Structure of PDB 6aqh Chain C Binding Site BS02

Receptor Information
>6aqh Chain C (length=487) Species: 1078020 (Mycolicibacterium thermoresistibile ATCC 19527) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LPEQFRIRQAKRADLLAQGRQPYPVDVPRTHTLLEIRQAYPDLPVDARTG
EIVGVTGRVVFARNSGKLCFATLQEGDGTQLQAMISLAEVGQEALDNWKT
YVDIGDIVFVHGEVITSKRGELSVLADSWQMAAKALRPLPVAHKEMSEES
RVRQRYVDLIVRDQARKVARQRIAVMRAIRSALERRGFLEVETPMLQTLA
GGAAARPFVTHSNALDTELYLRIAPELFLKRCLVGGFERVFELNRVFRNE
GADSTHSPEFVMLETYQAYGTYDDSAVVTRELIQEVADEAIGTRQVPLPD
GTVYDLDGEWESIQMYPSLSEALGEEITPDTPAETLWAIADRLGLDIPRD
RGYGHGKLVEELWEHTVGAKLWAPTFVKDFPVETTPLTRSHRSIPGVTEK
WDLYVRRIELATGYSELTDPIIQRERFEAQARAAAAGDDEAMALDEDFLA
ALEYGMPPSTGTGMGIDRLMMTLTGLSIRETVLFPIV
Ligand information
Ligand IDKRS
InChIInChI=1S/C16H20O5/c1-9-3-2-4-12(20-9)8-13-6-10-5-11(17)7-14(18)15(10)16(19)21-13/h5,7,9,12-13,17-18H,2-4,6,8H2,1H3/t9-,12+,13+/m0/s1
InChIKeyWOMKDMUZNBFXKG-ZWKOPEQDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC1CCCC(O1)CC2Cc3cc(cc(c3C(=O)O2)O)O
ACDLabs 12.01O=C3OC(CC1OC(CCC1)C)Cc2cc(O)cc(O)c23
OpenEye OEToolkits 1.9.2C[C@H]1CCC[C@@H](O1)C[C@H]2Cc3cc(cc(c3C(=O)O2)O)O
CACTVS 3.385C[C@H]1CCC[C@H](C[C@H]2Cc3cc(O)cc(O)c3C(=O)O2)O1
CACTVS 3.385C[CH]1CCC[CH](C[CH]2Cc3cc(O)cc(O)c3C(=O)O2)O1
FormulaC16 H20 O5
Namecladosporin;
(3R)-3-[[(2R,6S)-6-methyloxan-2-yl]methyl]-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one
ChEMBLCHEMBL448685
DrugBank
ZINC
PDB chain6aqh Chain C Residue 602 [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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PDB6aqh Crystal Structure of Lysyl-tRNA Synthetase from Mycobacterium thermoresistibile complexed with L-lysine and Cladosporin
Resolution2.35 Å
Binding residue
(original residue number in PDB)		R258 H266 S267 F270 L420 T422 G473 R478
Binding residue
(residue number reindexed from 1)		R248 H256 S257 F260 L410 T412 G463 R468
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R258 E260 T265 H266 E419 T422 R478
Catalytic site (residue number reindexed from 1) R248 E250 T255 H256 E409 T412 R468
Enzyme Commision number 6.1.1.6: lysine--tRNA ligase.
Gene Ontology
Molecular Function
GO:0000049 tRNA binding
GO:0000166 nucleotide binding
GO:0000287 magnesium ion binding
GO:0003676 nucleic acid binding
GO:0004812 aminoacyl-tRNA ligase activity
GO:0004824 lysine-tRNA ligase activity
GO:0005524 ATP binding
GO:0046872 metal ion binding
Biological Process
GO:0006412 translation
GO:0006418 tRNA aminoacylation for protein translation
GO:0006430 lysyl-tRNA aminoacylation
Cellular Component
GO:0005737 cytoplasm
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:6aqh, PDBe:6aqh, PDBj:6aqh
PDBsum6aqh
PubMed
UniProtG7CF12

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