Structure of PDB 3orh Chain D Binding Site BS01

Receptor Information
>3orh Chain D (length=219) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PAWGAAPAAYDAADTHLRILGKPVMERWETPYMHALAAAASSKGGRVLEV
GFGMAIAASKVQEAPIDEHWIIECNDGVFQRLRDWAPRQTHKVIPLKGLW
EDVAPTLPDGHFDGILYDTYPLSEETWHTHQFNFIKNHAFRLLKPGGVLT
YCNLTSWGELMKSKYSDITIMFEETQVPALLEAGFRRENIRTEVMALVPP
ADCRYYAFPQMITPLVTKG
Ligand information
Ligand IDSAH
InChIInChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
InChIKeyZJUKTBDSGOFHSH-WFMPWKQPSA-N
SMILES
SoftwareSMILES
CACTVS 3.341N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N
CACTVS 3.341N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O
ACDLabs 10.04O=C(O)C(N)CCSCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N
FormulaC14 H20 N6 O5 S
NameS-ADENOSYL-L-HOMOCYSTEINE
ChEMBLCHEMBL418052
DrugBankDB01752
ZINCZINC000004228232
PDB chain3orh Chain D Residue 4003 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3orh The crystal structure of human guanidinoacetate N-methyltransferase with SAH
Resolution1.86 Å
Binding residue
(original residue number in PDB)		W20 V41 M42 M50 G68 G70 M71 I73 A74 E90 C91 L116 W117 D135 T136
Binding residue
(residue number reindexed from 1)		W3 V24 M25 M33 G51 G53 M54 I56 A57 E73 C74 L99 W100 D118 T119
Annotation score5
Enzymatic activity
Enzyme Commision number 2.1.1.2: guanidinoacetate N-methyltransferase.
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0008168 methyltransferase activity
GO:0030731 guanidinoacetate N-methyltransferase activity
Biological Process
GO:0006600 creatine metabolic process
GO:0006601 creatine biosynthetic process
GO:0006936 muscle contraction
GO:0007283 spermatogenesis
GO:0009887 animal organ morphogenesis
GO:0032259 methylation
GO:0040014 regulation of multicellular organism growth
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005829 cytosol

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3orh, PDBe:3orh, PDBj:3orh
PDBsum3orh
PubMed
UniProtQ14353|GAMT_HUMAN Guanidinoacetate N-methyltransferase (Gene Name=GAMT)

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