Structure of PDB 1mio Chain A Binding Site BS02

Receptor Information
>1mio Chain A (length=525) Species: 1501 (Clostridium pasteurianum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SENLKDEILEKYIPKTKKTRSGHIVIKTEETPNPEIVANTRTVPGIITAR
GCAYAGCKGVVMGPIKDMVHITHGPIGCSFYTWGGRRFKSKPENGTGLNF
NEYVFSTDMQESDIVFGGVNKLKDAIHEAYEMFHPAAIGVYATCPVGLIG
DDILAVAATASKEIGIPVHAFSCEGYKGVSQSAGHHIANNTVMTDIIGKG
NKEQKKYSINVLGEYNIGGDAWEMDRVLEKIGYHVNATLTGDATYEKVQN
ADKADLNLVQCHRSINYIAEMMETKYGIPWIKCNFIGVDGIVETLRDMAK
CFDDPELTKRTEEVIAEEIAAIQDDLDYFKEKLQGKTACLYVGGSRSHTY
MNMLKSFGVDSLVAGFEFAHRDDYEGREVIPTIKIDADSKNIPEITVTPD
EQKYRVVIPEDKVEELKKAGVPLSSYGGMMKEMHDGTILIDDMNHHDMEV
VLEKLKPDMFFAGIKEKFVIQKGGVLSKQLHSYDYNGPYAGFRGVVNFGH
ELVNGIYTPAWKMITPPWKKASSES
Ligand information
Ligand IDCLP
InChIInChI=1S/8Fe.S2.6S/c;;;;;;;;1-2;;;;;;
InChIKeyMJXAKWFPOPRKKV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7[S]12[Fe]3[S]4[Fe]1S5([Fe]2[S]3[Fe]45)S67[Fe]8[S]9[Fe]6[S]1[Fe]9[S]8[Fe]71
CACTVS 3.385S1[Fe]S[Fe]2S[Fe][S]2([Fe]1)[S]34[Fe]S[Fe]S[Fe]3S[Fe]4
FormulaFe8 S8
NameFE-S CLUSTER
ChEMBL
DrugBank
ZINC
PDB chain1mio Chain B Residue 498 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1mio X-ray crystal structure of the nitrogenase molybdenum-iron protein from Clostridium pasteurianum at 3.0-A resolution.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		C53 Y55 P76 G78 C79 C145 G176
Binding residue
(residue number reindexed from 1)		C52 Y54 P75 G77 C78 C144 G175
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C53 A56 R87 H186
Catalytic site (residue number reindexed from 1) C52 A55 R86 H185
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:1mio, PDBe:1mio, PDBj:1mio
PDBsum1mio
PubMed8393705
UniProtP00467|NIFD_CLOPA Nitrogenase molybdenum-iron protein alpha chain (Gene Name=nifD)

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