Structure of PDB 4fmb Chain A Binding Site BS01

Receptor Information
>4fmb Chain A (length=351) Species: 623 (Shigella flexneri) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPLGSIYSPHETLAEKHSEKKLMDSFSPSLSQDKMDGEFAHANIDGISIR
LCLNKGICSVFYLDGDKIQSTQLSSKEYNNLLSSLPPKQFNLGKVHTITA
PVSGNFKTHKPAPEVIETAINCCTSIIPNDDYFHVKDTDFNSVWHDIYRD
IRASDSNSTKIYFNNIEIPLKLIADLINELGINEFIDSKKELQMLSYNQV
NKIINSNFPQQDLCFQTEKLLFTSLFQDPAFISALTSAFWQSLHITSSSV
EHIYAQIMSENIENRLNFMPEQRVINNCGHIIKINAVVGGRAYEVSSSIL
PSHITCNGVGINKIETSYLVHAGTLPSSEGLRNAIPPESRQVSFAIISPD
V
Ligand information
Ligand IDGDP
InChIInChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
InChIKeyQGWNDRXFNXRZMB-UUOKFMHZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
CACTVS 3.385NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
CACTVS 3.385NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 12.01O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
FormulaC10 H15 N5 O11 P2
NameGUANOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL384759
DrugBankDB04315
ZINCZINC000008215481
PDB chain4fmb Chain B Residue 202 [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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PDB4fmb Structurally Distinct Bacterial TBC-like GAPs Link Arf GTPase to Rab1 Inactivation to Counteract Host Defenses.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		R188 R191
Binding residue
(residue number reindexed from 1)		R149 R152
Annotation score4
Enzymatic activity
Enzyme Commision number 3.4.22.-
Gene Ontology
Molecular Function
GO:0004197 cysteine-type endopeptidase activity

View graph for
Molecular Function
External links
PDB RCSB:4fmb, PDBe:4fmb, PDBj:4fmb
PDBsum4fmb
PubMed22939626
UniProtQ7BU69|VIRA_SHIFL Cysteine protease-like VirA (Gene Name=virA)

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