEAFVKALKPDLIGSGIKEKYIFQKMGVPFRQMHSWDYSGPYHG
YDGFAIFARDMDMTLNNPAWNELTAPWL
Ligand information
Ligand IDCLF
InChIInChI=1S/8Fe.7S
InChIKeyJKVMXLBGZBULKV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7[S]12[Fe]3[S]4[Fe]1S567([Fe]2[S]3[Fe]45)[Fe]8[S]9[Fe]6[S]1[Fe]9[S]8[Fe]71
CACTVS 3.385S1[Fe]S[Fe]2S[Fe][S]234([Fe]1)[Fe]S[Fe]S[Fe]3S[Fe]4
FormulaFe8 S7
NameFE(8)-S(7) CLUSTER
ChEMBL
DrugBank
ZINC
PDB chain1qgu Chain A Residue 505 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1qgu New insights into structure-function relationships in nitrogenase: A 1.6 A resolution X-ray crystallographic study of Klebsiella pneumoniae MoFe-protein.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		C61 Y63 G86 C87 Y90 C153 G184
Binding residue
(residue number reindexed from 1)		C61 Y63 G86 C87 Y90 C153 G184
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C61 A64 R95 H194
Catalytic site (residue number reindexed from 1) C61 A64 R95 H194
Enzyme Commision number 1.18.6.1: nitrogenase.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016163 nitrogenase activity
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
GO:0051536 iron-sulfur cluster binding
Biological Process
GO:0009399 nitrogen fixation
Cellular Component
GO:0016612 molybdenum-iron nitrogenase complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1qgu, PDBe:1qgu, PDBj:1qgu
PDBsum1qgu
PubMed10525412
UniProtP00466|NIFD_KLEPN Nitrogenase molybdenum-iron protein alpha chain (Gene Name=nifD)

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