Structure of PDB 8jus Chain B Binding Site BS01

Receptor Information
>8jus Chain B (length=335) Species: 837 (Porphyromonas gingivalis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKIAIVGVSGAVGQEFLRVLSQRDFPIDGLYLFGSSRSAGSVYSFKGKEY
VVRELKDNDDFKGIDIAFCSAGGDTSIAFADTITRHGTLMIDNSSAFRMQ
EDVPLVVPEVNGDDALVHPRNIISNPNCTTIQMVVALKPIEDLSHIRRVH
VATYQAASGAGALGMAELVQQVEELARGEKPTVDKFAYQLMYNLIPQIDV
FTDNDYTKEEMKMYRETKRIMHSDVMVSATCVRVPVMRAHSEAIWVETER
PIAPEEARAAFAKAPGVLLCDEPSEKQYPMPLFGTEQDPVIVGRIRQDLA
NPNGLVFWCVSDQIRKGAALNAVQIAEYLIAKGHF
Ligand information
Ligand IDA2P
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(25-27(20,21)22)6(16)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1
InChIKeyAEOBEOJCBAYXBA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O[P](O)(O)=O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)OP(=O)(O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O[P](O)(O)=O
ACDLabs 10.04O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(OP(=O)(O)O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)OP(=O)(O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-2'-5'-DIPHOSPHATE
ChEMBLCHEMBL1161861
DrugBankDB02098
ZINCZINC000004096223
PDB chain8jus Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8jus Crystal Structure of Aspartate Semialdehyde Dehydrogenase from Porphyromonas gingivalis.
Resolution1.73 Å
Binding residue
(original residue number in PDB)		G7 S9 G34 S35 R37 S38 L55 A71 T75
Binding residue
(residue number reindexed from 1)		G7 S9 G34 S35 R37 S38 L55 A71 T75
Annotation score3
Gene Ontology
Molecular Function
GO:0004073 aspartate-semialdehyde dehydrogenase activity
GO:0016491 oxidoreductase activity
GO:0050661 NADP binding
Biological Process
GO:0009085 lysine biosynthetic process
GO:0009086 methionine biosynthetic process
GO:0009088 threonine biosynthetic process
GO:0009089 lysine biosynthetic process via diaminopimelate
GO:0009097 isoleucine biosynthetic process
GO:0019877 diaminopimelate biosynthetic process
GO:0071266 'de novo' L-methionine biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:8jus, PDBe:8jus, PDBj:8jus
PDBsum8jus
PubMed
UniProtA0AAF0BGE9

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