Structure of PDB 1vrp Chain A Binding Site BS01

Receptor Information
>1vrp Chain A (length=370) Species: 7787 (Tetronarce californica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LNYSAAEEFPDLSKHNNHMAKALTLDIYKKLRDKETPSGFTLDDIIQTGV
DNPGHPFIMTVGCVAGDEECYEVFKDLFDPVIEDRHGGYKPTDKHKTDLN
QENLKGGDDLDPNYVLSSRVRTGRSIKGIALPPHCSRGERRLVEKLCIDG
LATLTGEFQGKYYPLSSMSDAEQQQLIDDHFLFDKPISPLLLASGMARDW
PDGRGIWHNNDKTFLVWVNEEDHLRVISMQKGGNMKEVFRRFCVGLKKIE
DIFVKAGRGFMWNEHLGYVLTCPSNLGTGLRGGVHVKIPHLCKHEKFSEV
LKRTRLQKRGTGGVDTAAVGSIYDISNADRLGFSEVEQVQMVVDGVKLMV
EMEKRLENGKSIDDLMPAQK
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 chain1vrp Chain A Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB1vrp The 2.1 A Structure of Torpedo californica Creatine Kinase Complexed with the ADP-Mg(2+)-NO3(-)-Creatine Transition-State Analogue Complex
Resolution2.1 Å
Binding residue
(original residue number in PDB)		S128 R130 R132 H191 R292 G294 V295 H296 T322 D335
Binding residue
(residue number reindexed from 1)		S117 R119 R121 H180 R281 G283 V284 H285 T311 D324
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) R132 E232 R236 C283 S285 R292 R320 V325
Catalytic site (residue number reindexed from 1) R121 E221 R225 C272 S274 R281 R309 V314
Enzyme Commision number 2.7.3.2: creatine 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
Cellular Component
GO:0005615 extracellular space
GO:0005737 cytoplasm

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1vrp, PDBe:1vrp, PDBj:1vrp
PDBsum1vrp
PubMed12437342
UniProtP04414|KCRM_TETCF Creatine kinase M-type

[Back to BioLiP]