Structure of PDB 1p1b Chain D Binding Site BS01

Receptor Information

>1p1b Chain D (length=193) Species: 10116 (Rattus norvegicus)

RWETPYMHSLAAAAASRGGRVLEVGFGMAIAASRVQQAPIKEHWIIECND
GVFQRLQNWALKQPHKVVPLKGLWEEVAPTLPDGHFDGILYDTYPLSEET
WHTHQFNFIKTHAFRLLKPGGILTYCNLTSWGELMKSKYTDITAMFEETQ
VPALLEAGFQRENICTEVMALVPPADCRYYAFPQMITPLVTKH

Ligand information

• Ligand ID: SAH
• InChI: InChI=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
• InChIKey: ZJUKTBDSGOFHSH-WFMPWKQPSA-N
• SMILES:
  CACTVS 3.341: N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O
  OpenEye OEToolkits 1.5.0: c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N
  CACTVS 3.341: N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O
  ACDLabs 10.04: O=C(O)C(N)CCSCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
  OpenEye OEToolkits 1.5.0: c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N
• Formula: C14 H20 N6 O5 S
• Name: S-ADENOSYL-L-HOMOCYSTEINE
• ChEMBL: CHEMBL418052
• DrugBank: DB01752
• ZINC: ZINC000004228232
• PDB chain: 1p1b Chain D Residue 4004

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1p1b Monoclinic guanidinoacetate methyltransferase and gadolinium ion-binding characteristics.
• Resolution: 2.8 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 score: 5

Enzymatic activity

• Enzyme Commision number: 2.1.1.2: guanidinoacetate N-methyltransferase.

Gene Ontology

Molecular Function

• GO:0030731 guanidinoacetate N-methyltransferase activity

External links

• PDB: RCSB:1p1b, PDBe:1p1b, PDBj:1p1b
• PDBsum: 1p1b
• PubMed: 12925789
• UniProt: P10868|GAMT_RAT Guanidinoacetate N-methyltransferase (Gene Name=Gamt)