Structure of PDB 4v7n Chain BD Binding Site BS01

Receptor Information

>4v7n Chain BD (length=385) Species: 243920 (Namalycastis sp. ST01)

QDYFVKNRVGHSKPWESGKFKAADNFPDLSKHNNVMASQLTKELYEKYWD
KVTPNGVTFDKCIQTGVDNPGNKFYGKKTGCVFGDEYSYECYKEFFDKCI
EEIHHFKPSDKHPAPDLDHNKLVGGVFEDKYVKSCRIRCGRSVKGVCLPP
AMSRAERRLVEKVVSDALGGLKGDLAGKYYPLTTMNEKDQEQLIEDHFLF
EKPTGALLTTSGCARDWPDGRGIWHNNEKNFLVWINEEDHIRVISMQKGG
DLKAVFSRFARGLLEVERLMKECGHGLMHNDRLGYICTCPTNMGTVVRAS
VHLRLAFLEKHPRFDEMLGKLRLGKRGTGGESSLATDSTYDISNWARLGK
SERELVQVLVDGVNLLIACDKKLEAGQSIDDMIPK

Ligand information

• Ligand ID: NMG
• InChI: InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)
• InChIKey: BPMFZUMJYQTVII-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04: O=C(O)CNC(=[N@H])N
  OpenEye OEToolkits 1.5.0: [H]/N=C(/N)\NCC(=O)O
  CACTVS 3.341: NC(=N)NCC(O)=O
  OpenEye OEToolkits 1.5.0: [H]N=C(N)NCC(=O)O
• Formula: C3 H7 N3 O2
• Name: GUANIDINO ACETATE;
  N-[AMINO(IMINO)METHYL]GLYCINE
• ChEMBL: CHEMBL281593
• DrugBank: DB02751
• ZINC: ZINC000000895314
• PDB chain: 4v7n Chain BD Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4v7n Structural basis for the mechanism and substrate specificity of glycocyamine kinase, a phosphagen kinase family member.
• Resolution: 2.3 Å
• Binding residue (original residue number in PDB): K83 T84 L212 E243 C294 E336
• Binding residue (residue number reindexed from 1): K78 T79 L207 E238 C289 E331
• Annotation score: 5

Enzymatic activity

• Enzyme Commision number: 2.7.3.1: guanidinoacetate kinase.

Gene Ontology

Molecular Function

• GO:0003824 catalytic activity
• GO:0004111 creatine kinase activity
• GO:0005524 ATP binding
• GO:0016301 kinase activity
• GO:0016772 transferase activity, transferring phosphorus-containing groups

Biological Process

• GO:0016310 phosphorylation
• GO:0046314 phosphocreatine biosynthetic process

External links

• PDB: RCSB:4v7n, PDBe:4v7n, PDBj:4v7n
• PDBsum: 4v7n
• PubMed: 20121101
• UniProt: Q6AW42