Structure of PDB 3kd6 Chain B Binding Site BS01

Receptor Information
>3kd6 Chain B (length=298) Species: 1097 (Chlorobaculum tepidum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLLVIGSLAFDDIETPFGRSDNTLGGSSTYIALSASYFTDEPIRMVGVVG
SDFGKEHFDLLHAKNIDTRGIQVIEDGKTFRWAGRYHYDMNTRDTLDTQL
NVFAEFDPHVPQYYRDSKFVCLGNIDPELQLKVLDQIDDPKLVVCDTMNF
WIEGKPEELKKVLARVDVFIVNDSEARLLSGDPNLVKTARIIREMGPKTL
IIKKGEHGALLFTDNGIFAAPAFPLESIYDPTGAGDTFAGGFIGHLARCG
NTSEAEMRKAVLYGSAMASFCVEQFGPYRYNDLDLLEVDDRYQSFLEL
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 chain3kd6 Chain B Residue 509 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3kd6 Crystal Structure of Nucleoside Kinase from Chlorobium tepidum in Complex with AMP
Resolution1.88 Å
Binding residue
(original residue number in PDB)		S8 D12 G27 F81 W83 R94 N125 M149 F151 W152 G234 D237
Binding residue
(residue number reindexed from 1)		S7 D11 G26 F80 W82 R93 N124 M148 F150 W151 G233 D236
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) G234 A235 G236 D237
Catalytic site (residue number reindexed from 1) G233 A234 G235 D236
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016301 kinase activity
GO:0016772 transferase activity, transferring phosphorus-containing groups
Biological Process
GO:0016310 phosphorylation
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3kd6, PDBe:3kd6, PDBj:3kd6
PDBsum3kd6
PubMed
UniProtQ8KDR9

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