Structure of PDB 8szc Chain D Binding Site BS01

Receptor Information
>8szc Chain D (length=664) Species: 224308 (Bacillus subtilis subsp. subtilis str. 168) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKIGKTLWRYALLYRKLLITAVLLLTVAVGAELTGPFIGKKMIDDHILGI
EKTWYEAAEKDKNAVQFHGVSYVREDRLQEPVSKAKEAHIYQVGMAFYFV
DQAVSFDGNRTVSDGKLTITNGDKSRAYAAEKLTKQELFQFYQPEIKGMV
LLIALYGGLLVFSVFFQYGQHYLLQMSANRIIQKMRQDVFSHIQKMPIRY
FDNLPAGKVVARITNDTEAIRDLYVTVLSTFVTSGIYMFGIFTALFLLDV
KLAFVALAIVPIIWLWSVIYRRYASYYNQKIRSINSDINAKMNESIQGMT
IIQAFRHQKETMREFEELNESHFYFQNRMLNLNSLMSHNLVNVIRNLAFV
ALIWHFGGASLNAAGIVSIGVLYAFVDYLNRLFQPITGIVNQFSKLELAR
VSAGRVFELLEEKNTEEAGEPAKERALGRVEFRDVSFAYQEGEEVLKHIS
FTAQKGETVALVGHTGSGKSSILNLLFRFYDAQKGDVLIDGKSIYNMSRQ
ELRSHMGIVLQDPYLFSGTIGSNVSLDDERMTEEEIKNALRQVGAEPLLK
KLPKGINEPVIEKGSTLSSGERQLISFARALAFDPAILILDQATAHIDTE
TEAVIQKALDVVKQGRTTFVIAHRLSTIRNADQILVLDKGEIVERGNHEE
LMALEGQYYQMYEL
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 chain8szc Chain D Residue 711 [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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PDB8szc Asymmetric conformations and lipid interactions shape the ATP-coupled cycle of a heterodimeric ABC transporter.
Resolution3.06 Å
Binding residue
(original residue number in PDB)		Y439 V445 T465 G466 G468 K469 S470 A593
Binding residue
(residue number reindexed from 1)		Y439 V445 T465 G466 G468 K469 S470 A593
Annotation score5
Enzymatic activity
Enzyme Commision number 7.6.2.-
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity
GO:0034040 ATPase-coupled lipid transmembrane transporter activity
GO:0140359 ABC-type transporter activity
Biological Process
GO:0006869 lipid transport
GO:0046677 response to antibiotic
GO:0055085 transmembrane transport
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8szc, PDBe:8szc, PDBj:8szc
PDBsum8szc
PubMed37938578
UniProtO07549|YHEH_BACSU Probable multidrug resistance ABC transporter ATP-binding/permease protein YheH (Gene Name=yheH)

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