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Ligand · INN

INN · N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-3-methyl-L-valyl-N-(2-aminoethyl)-L-alaninamide

INN, N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-3-methyl-L-valyl-N-(2-aminoethyl)-L-alaninamide (C19 H37 N5 O5, 415.5 g/mol), in the MolNFT structures on GenesisL1: bound in 22 records (11 PDB entries). Every binding site…

Component
INN
Formula
C19 H37 N5 O5
Class
ligand
Structures
22
PDB entries
11

Binding sites

INN in 22 structures; the first of them:

  • 1BKC · Catalytic domain of TNF-alpha converting enzyme (tace) · INN A2 · binds MET345, GLY346, THR347, LEU348, GLY349, LEU350, ALA351, ASN389 and 10 more
  • 2DDF · Crystal structure of TACE in complex with TAPI-2 · INN A3 · binds MET345, GLY346, THR347, LEU348, GLY349, LEU350, ASN389, TYR390 and 9 more
  • 2FV9 · Crystal structure of TACE in complex with JMV 390-1 · INN A9 · binds MET345, GLY346, THR347, LEU348, GLY349, LEU350, ASN389, TYR390 and 9 more
  • 2I47 · Crystal structure of catalytic domain of TACE with inhibitor · INN A901 · binds MET345, GLY346, THR347, LEU348, GLY349, LEU350, ALA351, ASN389 and 10 more
  • 3E8R · Crystal structure of catalytic domain of TACE with hydroxamate inhibitor · INN A4 · binds MET345, GLY346, THR347, LEU348, GLY349, LEU350, ASN389, TYR390 and 9 more
  • 3EDZ · Crystal structure of catalytic domain of TACE with hydroxamate inhibitor · INN A2 · binds MET345, GLY346, THR347, LEU348, GLY349, LEU350, ASN389, TYR390 and 10 more
  • 3EWJ · Crystal structure of catalytic domain of TACE with carboxylate inhibitor · INN A4 · binds MET345, GLY346, THR347, LEU348, GLY349, LEU350, ASN389, TYR390 and 11 more
  • 3KMC · Crystal structure of catalytic domain of TACE with tartrate-based inhibitor · INN A485 · binds MET345, GLY346, THR347, LEU348, GLY349, LEU350, ASN389, TYR390 and 10 more
  • 3KME · Crystal structure of catalytic domain of TACE with phenyl-pyrrolidinyl-tartrate inhibitor · INN A485 · binds MET345, GLY346, THR347, LEU348, GLY349, LEU350, ASN389, TYR390 and 9 more
  • 3L0T · Crystal structure of catalytic domain of TACE with hydantoin inhibitor · INN A502 · binds MET345, GLY346, THR347, LEU348, GLY349, LEU350, ASN389, TYR390 and 10 more
  • 3O64 · Crystal structure of catalytic domain of TACE with… · INN A502 · binds MET345, GLY346, THR347, LEU348, GLY349, LEU350, ASN389, TYR390 and 10 more
  • 1BKC · Catalytic domain of TNF-alpha converting enzyme (tace) · INN A2 · binds MET345, GLY346, THR347, LEU348, GLY349, LEU350, ALA351, ASN389 and 10 more
  • 2DDF · Crystal structure of tace in complex with tapi-2 · INN A3 · binds MET345, GLY346, THR347, LEU348, GLY349, LEU350, ASN389, TYR390 and 9 more
  • 2FV9 · Crystal structure of tace in complex with jmv 390-1 · INN A9 · binds MET345, GLY346, THR347, LEU348, GLY349, LEU350, ASN389, TYR390 and 9 more
  • 2I47 · Crystal structure of catalytic domain of tace with inhibitor · INN A901 · binds MET345, GLY346, THR347, LEU348, GLY349, LEU350, ALA351, ASN389 and 10 more
  • 3E8R · Crystal structure of catalytic domain of tace with hydroxamate inhibitor · INN A4 · binds MET345, GLY346, THR347, LEU348, GLY349, LEU350, ASN389, TYR390 and 9 more
  • 3EDZ · Crystal structure of catalytic domain of tace with hydroxamate inhibitor · INN A2 · binds MET345, GLY346, THR347, LEU348, GLY349, LEU350, ASN389, TYR390 and 10 more
  • 3EWJ · Crystal structure of catalytic domain of tace with carboxylate inhibitor · INN A4 · binds MET345, GLY346, THR347, LEU348, GLY349, LEU350, ASN389, TYR390 and 11 more
  • 3KMC · Crystal structure of catalytic domain of tace with tartrate-based inhibitor · INN A485 · binds MET345, GLY346, THR347, LEU348, GLY349, LEU350, ASN389, TYR390 and 10 more
  • 3KME · Crystal structure of catalytic domain of tace with phenyl- pyrrolidinyl-tartrate inhibitor · INN A485 · binds MET345, GLY346, THR347, LEU348, GLY349, LEU350, ASN389, TYR390 and 9 more
  • 3L0T · Crystal structure of catalytic domain of tace with hydantoin inhibitor · INN A502 · binds MET345, GLY346, THR347, LEU348, GLY349, LEU350, ASN389, TYR390 and 10 more
  • 3O64 · Crystal structure of catalytic domain of tace with 2-(2-aminothiazol… · INN A9 · binds MET345, GLY346, THR347, LEU348, GLY349, LEU350, ASN389, TYR390 and 10 more

Residues it binds most

HIS 32, LEU 32, GLY 32, TYR 32, ALA 32, VAL 32, ASN 32, GLU 32, ILE 32, MET 32 (residue and the binding sites it lines).

Found with

  • ZN · Zinc ion
  • IPA · Isopropyl alcohol
  • CIT · Citric acid
  • CA · Calcium ion
  • 002 · N-[(2R)-2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]-L-isoleucyl-L-leucine
  • 403 · (2R,3R)-4-[4-(2-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxo-N-(2-thiophen-2-ylethyl)butanamide
  • 550 · methyl (1R,2S)-2-(hydroxycarbamoyl)-1-{4-[(2-methylquinolin-4-yl)methoxy]benzyl}cyclopropanecarboxylate
  • 615 · (1R,2S)-N~2~-hydroxy-1-{4-[(2-phenylquinolin-4-yl)methoxy]benzyl}cyclopropane-1,2-dicarboxamide
  • 642 · (1S,3R,6S)-4-oxo-6-{4-[(2-phenylquinolin-4-yl)methoxy]phenyl}-5-azaspiro[2.4]heptane-1-carboxylic acid
  • 786 · (2R,3R)-2,3-dihydroxy-4-{(2R)-2-[2-(methylamino)-5-(methylsulfonyl)-1,3-thiazol-4-yl]pyrrolidin-1-yl}-4-oxo-N-{(1R)-1-[4-(1H-pyrazol-1-yl)phenyl]ethyl}butanamide
  • KGY · 4-({[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}methyl)-1-[(3,5-dimethylisoxazol-4-yl)sulfonyl]-N-hydroxypiperidine-4-carboxamide
  • Z59 · (2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-(thiophen-2-ylmethyl)butanamide

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