Structure of PDB 6awa Chain A Binding Site BS01
Receptor Information
>6awa Chain A (length=475) Species:
160488
(Pseudomonas putida KT2440) [
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MTQKFDVVVIGAGPGGYVAAIKAAQLGLKTACIEKYTDAEGKLALGGTCL
NVGCIPSKALLDSSWKYKEAKESFNVHGISTGEVKMDVAAMVGRKAGIVK
NLTGGVATLFKANGVTSIQGHGKLLAGKKVEVTKADGTTEVIEAENVILA
SGSRPIDIPPAPVDQNVIVDSTGALEFQAVPKRLGVIGAGVIGLELGSVW
ARLGAEVTVLEALDTFLMAADTAVSKEAQKTLTKQGLDIKLGARVTGSKV
NGNEVEVTYTNAEGEQKITFDKLIVAVGRRPVTTDLLASDSGVTIDERGY
IFVDDYCATSVPGVYAIGDVVRGMMLAHKASEEGIMVVERIKGHKAQMNY
DLIPSVIYTHPEIAWVGKTEQALKAEGVEVNVGTFPFAASGRAMAANDTG
GFVKVIADAKTDRVLGVHVIGPSAAELVQQGAIAMEFGTSAEDLGMMVFS
HPTLSEALHEAALAVNGGAIHVANR
Ligand information
Ligand ID
AMP
InChI
InChI=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
InChIKey
UDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES
Software
SMILES
CACTVS 3.370
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
ACDLabs 12.01
O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
Formula
C10 H14 N5 O7 P
Name
ADENOSINE MONOPHOSPHATE
ChEMBL
CHEMBL752
DrugBank
DB00131
ZINC
ZINC000003860156
PDB chain
6awa Chain A Residue 501 [
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Receptor-Ligand Complex Structure
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PDB
6awa
1.83 Angstrom Resolution Crystal Structure of Dihydrolipoyl Dehydrogenase from Pseudomonas putida in Complex with FAD and Adenosine-5'-monophosphate.
Resolution
1.83 Å
Binding residue
(original residue number in PDB)
I187 E211 A212 L213 V245 V277
Binding residue
(residue number reindexed from 1)
I187 E211 A212 L213 V245 V277
Annotation score
3
Enzymatic activity
Catalytic site (original residue number in PDB)
L45 C49 C54 S57 V191 E195 F449 H451 E456 N474 R475
Catalytic site (residue number reindexed from 1)
L45 C49 C54 S57 V191 E195 F449 H451 E456 N474 R475
Enzyme Commision number
1.8.1.4
: dihydrolipoyl dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166
nucleotide binding
GO:0004148
dihydrolipoyl dehydrogenase activity
GO:0016491
oxidoreductase activity
GO:0016668
oxidoreductase activity, acting on a sulfur group of donors, NAD(P) as acceptor
GO:0050660
flavin adenine dinucleotide binding
Cellular Component
GO:0005737
cytoplasm
View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB
RCSB:6awa
,
PDBe:6awa
,
PDBj:6awa
PDBsum
6awa
PubMed
UniProt
Q88FB1
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