Structure of PDB 2wjg Chain A Binding Site BS01

Receptor Information
>2wjg Chain A (length=170) Species: 2190 (Methanocaldococcus jannaschii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GGSHMKSYEIALIGNPNVGKSTIFNALTGENVYIGNWPGVTVEKKEGEFE
YNGEKFKVVDLPGVYSLTANSIDEIIARDYIINEKPDLVVNIVDATALER
NLYLTLQLMEMGANLLLALNKMDLAKSLGIEIDVDKLEKILGVKVVPLSA
AKKMGIEELKKAISIAVKDK
Ligand information
Ligand IDGDP
InChIInChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
InChIKeyQGWNDRXFNXRZMB-UUOKFMHZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
CACTVS 3.385NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
CACTVS 3.385NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 12.01O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
FormulaC10 H15 N5 O11 P2
NameGUANOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL384759
DrugBankDB04315
ZINCZINC000008215481
PDB chain2wjg Chain A Residue 200 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB2wjg Structure and Function of the Feob G-Domain from Methanococcus Jannaschii.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		N13 V14 G15 K16 S17 T18 N116 K117 D119 S145 A147
Binding residue
(residue number reindexed from 1)		N17 V18 G19 K20 S21 T22 N120 K121 D123 S149 A151
Annotation score4
Binding affinityPDBbind-CN: -logKd/Ki=7.10,Kd=0.08uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Molecular Function
External links
PDB RCSB:2wjg, PDBe:2wjg, PDBj:2wjg
PDBsum2wjg
PubMed19615379
UniProtQ57986|FEOB_METJA Fe(2+) transporter FeoB (Gene Name=MJ0566)

[Back to BioLiP]