Structure of PDB 3cmq Chain A Binding Site BS01

Receptor Information
>3cmq Chain A (length=405) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PGSVVELLGKSYPQDDHSNLTRKVLTRVGRNLHNQQHHPLWLIKERVKEH
FYKQYVGRFGTPLFSVYDNLSPVVTTWQNFDSLLIPADHPSRKKGDNYYL
NRTHMLRAHTSAHQWDLLHAGLDAFLVVGDVYRRDQIDSQHYPIFHQLEA
VRLFSKHELFAGIKDGESLQLFEQSSRSAHKQETHTMEAVKLVEFDLKQT
LTRLMAHLFGDELEIRWVDCYFPFTHPSFEMEINFHGEWLEVLGCGVMEQ
QLVNSAGAQDRIGWAFGLGLERLAMILYDIPDIRLFWCEDERFLKQFCVS
NINQKVKFQPLSKYPAVINDISFWLPSENYAENDFYDLVRTIGGDLVEKV
DLIDKFVHPKTHKTSHCYRITYRHMERTLSQREVRHIHQALQEAAVQLLG
VEGRF
Ligand information
Ligand IDFA5
InChIInChI=1S/C19H23N6O8P/c20-11(6-10-4-2-1-3-5-10)19(28)33-34(29,30)31-7-12-14(26)15(27)18(32-12)25-9-24-13-16(21)22-8-23-17(13)25/h1-5,8-9,11-12,14-15,18,26-27H,6-7,20H2,(H,29,30)(H2,21,22,23)/t11-,12+,14+,15+,18+/m0/s1
InChIKeyZFNOOEXYTZPIQS-URQYDQELSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C(N)Cc4ccccc4
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC(C(=O)OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)N
CACTVS 3.341N[CH](Cc1ccccc1)C(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34
OpenEye OEToolkits 1.5.0c1ccc(cc1)C[C@@H](C(=O)O[P@@](=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)N
CACTVS 3.341N[C@@H](Cc1ccccc1)C(=O)O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34
FormulaC19 H23 N6 O8 P
NameADENOSINE-5'-[PHENYLALANINYL-PHOSPHATE]
ChEMBL
DrugBank
ZINCZINC000031539924
PDB chain3cmq Chain A Residue 999 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3cmq The tRNA-Induced Conformational Activation of Human Mitochondrial Phenylalanyl-tRNA Synthetase.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		H119 S121 R143 Q150 Y152 F155 Q157 E159 F232 F234 E251 G277
Binding residue
(residue number reindexed from 1)		H109 S111 R133 Q140 Y142 F145 Q147 E149 F222 F224 E241 G267
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) G105 H119 R143 Q157 T235 A275
Catalytic site (residue number reindexed from 1) G95 H109 R133 Q147 T225 A265
Enzyme Commision number 6.1.1.20: phenylalanine--tRNA ligase.
Gene Ontology
Molecular Function
GO:0000049 tRNA binding
GO:0000166 nucleotide binding
GO:0004812 aminoacyl-tRNA ligase activity
GO:0004826 phenylalanine-tRNA ligase activity
GO:0005515 protein binding
GO:0005524 ATP binding
Biological Process
GO:0006412 translation
GO:0006418 tRNA aminoacylation for protein translation
GO:0006432 phenylalanyl-tRNA aminoacylation
GO:0008033 tRNA processing
GO:0043039 tRNA aminoacylation
Cellular Component
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005759 mitochondrial matrix

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3cmq, PDBe:3cmq, PDBj:3cmq
PDBsum3cmq
PubMed18611382
UniProtO95363|SYFM_HUMAN Phenylalanine--tRNA ligase, mitochondrial (Gene Name=FARS2)

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