Structure of PDB 4bg4 Chain B Binding Site BS01

Receptor Information
>4bg4 Chain B (length=356) Species: 6689 (Penaeus vannamei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MADAAVIEKLEAGFKKLEAATDCRSLLKKYLTKDVFDKLKDKKTSLGATL
LDVIQSGVENLDSGVGIYAPDAEAYTLFAPLFDPIIEDYHVGFKQTDKHP
NKDFGDVNSFVNVDPEGKFVISTRVRCGRSMQGYPFNPCLTESQYKEMEA
KVSSTLSSLEGELKGTYYPLTGMSKEVQQKLIDDHFLFKEGDRFLQAANA
CRYWPAGRGIYHNDNKTFLVWVNEEDHLRIISMQMGGDLGQVFRRLTSAV
NEIEKRIPFSHHDRLGFLTFCPTNLGTTVRASVHIKLPKLAANREKLEEV
AGKYNLQVRGTRGEHTEAEGGIYDISNKRRMGLTEFQAVKEMQDGILELI
KIEKEM
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 chain4bg4 Chain B Residue 400 [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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PDB4bg4 Crystal Structure of Shrimp Arginine Kinase in Binary Complex with Arginine-A Molecular View of the Phosphagen Precursor Binding to the Enzyme.
Resolution1.601 Å
Binding residue
(original residue number in PDB)		S122 R124 R126 H185 W221 R229 M233 R280 S282 V283 H284 R309 R312 G313 E314 D324
Binding residue
(residue number reindexed from 1)		S122 R124 R126 H185 W221 R229 M233 R280 S282 V283 H284 R309 R312 G313 E314 D324
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) R126 E225 R229 C271 T273 R280 R309 E314
Catalytic site (residue number reindexed from 1) R126 E225 R229 C271 T273 R280 R309 E314
Enzyme Commision number 2.7.3.3: arginine kinase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004054 arginine kinase activity
GO:0004111 creatine kinase activity
GO:0005524 ATP binding
GO:0016301 kinase activity
GO:0016772 transferase activity, transferring phosphorus-containing groups
GO:0034618 arginine binding
Biological Process
GO:0016310 phosphorylation
GO:0046072 dTDP metabolic process
GO:0046314 phosphocreatine biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4bg4, PDBe:4bg4, PDBj:4bg4
PDBsum4bg4
PubMed23873077
UniProtQ004B5|KARG0_PENVA Arginine kinase Lit v 2.0101

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