Structure of PDB 3wjr Chain A Binding Site BS01

Receptor Information
>3wjr 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 IDAMP
InChIInChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyUDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
ACDLabs 12.01O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
FormulaC10 H14 N5 O7 P
NameADENOSINE MONOPHOSPHATE
ChEMBLCHEMBL752
DrugBankDB00131
ZINCZINC000003860156
PDB chain3wjr Chain A Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3wjr Crystal structures of the carbamoylated and cyanated forms of HypE for [NiFe] hydrogenase maturation
Resolution1.864 Å
Binding residue
(original residue number in PDB)		L20 L38 L41 D42 R224
Binding residue
(residue number reindexed from 1)		L18 L36 L39 D40 R222
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

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Molecular Function
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Biological Process
External links
PDB RCSB:3wjr, PDBe:3wjr, PDBj:3wjr
PDBsum3wjr
PubMed24297906
UniProtQ5JII7

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