Structure of PDB 3fmr Chain A Binding Site BS03

Receptor Information
>3fmr Chain A (length=356) Species: 6035 (Encephalitozoon cuniculi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CILLNQAEELPIEFLPKDGVYGKGKLFDSRNMEIENFTESDILQDARRAA
EAHRRARYRVQSIVRPGITLLEIVRSIEDSTRTLLKGERNNGIGFPAGMS
MNSCAAHYTVNPGEQDIVLKEDDVLKIDFGTHSDGRIMDSAFTVAFKENL
EPLLVAAREGTETGIKSLGVDVRVCDIGRDINEVISSYEVEIGGRMWPIR
PISDLHGHSISQFRIHGGISIPAVNNRDTTRIKGDSFYAVETFATTGKGS
IDDRPPCSHFVLNTYKSRKLFNKDLIKVYEFVKDSLGTLPFSPRHLDYYG
LVKGGSLKSVNLLTMMGLLTPYPPLNDIDGCKVAQFEHTVYLSEHGKEVL
TRGDDY
Ligand information
Ligand IDTN4
InChIInChI=1S/C19H30ClNO6/c1-11(2)6-7-13-19(4,27-13)16-15(25-5)12(8-9-18(16,3)24)26-17(23)21-14(22)10-20/h6,12-13,15-16,24H,7-10H2,1-5H3,(H,21,22,23)/t12-,13-,15-,16+,18-,19+/m1/s1
InChIKeyOUUSPVSSNHLIGE-AGYLCKTBSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01ClCC(=O)NC(=O)OC2CCC(O)(C(C1(OC1C/C=C(/C)C)C)C2OC)C
OpenEye OEToolkits 1.7.2CC(=CCC1C(O1)(C)C2C(C(CCC2(C)O)OC(=O)NC(=O)CCl)OC)C
CACTVS 3.370CO[CH]1[CH](CC[C](C)(O)[CH]1[C]2(C)O[CH]2CC=C(C)C)OC(=O)NC(=O)CCl
OpenEye OEToolkits 1.7.2CC(=CC[C@@H]1C(O1)(C)[C@H]2[C@@H]([C@@H](CC[C@@]2(C)O)OC(=O)NC(=O)CCl)OC)C
CACTVS 3.370CO[C@@H]1[C@@H](CC[C@@](C)(O)[C@H]1[C@@]2(C)O[C@@H]2CC=C(C)C)OC(=O)NC(=O)CCl
FormulaC19 H30 Cl N O6
Name(1R,2S,3S,4R)-4-hydroxy-2-methoxy-4-methyl-3-[(2R,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]cyclohexyl (chloroacetyl)carbamate;
TNP-470 (Open form)
ChEMBL
DrugBank
ZINCZINC000015285990
PDB chain3fmr Chain A Residue 451 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3fmr Structure of a microsporidian methionine aminopeptidase type 2 complexed with fumagillin and TNP-470.
Resolution2.89 Å
Binding residue
(original residue number in PDB)		F97 H109 D206 L207 H208 H218 Y324
Binding residue
(residue number reindexed from 1)		F95 H107 D204 L205 H206 H216 Y322
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.97,IC50=10.6nM
Enzymatic activity
Catalytic site (original residue number in PDB) D130 D141 H210 H218 E243 E339
Catalytic site (residue number reindexed from 1) D128 D139 H208 H216 E241 E337
Enzyme Commision number 3.4.11.18: methionyl aminopeptidase.
Gene Ontology
Molecular Function
GO:0004177 aminopeptidase activity
GO:0004239 initiator methionyl aminopeptidase activity
GO:0008235 metalloexopeptidase activity
GO:0046872 metal ion binding
GO:0070006 metalloaminopeptidase activity
Biological Process
GO:0006508 proteolysis
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3fmr, PDBe:3fmr, PDBj:3fmr
PDBsum3fmr
PubMed19660503
UniProtQ8SR45|MAP2_ENCCU Methionine aminopeptidase 2 (Gene Name=MAP2)

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