Structure of PDB 4wes Chain A Binding Site BS01

Receptor Information
>4wes Chain A (length=519) Species: 1262449 (Clostridium pasteurianum DSM 525 = ATCC 6013) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ENLKDEILEKYIPKTKKTRSGHIVIKTEETPNPEIVANTRTVPGIITARG
CAYAGCKGVVMGPIKDMVHITHGPIGCSFYTWGGRRFKSKPENGTGLNFN
EYVFSTDMQESDIVFGGVNKLKDAIHEAYEMFHPAAIGVYATCPVGLIGD
DILAVAATASKEIGIPVHAFSCEGYKGVSQSAGHHIANNTVMTDIIGKGN
KEQKKYSINVLGEYNIGGDAWEMDRVLEKIGYHVNATLTGDATYEKVQNA
DKADLNLVQCHRSINYIAEMMETKYGIPWIKCNFIGVDGIVETLRDMAKC
FDDPELTKRTEEVIAEEIAAIQDDLDYFKEKLQGKTACLYVGGSRSHTYM
NMLKSFGVDSLVAGFEFAHRDDYEGREVIPTIKIDADSKNIPEITVTPDE
QKYRVVIPEDKVEELKKAGVPLSSYGGMMKEMHDGTILIDDMNHHDMEVV
LEKLKPDMFFAGIKEKFVIQKGGVLSKQLHSYDYNGPYAGFRGVVNFGHE
LVNGIYTPAWKMITPPWKK
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 chain4wes 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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PDB4wes Nitrogenase MoFe protein from Clostridium pasteurianum at 1.08 angstrom resolution: comparison with the Azotobacter vinelandii MoFe protein.
Resolution1.08 Å
Binding residue
(original residue number in PDB)		V61 R87 H186 Y216 C262 S265 V343 G344 G345 S346 R347 F369 H482
Binding residue
(residue number reindexed from 1)		V59 R85 H184 Y214 C260 S263 V341 G342 G343 S344 R345 F367 H480
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) C53 A56 R87 H186
Catalytic site (residue number reindexed from 1) C51 A54 R85 H184
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:4wes, PDBe:4wes, PDBj:4wes
PDBsum4wes
PubMed25664737
UniProtP00467|NIFD_CLOPA Nitrogenase molybdenum-iron protein alpha chain (Gene Name=nifD)

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