Structure of PDB 6hz8 Chain I Binding Site BS02

Receptor Information
>6hz8 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 chain6hz8 Chain I 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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PDB6hz8 Structure-based mechanism for activation of the AAA+ GTPase McrB by the endonuclease McrC.
Resolution4.3 Å
Binding residue
(original residue number in PDB)		D176 F178 P203 G204 G206 K207 T208 F209 H407 S408 C411
Binding residue
(residue number reindexed from 1)		D9 F11 P36 G37 G39 K40 T41 F42 H240 S241 C244
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:6hz8, PDBe:6hz8, PDBj:6hz8
PDBsum6hz8
PubMed31296862
UniProtP15005|MCRB_ECOLI Type IV methyl-directed restriction enzyme EcoKMcrB subunit (Gene Name=mcrB)

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