Structure of PDB 6hz5 Chain J Binding Site BS02

Receptor Information
>6hz5 Chain J (length=284) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LNDLFIPETTIETILKRLTIKKNIILQGPPGVGKTFVARRLAYLLTGEKA
PQRVNMVQFHQSYSYEDFIQGYRPNGVGFRRKDGIFYNFCQQAKEQPEKK
YIFIIDEINRANLSKVFGEVMMLMEHDKRGENWSVPLTYSENDEERFYVP
ENVYIIGLMNTADRSLAVVDYALRRRFSFIDIEPGFDTPQFRNFLLNKKA
EPSFVESLCQKMNELNQEISKEATILGKGFRIGHSYFCCGLEDGTSPDTQ
WLNEIVMTDIAPLLEEYFFDDPYKQQKWTNKLLG
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 chain6hz5 Chain J 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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PDB6hz5 Structure-based mechanism for activation of the AAA+ GTPase McrB by the endonuclease McrC.
Resolution4.2 Å
Binding residue
(original residue number in PDB)		D176 F178 P203 G204 V205 G206 K207 T208 F209 H407 S408 C411
Binding residue
(residue number reindexed from 1)		D3 F5 P30 G31 V32 G33 K34 T35 F36 H234 S235 C238
Annotation score3
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:6hz5, PDBe:6hz5, PDBj:6hz5
PDBsum6hz5
PubMed31296862
UniProtP15005|MCRB_ECOLI Type IV methyl-directed restriction enzyme EcoKMcrB subunit (Gene Name=mcrB)

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