Structure of PDB 3fvq Chain A Binding Site BS01

Receptor Information
>3fvq Chain A (length=343) Species: 242231 (Neisseria gonorrhoeae FA 1090) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TAALHIGHLSKSFQNTPVLNDISLSLDPGEILFIIGASGCGKTTLLRCLA
GFEQPDSGEISLSGKTIFSKNTNLPVRERRLGYLVQEGVLFPHLTVYRNI
AYGLGNGKGRTAQERQRIEAMLELTGISELAGRYPHELSGGQQQRAALAR
ALAPDPELILLDEPFSALDEQLRRQIREDMIAALRANGKSAVFVSHDREE
ALQYADRIAVMKQGRILQTASPHELYRQPADLDAALFIGEGIVFPAALNA
DGTADCRLGRLPVQSGAPAGTRGTLLIRPEQYSLHPHSAPAASIHAVVLK
TTPKARHTEISLRAGQTVLTLNLLSDGISAVLHLDGPALFFPG
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 chain3fvq Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3fvq Insights into how nucleotide-binding domains power ABC transport.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		F14 T17 V19 S39 G40 C41 G42 K43 T44 T45
Binding residue
(residue number reindexed from 1)		F13 T16 V18 S38 G39 C40 G41 K42 T43 T44
Annotation score5
Enzymatic activity
Enzyme Commision number 7.2.2.7: ABC-type Fe(3+) transporter.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0015408 ABC-type ferric iron transporter activity
GO:0016887 ATP hydrolysis activity
Biological Process
GO:0006826 iron ion transport
GO:0034755 iron ion transmembrane transport
GO:0098655 monoatomic cation 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:3fvq, PDBe:3fvq, PDBj:3fvq
PDBsum3fvq
PubMed19748342
UniProtQ5FA19|FBPC_NEIG1 Fe(3+) ions import ATP-binding protein FbpC (Gene Name=fbpC)

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