Structure of PDB 4wn9 Chain D Binding Site BS04

Receptor Information
>4wn9 Chain D (length=458) Species: 1501 (Clostridium pasteurianum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLDATPKEIVERKALRINPAKTCQPVGAMYAALGIHNCLPHSHGSQGCCS
YHRTVLSRHFKEPAMASTSSFTEGASVFGGGSNIKTAVKNIFSLYNPDII
AVHTTCLSETLGDDLPTYISQMEDAGSIPEGKLVIHTNTPSYVGSHVTGF
ANMVQGIVNYLSENTGAKNGKINVIPGFVGPADMREIKRLFEAMDIPYIM
FPDTSGVLDGPTTGEYKMYPEGGTKIEDLKDTGNSDLTLSLGSYASDLGA
KTLEKKCKVPFKTLRTPIGVSATDEFIMALSEATGKEVPASIEEERGQLI
DLMIDAQQYLQGKKVALLGDPDEIIALSKFIIELGAIPKYVVTGTPGMKF
QKEIDAMLAEAGIEGSKVKVEGDFFDVHQWIKNEGVDLLISNTYGKFIAR
EENIPFVRFGFPIMDRYGHYYNPKVGYKGAIRLVEEITNVILDKIERECT
EEDFEVVR
Ligand information
Ligand IDPRO
InChIInChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1
InChIKeyONIBWKKTOPOVIA-BYPYZUCNSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1C[C@H](NC1)C(=O)O
CACTVS 3.341OC(=O)[C@@H]1CCCN1
CACTVS 3.341OC(=O)[CH]1CCCN1
OpenEye OEToolkits 1.5.0C1CC(NC1)C(=O)O
ACDLabs 10.04O=C(O)C1NCCC1
FormulaC5 H9 N O2
NamePROLINE
ChEMBLCHEMBL54922
DrugBankDB00172
ZINCZINC000000895360
PDB chain4wn9 Chain D Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		Y30 H59 F60 F178 V179 G180 K424
Binding residue
(residue number reindexed from 1)		Y30 H59 F60 F178 V179 G180 K424
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C106 T110
Catalytic site (residue number reindexed from 1) C106 T110
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:4wn9, PDBe:4wn9, PDBj:4wn9
PDBsum4wn9
PubMed25710326
UniProtP11347|NIFK_CLOPA Nitrogenase molybdenum-iron protein beta chain (Gene Name=nifK)

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