Structure of PDB 6f5d Chain C Binding Site BS01

Receptor Information
>6f5d Chain C (length=521) Species: 5702 (Trypanosoma brucei brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FKTTEMIGYVHSIDGTIATLIPAPGNPGVAYNTIIQIQVSPTTFAAGLVF
NLEKDGRIGIILMDNITEVQSGQKVMATGQLLHIPVGAGVLGKVVNPLGH
EVPVSTLGKVDTGAPNIVSRSPVNYNLLTGFKAVDTMIPIGRGQRELIVG
DRQTGKTSIAVSTIINQVRINQQILSKNAVISIYVSIGQRCSNVARIHRL
LQSYGALRYTTVMAATAAEPAGLQYLAPYAGVTMGEYFMNRGRHCLCVYD
DLSKQAVAYRQISLLLRRPPGREAYPGDVFYLHSRLLERAAMLSPGKGGG
SVTALPIVETLSNDVTAYIVTNVISITDGQIYLDTKLFTGGQRPAVNIGL
SVSRVGSSAQNAAMKGVAGKLKGILAEYRKLAADQTIPMIRGARFVALFN
QKQPSYFMNAIVSLYACLNGYLDDVKVQYVKFYEYLLVHRDLGIMYGTAK
NKFFYMYVQELNYLIRFFTLNSPILHGELEEMLKQHTHLFLQHYQSKMNA
IKSEKDVKALKNLLYSCKRAV
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 chain6f5d Chain C Residue 600 [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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PDB6f5d ATP synthase fromTrypanosoma bruceihas an elaborated canonical F1-domain and conventional catalytic sites.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		Q185 G187 K188 T189 S190 R375
Binding residue
(residue number reindexed from 1)		Q153 G155 K156 T157 S158 R343
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) K188 Q221 R222 R386
Catalytic site (residue number reindexed from 1) K156 Q189 R190 R354
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0032559 adenyl ribonucleotide binding
GO:0043531 ADP binding
GO:0046872 metal ion binding
GO:0046933 proton-transporting ATP synthase activity, rotational mechanism
Biological Process
GO:0006754 ATP biosynthetic process
GO:0015986 proton motive force-driven ATP synthesis
GO:1902600 proton transmembrane transport
Cellular Component
GO:0005739 mitochondrion
GO:0005743 mitochondrial inner membrane
GO:0016020 membrane
GO:0045261 proton-transporting ATP synthase complex, catalytic core F(1)

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6f5d, PDBe:6f5d, PDBj:6f5d
PDBsum6f5d
PubMed29440423
UniProtQ57TX9

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