Structure of PDB 4zir Chain B Binding Site BS03

Receptor Information
>4zir Chain B (length=247) Species: 243274 (Thermotoga maritima MSB8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGRIELNSVSFRYNGDYVLKDVNAEFETGKIYVVVGKNGSGKTTLLKILA
GLLAAAGEIFLDGSPADPFLLRKNVGYVFQNPSSQIIGATVEEDVAFSLE
IDESEMRKRIKKVLELVGLSGLAAADPLNLSGGQKQRLAIASMLARDTRF
LALDEPVSMLDPPSQREIFQVLESLKNEGKGIILVTHELEYLDDMDFILH
ISNGTIDFCGSWEEFVEREFDDVEIPFKWKLWKKCGKINLWEDRYEN
Ligand information
Ligand IDANP
InChIInChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKeyPVKSNHVPLWYQGJ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
FormulaC10 H17 N6 O12 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
ChEMBLCHEMBL1230989
DrugBank
ZINCZINC000008660410
PDB chain4zir Chain B Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4zir ATP binding drives substrate capture in an ECF transporter by a release-and-catch mechanism.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		Y12 V17 N37 G38 G40 K41 T42 T43 Q79
Binding residue
(residue number reindexed from 1)		Y13 V18 N38 G39 G41 K42 T43 T44 Q80
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:4zir, PDBe:4zir, PDBj:4zir
PDBsum4zir
PubMed26052893
UniProtQ9X1Z1|ECFA1_THEMA Energy-coupling factor transporter ATP-binding protein EcfA1 (Gene Name=ecfA1)

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