Structure of PDB 5x40 Chain A Binding Site BS02

Receptor Information
>5x40 Chain A (length=280) Species: 1061 (Rhodobacter capsulatus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTPILAAEALTYAFPGGVKALDDLSLAVPKGESLAILGPNGAGKSTLLLH
LNGTLRPQSGRVLLGGTATGHSRKDLTGWRRRVGLVLQDADDQLFATTVF
EDVSFGPLNLGLSEAEARARVEEALAALSISDLRDRPTHMLSGGQKRRVA
IAGAVAMRPEVLLLDQPTAGLDLAGTEQLLTLLRGLRAAGMTLVFSTHDV
ELAAALADRVALFRTGRVLAEGAAEAVLSDRATLAKVALRPPLVIDLALL
ARDHGLLAPEAPLPKTRDALAAQMAGWTRR
Ligand information
Ligand IDACP
InChIInChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-31(24,25)28-30(22,23)4-29(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1
InChIKeyUFZTZBNSLXELAL-IOSLPCCCSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)CP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O)O)N
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)(CP(=O)(O)O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC11 H18 N5 O12 P3
NamePHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER;
ADENOSINE-5'-[BETA, GAMMA-METHYLENE]TRIPHOSPHATE
ChEMBLCHEMBL133463
DrugBankDB03909
ZINCZINC000008295124
PDB chain5x40 Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5x40 Structure and mechanism of a group-I cobalt energy coupling factor transporter
Resolution1.45 Å
Binding residue
(original residue number in PDB)		F14 V18 A20 N40 G41 G43 K44 S45 T46 Q88 Q166 H198
Binding residue
(residue number reindexed from 1)		F14 V18 A20 N40 G41 G43 K44 S45 T46 Q88 Q166 H198
Annotation score3
Enzymatic activity
Enzyme Commision number 7.2.2.-
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity
GO:0042626 ATPase-coupled transmembrane transporter activity
Biological Process
GO:0006824 cobalt ion transport
GO:0009236 cobalamin biosynthetic process
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:5x40, PDBe:5x40, PDBj:5x40
PDBsum5x40
PubMed28322252
UniProtO68106|CBIO_RHOCB Cobalt import ATP-binding protein CbiO (Gene Name=cbiO)

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