Structure of PDB 4wn9 Chain A Binding Site BS01

Receptor Information
>4wn9 Chain A (length=517) Species: 1501 (Clostridium pasteurianum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NLKDEILEKYIPKTKKTRSGHIVIKTEETPNPEIVANTRTVPGIITARGC
AYAGCKGVVMGPIKDMVHITHGPIGCSFYTWGGRRFKSKPENGTGLNFNE
YVFSTDMQESDIVFGGVNKLKDAIHEAYEMFHPAAIGVYATCPVGLIGDD
ILAVAATASKEIGIPVHAFSCEGYKGVSQSAGHHIANNTVMTDIIGKGNK
EQKKYSINVLGEYNIGGDAWEMDRVLEKIGYHVNATLTGDATYEKVQNAD
KADLNLVQCHRSINYIAEMMETKYGIPWIKCNFIGVDGIVETLRDMAKCF
DDPELTKRTEEVIAEEIAAIQDDLDYFKEKLQGKTACLYVGGSRSHTYMN
MLKSFGVDSLVAGFEFAHRDDYEGREVIPTIKIDADSKNIPEITVTPDEQ
KYRVVIPEDKVEELKKAGVPLSSYGGMMKEMHDGTILIDDMNHHDMEVVL
EKLKPDMFFAGIKEKFVIQKGGVLSKQLHSYDYNGPYAGFRGVVNFGHEL
VNGIYTPAWKMITPPWK
Ligand information
Ligand IDICS
InChIInChI=1S/C.7Fe.Mo.9S
InChIKeyDDQFAOMIVKLFON-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370S1|2[Fe]|3S4|[Fe]15S[Fe]67S|8[Mo]9|S%10[Fe]%11|8S[Fe]%12|2S|3[Fe]4%13S[Fe]%10(|S69)[C]57%11%12%13
OpenEye OEToolkits 1.7.2C12345[Fe]67S[Fe]18[S]9[Fe]21S[Fe]32[S]6[Fe]3[S]7[Fe]4([S]23)S[Fe]52[S]8[Mo]9[S]12
FormulaC Fe7 Mo S9
Nameiron-sulfur-molybdenum cluster with interstitial carbon
ChEMBL
DrugBank
ZINC
PDB chain4wn9 Chain A Residue 602 [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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PDB4wn9 Substrate Pathways in the Nitrogenase MoFe Protein by Experimental Identification of Small Molecule Binding Sites.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		V61 R87 H186 Y216 C262 S265 G344 G345 S346 R347 F369 H482
Binding residue
(residue number reindexed from 1)		V58 R84 H183 Y213 C259 S262 G341 G342 S343 R344 F366 H479
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) C53 A56 R87 H186
Catalytic site (residue number reindexed from 1) C50 A53 R84 H183
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
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4wn9, PDBe:4wn9, PDBj:4wn9
PDBsum4wn9
PubMed25710326
UniProtP00467|NIFD_CLOPA Nitrogenase molybdenum-iron protein alpha chain (Gene Name=nifD)

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