Structure of PDB 1i1l Chain C Binding Site BS02

Receptor Information
>1i1l Chain C (length=304) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KADYIWFNGEMVRWEDAKVHVMSHALHYGTSVFEGIRCYDSHKGPVVFRH
REHMQRLHDSAKIYRFPVSQSIDELMEACRDVIRKNNLTSAYIRPLIFVG
DVGMGVNPPAGYSTDVIIAAFPWGAYLGAEALEQGIDAMVSSWNRAAPNT
IPTAAKAGGNYLSSLLVGSEARRHGYQEGIALDVNGYISEGAGENLFEVK
DGVLFTPPFTSSALPGITRDAIIKLAKELGIEVREQVLSRESLYLADEVF
MSGTAAEITPVRSVDGIQVGEGRCGPVTKRIQQAFFGLFTGETEDKWGWL
DQVN
Ligand information
Ligand ID2ML
InChIInChI=1S/C7H15NO2/c1-5(2)4-7(3,8)6(9)10/h5H,4,8H2,1-3H3,(H,9,10)/t7-/m0/s1
InChIKeyARSWQPLPYROOBG-ZETCQYMHSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)C[C](C)(N)C(O)=O
CACTVS 3.341CC(C)C[C@](C)(N)C(O)=O
OpenEye OEToolkits 1.5.0CC(C)C[C@@](C)(C(=O)O)N
ACDLabs 10.04O=C(O)C(N)(C)CC(C)C
OpenEye OEToolkits 1.5.0CC(C)CC(C)(C(=O)O)N
FormulaC7 H15 N O2
Name2-METHYLLEUCINE
ChEMBL
DrugBankDB04063
ZINCZINC000000403039
PDB chain1i1l Chain C Residue 1414 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1i1l Structures of Escherichia coli branched-chain amino acid aminotransferase and its complexes with 4-methylvalerate and 2-methylleucine: induced fit and substrate recognition of the enzyme.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		Y1095 Y1129 T1257 A1258
Binding residue
(residue number reindexed from 1)		Y92 Y126 T254 A255
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) F1036 G1038 K1159 A1160 E1193 L1217
Catalytic site (residue number reindexed from 1) F33 G35 K156 A157 E190 L214
Enzyme Commision number 2.6.1.42: branched-chain-amino-acid transaminase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004084 branched-chain-amino-acid transaminase activity
GO:0008483 transaminase activity
GO:0042802 identical protein binding
GO:0052654 L-leucine-2-oxoglutarate transaminase activity
GO:0052655 L-valine-2-oxoglutarate transaminase activity
GO:0052656 L-isoleucine-2-oxoglutarate transaminase activity
Biological Process
GO:0006532 aspartate biosynthetic process
GO:0008652 amino acid biosynthetic process
GO:0009081 branched-chain amino acid metabolic process
GO:0009082 branched-chain amino acid biosynthetic process
GO:0009097 isoleucine biosynthetic process
GO:0009098 L-leucine biosynthetic process
GO:0009099 L-valine biosynthetic process
GO:0046394 carboxylic acid biosynthetic process
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1i1l, PDBe:1i1l, PDBj:1i1l
PDBsum1i1l
PubMed11412098
UniProtP0AB80|ILVE_ECOLI Branched-chain-amino-acid aminotransferase (Gene Name=ilvE)

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