Structure of PDB 6hz9 Chain I Binding Site BS01

Receptor Information
>6hz9 Chain I (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 chain6hz9 Chain H Residue 1001 [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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PDB6hz9 Structure-based mechanism for activation of the AAA+ GTPase McrB by the endonuclease McrC.
Resolution4.8 Å
Binding residue
(original residue number in PDB)		D300 K301 R348 R349
Binding residue
(residue number reindexed from 1)		D133 K134 R181 R182
Annotation score2
Enzymatic activity
Enzyme Commision number 3.1.21.-
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity

View graph for
Molecular Function
External links
PDB RCSB:6hz9, PDBe:6hz9, PDBj:6hz9
PDBsum6hz9
PubMed31296862
UniProtP15005|MCRB_ECOLI Type IV methyl-directed restriction enzyme EcoKMcrB subunit (Gene Name=mcrB)

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