Structure of PDB 1p1b Chain C Binding Site BS01

Receptor Information
>1p1b Chain C (length=193) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RWETPYMHSLAAAAASRGGRVLEVGFGMAIAASRVQQAPIKEHWIIECND
GVFQRLQNWALKQPHKVVPLKGLWEEVAPTLPDGHFDGILYDTYPLSEET
WHTHQFNFIKTHAFRLLKPGGILTYCNLTSWGELMKSKYTDITAMFEETQ
VPALLEAGFQRENICTEVMALVPPADCRYYAFPQMITPLVTKH
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 chain1p1b Chain C Residue 4003 [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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PDB1p1b Monoclinic guanidinoacetate methyltransferase and gadolinium ion-binding characteristics.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		M49 G67 G69 M70 I72 A73 E89 C90 L115 W116 D134 Y136
Binding residue
(residue number reindexed from 1)		M7 G25 G27 M28 I30 A31 E47 C48 L73 W74 D92 Y94
Annotation score5
Enzymatic activity
Enzyme Commision number 2.1.1.2: guanidinoacetate N-methyltransferase.
Gene Ontology
Molecular Function
GO:0030731 guanidinoacetate N-methyltransferase activity

View graph for
Molecular Function
External links
PDB RCSB:1p1b, PDBe:1p1b, PDBj:1p1b
PDBsum1p1b
PubMed12925789
UniProtP10868|GAMT_RAT Guanidinoacetate N-methyltransferase (Gene Name=Gamt)

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