Structure of PDB 4ttv Chain A Binding Site BS01

Receptor Information
>4ttv Chain A (length=403) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SDHRKIGRDQELYFFHELSPGSCFFLPKGAYIYNALIEFIRSEYRKRGFQ
EVVTPNIFNSRLWMTSGHWQHYSENMFSFEVEKELFALKPMNCPGHCLMF
DHRPRSWRELPLRLADFGVLHRNELSGALTGLTRVRRFQQDDAHIFCAME
QIEDEIKGCLDFLRTVYSVFGFSFKLNLSTRPEKFLGDIEVWDQAEKQLE
NSLNEFGEKWELNSGDGAFYGPKIDIQIKDAIGRYHQCATIQLDFQLPIR
FNLTYVSHDGDDKKRPVIVHRAILGSVERMIAILTENYGGKWPFWLSPRQ
VMVVPVGPTCDEYAQKVRQQFHDAKFMADIDLDPGCTLNKKIRNAQLAQY
NFILVVGEKEKISGTVNIRTRDNKVHGERTISETIERLQQLKEFRSKQAE
EEF
Ligand information
Ligand IDBC9
InChIInChI=1S/C27H43NO6/c1-16-11-17(2)13-19(4)26(31)20(15-28)7-5-6-8-24(21-9-10-22(21)27(32)33)34-25(30)14-23(29)18(3)12-16/h7,16-19,21-24,26,29,31H,5-6,8-14H2,1-4H3,(H,32,33)/b20-7+/t16-,17+,18-,19-,21+,22+,23-,24-,26+/m0/s1
InChIKeyKHMHNBNVTBTHJD-IIZLMIOOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC1CC(CC(C(C(=CCCCC(OC(=O)CC(C(C1)C)O)C2CCC2C(=O)O)C#N)O)C)C
CACTVS 3.385C[C@H]1C[C@@H](C)C[C@H](C)[C@@H](O)C(=C/CCC[C@H](OC(=O)C[C@H](O)[C@@H](C)C1)[C@@H]2CC[C@H]2C(O)=O)/C#N
OpenEye OEToolkits 1.9.2C[C@H]1C[C@H](C[C@@H]([C@H](/C(=C/CCC[C@H](OC(=O)C[C@@H]([C@H](C1)C)O)[C@@H]2CC[C@H]2C(=O)O)/C#N)O)C)C
ACDLabs 12.01O=C(O)C1CCC1C2OC(=O)CC(O)C(C)CC(C)CC(C)CC(C(O)C(C#N)=CCCC2)C
CACTVS 3.385C[CH]1C[CH](C)C[CH](C)[CH](O)C(=CCCC[CH](OC(=O)C[CH](O)[CH](C)C1)[CH]2CC[CH]2C(O)=O)C#N
FormulaC27 H43 N O6
Name(1R,2R)-2-[(2S,6E,8R,9S,11R,13S,15S,16S)-7-cyano-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxooxacyclooctadec-6-en-2-yl]cyclobutanecarboxylic acid
ChEMBL
DrugBank
ZINCZINC000263620644
PDB chain4ttv Chain A 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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PDB4ttv Aminoacyl-tRNA synthetase dependent angiogenesis revealed by a bioengineered macrolide inhibitor.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		G387 H388 R442 Y540 D564 L567 H590
Binding residue
(residue number reindexed from 1)		G67 H68 R122 Y220 D244 L247 H270
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.68,IC50=209nM
Enzymatic activity
Catalytic site (original residue number in PDB) C413 R442 Q460 D462 H464 K543 H590
Catalytic site (residue number reindexed from 1) C93 R122 Q140 D142 H144 K223 H270
Enzyme Commision number 6.1.1.3: threonine--tRNA ligase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004812 aminoacyl-tRNA ligase activity
GO:0004829 threonine-tRNA ligase activity
GO:0005524 ATP binding
Biological Process
GO:0006418 tRNA aminoacylation for protein translation
GO:0006435 threonyl-tRNA aminoacylation
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4ttv, PDBe:4ttv, PDBj:4ttv
PDBsum4ttv
PubMed26271225
UniProtP26639|SYTC_HUMAN Threonine--tRNA ligase 1, cytoplasmic (Gene Name=TARS1)

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