Structure of PDB 4v7n Chain BD Binding Site BS02

Receptor Information
>4v7n Chain BD (length=385) Species: 243920 (Namalycastis sp. ST01) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QDYFVKNRVGHSKPWESGKFKAADNFPDLSKHNNVMASQLTKELYEKYWD
KVTPNGVTFDKCIQTGVDNPGNKFYGKKTGCVFGDEYSYECYKEFFDKCI
EEIHHFKPSDKHPAPDLDHNKLVGGVFEDKYVKSCRIRCGRSVKGVCLPP
AMSRAERRLVEKVVSDALGGLKGDLAGKYYPLTTMNEKDQEQLIEDHFLF
EKPTGALLTTSGCARDWPDGRGIWHNNEKNFLVWINEEDHIRVISMQKGG
DLKAVFSRFARGLLEVERLMKECGHGLMHNDRLGYICTCPTNMGTVVRAS
VHLRLAFLEKHPRFDEMLGKLRLGKRGTGGESSLATDSTYDISNWARLGK
SERELVQVLVDGVNLLIACDKKLEAGQSIDDMIPK
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain4v7n Chain BD Residue 402 [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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PDB4v7n Structural basis for the mechanism and substrate specificity of glycocyamine kinase, a phosphagen kinase family member.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		S139 R141 R143 H202 M251 R303 S305 V306 H307 R331 E336 D346
Binding residue
(residue number reindexed from 1)		S134 R136 R138 H197 M246 R298 S300 V301 H302 R326 E331 D341
Annotation score5
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4v7n, PDBe:4v7n, PDBj:4v7n
PDBsum4v7n
PubMed20121101
UniProtQ6AW42

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