Structure of PDB 5msc Chain A Binding Site BS01

Receptor Information
>5msc Chain A (length=635) Species: 204891 (Nocardia iowensis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPDERLQRRIAQLFAEDEQVKAARPLEAVSAAVSAPGMRLAQIAATVMAG
YADRPAAGQRAFELNTDDATGRTSLRLLPRFETITYRELWQRVGEVAAAW
HHDPENPLRAGDFVALLGFTSIDYATLDLADIHLGAVTVPLQASAAVSQL
IAILTETSPRLLASTPEHLDAAVECLLAGTTPERLVVFDYHPEDDDQRAA
FESARRRLADAGSLVIVETLDAVRARGRDLPAAPLFVPDTDDDPLALLIY
TSGSTGTPKGAMYTNRLAATMWQGNSMLQGNSQRVGINLNYMPMSHIAGR
ISLFGVLARGGTAYFAAKSDMSTLFEDIGLVRPTEIFFVPRVCDMVFQRY
QSELDRRSVAGADLDTLDREVKADLRQNYLGGRFLVAVVGSAPLAAEMKT
FMESVLDLPLHDGYGSTEAGASVLLDNQIQRPPVLDYKLVDVPELGYFRT
DRPHPRGELLLKAETTIPGYYKRPEVTAEIFDEDGFYKTGDIVAELEHDR
LVYVDRRNNVLKLSQGEFVTVAHLEAVFASSPLIRQIFIYGSSERSYLLA
VIVPTDDALRGRDTATLKSALAESIQRIAKDANLQPYEIPRDFLIETEPF
TIANGLLSGIAKLLRPNLKERYGAQLEQMYTDLAT
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 chain5msc Chain A Residue 1201 [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]
PDB5msc Structures of carboxylic acid reductase reveal domain dynamics underlying catalysis.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		H300 S395 A396 P397 D416 G417 Y418 G419 S420 T421 D495 Y507 R510
Binding residue
(residue number reindexed from 1)		H296 S391 A392 P393 D412 G413 Y414 G415 S416 T417 D491 Y503 R506
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) M275 H300 T421 L517 K616
Catalytic site (residue number reindexed from 1) M271 H296 T417 L513 K612
Enzyme Commision number 1.2.1.-
1.2.1.30: carboxylate reductase (NADP(+)).
Gene Ontology
Molecular Function
GO:0004467 long-chain fatty acid-CoA ligase activity
GO:0005524 ATP binding
GO:0016491 oxidoreductase activity
GO:0016620 oxidoreductase activity, acting on the aldehyde or oxo group of donors, NAD or NADP as acceptor
GO:0031177 phosphopantetheine binding
GO:0047683 aryl-aldehyde dehydrogenase (NADP+) activity
GO:0050661 NADP binding
Biological Process
GO:0001676 long-chain fatty acid metabolic process
GO:0006629 lipid metabolic process
Cellular Component
GO:0016020 membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5msc, PDBe:5msc, PDBj:5msc
PDBsum5msc
PubMed28719588
UniProtQ6RKB1|CAR_NOCIO Carboxylic acid reductase (Gene Name=car)

[Back to BioLiP]