Structure of PDB 3wjq Chain A Binding Site BS03

Receptor Information
>3wjq Chain A (length=336) Species: 69014 (Thermococcus kodakarensis KOD1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EKIKLEHGAGGEIMEELLRDVILKTLTLKSAGGIGLDALDDGATIPFGDK
HIVFTIDGHTVKPLFFPGGDIGRLAVSGTVNDLAVMGAEPIALANSMIIG
EGLDMEVLKRVLKSMDETAREVPVPIVTGDTKVVEDKIEMFVITAGIGIA
EHPVSDAGAKVGDAVLVSGTIGDHGIALMSHREGIAFETELKSDVAPIWD
VVKAVAETIGWENIHAMKDPTRAGLSNALNEIARKSNVGILVREADIPIR
PEVRAASEMLGISPYDVANEGKVVMVVAREYAEEALEAMRKTEKGRNAAI
IGEVIADYRGKVLLETGIGGKRFMEPPEGDPVPRIC
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 chain3wjq Chain A Residue 411 [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]
PDB3wjq Crystal structures of the carbamoylated and cyanated forms of HypE for [NiFe] hydrogenase maturation
Resolution1.645 Å
Binding residue
(original residue number in PDB)		L20 L38 L41 D42 D59 D84 T223 R224 X338
Binding residue
(residue number reindexed from 1)		L18 L36 L39 D40 D57 D82 T221 R222 X336
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0046872 metal ion binding
Biological Process
GO:0051604 protein maturation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3wjq, PDBe:3wjq, PDBj:3wjq
PDBsum3wjq
PubMed24297906
UniProtQ5JII7

[Back to BioLiP]