Structure of PDB 7cgn Chain B Binding Site BS01

Receptor Information
>7cgn Chain B (length=263) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VANLVDMRDVSFTRGNRCIFDNISLTVPRGKITAIMGPSGIGKTTLLRLI
GGQIAPDHGEILFDGENIPAMSRSRLYTVRKRMSMLFQSGALFTDMNVFD
NVAYPLREHTQLPAPLLHSTVMMKLEAVGLRGAAKLMPSELSGGMARRAA
LARAIALEPDLIMFDQPFVGQDPITMGVLVKLISELNSALGVTCVVVSHD
VPEVLSIADHAWILADKKIVAHGSAQALQANPDPRVRQFLDGIADGPVPF
RYPAGDYHADLLP
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=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[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
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)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain7cgn Chain B Residue 301 [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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PDB7cgn Structural mechanism of phospholipids translocation by MlaFEDB complex.
Resolution4.3 Å
Binding residue
(original residue number in PDB)		R18 G44 I45 K47 T48 T49
Binding residue
(residue number reindexed from 1)		R14 G40 I41 K43 T44 T45
Annotation score5
Enzymatic activity
Enzyme Commision number 7.6.2.-
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity
GO:0120014 phospholipid transfer activity
Biological Process
GO:0015914 phospholipid transport
GO:0120010 intermembrane phospholipid transfer
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane
GO:1990531 phospholipid-translocating ATPase complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7cgn, PDBe:7cgn, PDBj:7cgn
PDBsum7cgn
PubMed32884137
UniProtP63386|MLAF_ECOLI Intermembrane phospholipid transport system ATP-binding protein MlaF (Gene Name=mlaF)

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