Structure of PDB 8iof Chain B Binding Site BS01

Receptor Information
>8iof Chain B (length=791) Species: 1609975 (Clostridium sp. FS41) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KDYMKRIQALRENYMSRRVEMDILDAYYVTQGFKATEGQPWQIQKAVAMK
TVYENKPIFIQDHELLVGGVAFKPRAGILNPDSACSVIEKELDTISTRKY
DPFYLSEENKKLFMEEVAPYWRGKCVLDRWNAMMPEDVRTMRDGGMLYVD
KKFVRGYGENTPGWRTLLAKGITGIKKEAEEKLAALDDAHGEDVLKQIIF
YKSLIISAEGIIALANRHADLAEKMAEKEADEKRRAELLKIAEVNRNVPA
NPPRNFYEALQSMLTYEFCIFMEQNASSYNLGRMDQYLIQYYEKDLADGT
MTQDEAQELMDCFWIKISEMGLFQDGESAAFSAGYNMTVQVCAGGIDQYG
NDAVNDLSYMTIQATQDTALKEPNMTVRYSISKNPDSFLRKAAECIRMGR
TMPAVYHDDAGIKMLLNKGIPMSQAWDWTPCGCVETNLEGRLKSYTDIGE
ISMGGVVDMVMNNGRSRKTGEQISIRTGDPRDFKTFDDFMAAVKKQIDHF
VHTMATMNSYLDYLSENYRPVPALSLTYPNCMAVGKDYANGGAEFNVGNG
INIIGQADIINSVADIKYLVFDEKKISMDELCRALDADFEGYEHIHKMCM
DAPKYGNDDPKADFCVGEIYNYLVDQIEQYDSPFGKLTAGMLPVSGNVPI
GQSVGALPSGRKAWTPLADGIGATGGTDINGATALLKSISNLPHARFTQG
TQMNLKIDPKLLEGERGLNSMMVLLKTQCTLDIYHTQYNVINPEILMDAQ
KNPGDHKDLLVRVAGYTAFFVELGKDIQDDIIQRTEIENWG
Ligand information
Ligand ID87I
InChIInChI=1S/C6H11NO3/c1-7-3-4(8)2-5(7)6(9)10/h4-5,8H,2-3H2,1H3,(H,9,10)/t4-,5-/m1/s1
InChIKeyFMIPNAUMSPFTHK-RFZPGFLSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1CC(CC1C(=O)O)O
CACTVS 3.385CN1C[CH](O)C[CH]1C(O)=O
CACTVS 3.385CN1C[C@H](O)C[C@@H]1C(O)=O
OpenEye OEToolkits 2.0.7CN1C[C@@H](C[C@@H]1C(=O)O)O
FormulaC6 H11 N O3
Name(2R,4R)-1-methyl-4-hydroxyl-pyrrolidine-2-carboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain8iof Chain B Residue 801 [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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PDB8iof Crystal structure of N-methyl-Cis-4-hydroxy-D-proline dehydratase in Clostridium sp. FS41
Resolution2.33 Å
Binding residue
(original residue number in PDB)		K153 K154 R157 E161 S279 S280 S334 N338 C435 E437 D449 L644 V646
Binding residue
(residue number reindexed from 1)		K151 K152 R155 E159 S277 S278 S332 N336 C433 E435 D447 L642 V644
Annotation score1
Enzymatic activity
Enzyme Commision number 4.1.99.11: benzylsuccinate synthase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0016829 lyase activity
GO:0018805 benzylsuccinate synthase activity
Cellular Component
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:8iof, PDBe:8iof, PDBj:8iof
PDBsum8iof
PubMed
UniProtA0A0F0CL90

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