Structure of PDB 1xcl Chain A Binding Site BS01

Receptor Information
>1xcl Chain A (length=229) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PLFAPGEDCGPAWRAAPAAYDTSDTHLQILGKPVMERWETPYMHSLAAAA
ASRGGRVLEVGFGMAIAASRVQQAPIKEHWIIECNDGVFQRLQNWALKQP
HKVVPLKGLWEEVAPTLPDGHFDGILYDTYPLSEETWHTHQFNFIKTHAF
RLLKPGGILTYCNLTSWGELMKSKYTDITAMFEETQVPALLEAGFQRENI
CTEVMALVPPADCRYYAFPQMITPLVTKH
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 chain1xcl Chain A Residue 236 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1xcl Catalytic mechanism of guanidinoacetate methyltransferase: crystal structures of guanidinoacetate methyltransferase ternary complexes.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		W19 V40 M41 M49 G67 F68 G69 M70 I72 A73 E89 C90 L115 W116 D134 T135 L138
Binding residue
(residue number reindexed from 1)		W13 V34 M35 M43 G61 F62 G63 M64 I66 A67 E83 C84 L109 W110 D128 T129 L132
Annotation score5
Enzymatic activity
Enzyme Commision number 2.1.1.2: guanidinoacetate N-methyltransferase.
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
GO:0008757 S-adenosylmethionine-dependent methyltransferase activity
GO:0030731 guanidinoacetate N-methyltransferase activity
GO:0042802 identical protein binding
Biological Process
GO:0006601 creatine biosynthetic process
GO:0007283 spermatogenesis
GO:0009887 animal organ morphogenesis
GO:0032259 methylation
GO:0040014 regulation of multicellular organism growth
GO:0046498 S-adenosylhomocysteine metabolic process
GO:0046500 S-adenosylmethionine metabolic process
GO:1990402 embryonic liver development
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1xcl, PDBe:1xcl, PDBj:1xcl
PDBsum1xcl
PubMed15533043
UniProtP10868|GAMT_RAT Guanidinoacetate N-methyltransferase (Gene Name=Gamt)

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