Structure of PDB 6bbl Chain D Binding Site BS03

Receptor Information
>6bbl Chain D (length=522) Species: 354 (Azotobacter vinelandii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SQQVDKIKASYPLFLDQDYKDMLAKKRDGFEEKYPQDKIDEVFQWTTTKE
YQELNFQREALTVNPAKACQPLGAVLCALGFEKTMPYVHGSQGCVAYFRS
YFNRHFREPVSCVSDSMTEDAAVFGGQQNMKDGLQNCKATYKPDMIAVST
TCMAEVIGDDLNAFINNSKKEGFIPDEFPVPFAHTPSFVGSHVTGWDNMF
EGIARYFTLKSMDDKVVGSNKKINIVPGFETYLGNFRVIKRMLSEMGVGY
SLLSDPEEVLDTPADGQFRMYAGGTTQEEMKDAPNALNTVLLQPWHLEKT
KKFVEGTWKHEVPKLNIPMGLDWTDEFLMKVSEISGQPIPASLTKERGRL
VDMMTDSHTWLHGKRFALWGDPDFVMGLVKFLLELGCEPVHILCHNGNKR
WKKAVDAILAASPYGKNATVYIGKDLWHLRSLVFTDKPDFMIGNSYGKFI
QRDTLHKGKEFEVPLIRIGFPIFDRHHLHRSTTLGYEGAMQILTTLVNSI
LERLDEETRGMQATDYNHDLVR
Ligand information
Ligand ID1CL
InChIInChI=1S/8Fe.7S
InChIKeyJKVMXLBGZBULKV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6[S]12[Fe][S]3[Fe]1[S]([Fe]2)[Fe]3S45[Fe]6[S]7[Fe]4[S]8[Fe]7[S]6[Fe]58
CACTVS 3.370[Fe]|1|2S|3[Fe]S|1[Fe]S|2[Fe]|3[S]45[Fe]|6S|7[Fe]|8S|6[Fe]4S|8[Fe]5|7
FormulaFe8 S7
NameFE(8)-S(7) CLUSTER, OXIDIZED
ChEMBL
DrugBank
ZINC
PDB chain6bbl Chain C Residue 505 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6bbl Structural characterization of the nitrogenase molybdenum-iron protein with the substrate acetylene trapped near the active site.
Resolution1.68 Å
Binding residue
(original residue number in PDB)		C70 G94 C95 Y98 T152 C153 S188
Binding residue
(residue number reindexed from 1)		C69 G93 C94 Y97 T151 C152 S187
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) C153 V157
Catalytic site (residue number reindexed from 1) C152 V156
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

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6bbl, PDBe:6bbl, PDBj:6bbl
PDBsum6bbl
PubMed29275221
UniProtP07329|NIFK_AZOVI Nitrogenase molybdenum-iron protein beta chain (Gene Name=nifK)

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