Structure of PDB 7vsr Chain B Binding Site BS02

Receptor Information
>7vsr Chain B (length=290) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YCLEDALNDLFIPETTIETILKRLTIKKNIILQGPPGVGKTFVARRLAYL
LTGEKAPQRVNMVQFHQSYSYEDFIQGYRPNGVGFRRKDGIFYNFCQQAK
EQPEKKYIFIIDEINRANLSKVFGEVMMLMEHDKRGENWSVPLTYSENDE
ERFYVPENVYIIGLMNTADRSLAVVDYALRRRFSFIDIEPGFDTPQFRNF
LLNKKAEPSFVESLCQKMNELNQEISKEATILGKGFRIGHSYFCCGLEDG
TSPDTQWLNEIVMTDIAPLLEEYFFDDPYKQQKWTNKLLG
Ligand information
Ligand IDGNP
InChIInChI=1S/C10H17N6O13P3/c11-10-13-7-4(8(19)14-10)12-2-16(7)9-6(18)5(17)3(28-9)1-27-32(25,26)29-31(23,24)15-30(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,25,26)(H3,11,13,14,19)(H4,15,20,21,22,23,24)/t3-,5-,6-,9-/m1/s1
InChIKeyUQABYHGXWYXDTK-UUOKFMHZSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc2c(n1[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=C(NC2=O)N
OpenEye OEToolkits 1.5.0c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N=C(NC2=O)N
CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
FormulaC10 H17 N6 O13 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER
ChEMBLCHEMBL1233085
DrugBankDB02082
ZINCZINC000037868676
PDB chain7vsr Chain B Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7vsr Structure-based mechanism for activation of the AAA+ GTPase McrB by the endonuclease McrC.
Resolution4.5 Å
Binding residue
(original residue number in PDB)		D176 L177 F178 P203 G204 G206 K207 T208 F209 S408 C411
Binding residue
(residue number reindexed from 1)		D9 L10 F11 P36 G37 G39 K40 T41 F42 S241 C244
Annotation score3
Enzymatic activity
Enzyme Commision number 3.1.21.-
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0003924 GTPase activity
GO:0004519 endonuclease activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0005525 GTP binding
GO:0010385 double-stranded methylated DNA binding
GO:0016887 ATP hydrolysis activity
GO:0042802 identical protein binding
GO:0044729 hemi-methylated DNA-binding
Biological Process
GO:0009307 DNA restriction-modification system
Cellular Component
GO:1905348 endonuclease complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7vsr, PDBe:7vsr, PDBj:7vsr
PDBsum7vsr
PubMed
UniProtP15005|MCRB_ECOLI Type IV methyl-directed restriction enzyme EcoKMcrB subunit (Gene Name=mcrB)

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