Structure of PDB 4hlu Chain B Binding Site BS01

Receptor Information
>4hlu Chain B (length=265) Species: 243274 (Thermotoga maritima MSB8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GRIEVVNVSHIFHRGTPLEKKALENVSLVINEGECLLVAGNTGSGKSTLL
QIVAGLIEPTSGDVLYDGERKKGYEIRRNIGIAFQYPEDQFFAERVFDEV
AFAVKNFYPDRDPVPLVKKAMEFVGLDFDSFKDRVPFFLSGGEKRRVAIA
SVIVHEPDILILDEPLVGLDREGKTDLLRIVEKWKTLGKTVILISHDIET
VINHVDRVVVLEKGKKVFDGTRMEFLEKYDPRFFTSKMLVMRRLVLKGED
PFSMSDDELLERVCN
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain4hlu Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4hlu Assembly and mechanism of a group II ECF transporter.
Resolution2.7003 Å
Binding residue
(original residue number in PDB)		F12 T42 G43 S44 G45 K46 S47 T48
Binding residue
(residue number reindexed from 1)		F12 T42 G43 S44 G45 K46 S47 T48
Annotation score1
Enzymatic activity
Enzyme Commision number 7.-.-.-
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity
GO:0032217 riboflavin transmembrane transporter activity
GO:0042626 ATPase-coupled transmembrane transporter activity
Biological Process
GO:0032218 riboflavin transport
GO:0055085 transmembrane transport
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0043190 ATP-binding cassette (ABC) transporter complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4hlu, PDBe:4hlu, PDBj:4hlu
PDBsum4hlu
PubMed23359690
UniProtQ9WY65|ECFA2_THEMA Energy-coupling factor transporter ATP-binding protein EcfA2 (Gene Name=ecfA2)

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