Structure of PDB 2mjp Chain A Binding Site BS01

Receptor Information
>2mjp Chain A (length=184) Species: 2190 (Methanocaldococcus jannaschii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KIYFATGNPNKIKEANIILKDLKDVEIEQIKISYPEIQGTLEEVAEFGAK
WVYNILKKPVIVEDSGFFVEALNGFPGTYSKFVQETIGNEGILKLLEGKD
NRNAYFKTVIGYCDENGVRLFKGIVKGRVSEEIRSKGYGFAYDSIFIPEE
EERTFAEMTTEEKSQISHRKKAFEEFKKFLLDRI
Ligand information
Ligand IDANP
InChIInChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKeyPVKSNHVPLWYQGJ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
FormulaC10 H17 N6 O12 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
ChEMBLCHEMBL1230989
DrugBank
ZINCZINC000008660410
PDB chain2mjp Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2mjp Structure-based identification of a novel NTPase from Methanococcus jannaschii.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		N17 N19 K20 E23 S74 G75 S89 K90 F115 F149 H177 R178
Binding residue
(residue number reindexed from 1)		N8 N10 K11 E14 S65 G66 S80 K81 F106 F140 H168 R169
Annotation score3
Enzymatic activity
Enzyme Commision number 3.6.1.66: XTP/dITP diphosphatase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016787 hydrolase activity
GO:0017111 ribonucleoside triphosphate phosphatase activity
GO:0035870 dITP diphosphatase activity
GO:0036220 ITP diphosphatase activity
GO:0036222 XTP diphosphatase activity
GO:0046872 metal ion binding
GO:0047429 nucleoside triphosphate diphosphatase activity
Biological Process
GO:0009117 nucleotide metabolic process
GO:0009143 nucleoside triphosphate catabolic process
GO:0009146 purine nucleoside triphosphate catabolic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2mjp, PDBe:2mjp, PDBj:2mjp
PDBsum2mjp
PubMed10404228
UniProtQ57679|IXTPA_METJA dITP/XTP pyrophosphatase (Gene Name=MJ0226)

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