Structure of PDB 2hcb Chain A Binding Site BS02

Receptor Information
>2hcb Chain A (length=317) Species: 63363 (Aquifex aeolicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DFLNPKYTLENFIVGEGNRLAYEVVKEALENLGSLYNPIFIYGSVGTGKT
HLLQAAGNEAKKRGYRVIYSSADDFAQAMVEHLKKGTINEFRNMYKSVDL
LLLDDVQFLSGKERTQIEFFHIFNTLYLLEKQIILASDRHPQKLDGVSDR
LVSRFEGGILVEIELDNKTRFKIIKEKLKEFNLELRKEVIDYLLENTKNV
REIEGKIKLIKLKGFEGLERKERKERDKLMQIVEFVANYYAVKVEDILSD
KRRTSEARKIAMYLCRKVCSASLIEIARAFKDHTTVIHAIRSVEEEKKRK
FKHLVGFLEKQAFDKIC
Ligand information
Ligand IDACP
InChIInChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-31(24,25)28-30(22,23)4-29(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1
InChIKeyUFZTZBNSLXELAL-IOSLPCCCSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)CP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O)O)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(CP(=O)(O)O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC11 H18 N5 O12 P3
NamePHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER;
ADENOSINE-5'-[BETA, GAMMA-METHYLENE]TRIPHOSPHATE
ChEMBLCHEMBL133463
DrugBankDB03909
ZINCZINC000008295124
PDB chain2hcb Chain A Residue 700 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2hcb Structural basis for ATP-dependent DnaA assembly and replication-origin remodeling.
Resolution3.51 Å
Binding residue
(original residue number in PDB)		Y83 F88 I89 V121 G122 G124 K125 T126 H127 K253 V276 R277 E280
Binding residue
(residue number reindexed from 1)		Y7 F12 I13 V45 G46 G48 K49 T50 H51 K177 V200 R201 E204
Annotation score3
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0003688 DNA replication origin binding
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity
GO:0043565 sequence-specific DNA binding
Biological Process
GO:0006270 DNA replication initiation
GO:0006275 regulation of DNA replication

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2hcb, PDBe:2hcb, PDBj:2hcb
PDBsum2hcb
PubMed16829961
UniProtO66659|DNAA_AQUAE Chromosomal replication initiator protein DnaA (Gene Name=dnaA)

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