Structure of PDB 5msd Chain A Binding Site BS01

Receptor Information

>5msd Chain A (length=636) Species: 204891 (Nocardia iowensis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

DSPDERLQRRIAQLFAEDEQVKAARPLEAVSAAVSAPGMRLAQIAATVMA
GYADRPAAGQRAFELNTDDATGRTSLRLLPRFETITYRELWQRVGEVAAA
WHHDPENPLRAGDFVALLGFTSIDYATLDLADIHLGAVTVPLQASAAVSQ
LIAILTETSPRLLASTPEHLDAAVECLLAGTTPERLVVFDYHPEDDDQRA
AFESARRRLADAGSLVIVETLDAVRARGRDLPAAPLFVPDTDDDPLALLI
YTSGSTGTPKGAMYTNRLAATMWQGNSMLQGNSQRVGINLNYMPMSHIAG
RISLFGVLARGGTAYFAAKSDMSTLFEDIGLVRPTEIFFVPRVCDMVFQR
YQSELDRRSVAGADLDTLDREVKADLRQNYLGGRFLVAVVGSAPLAAEMK
TFMESVLDLPLHDGYGSTEAGASVLLDNQIQRPPVLDYKLVDVPELGYFR
TDRPHPRGELLLKAETTIPGYYKRPEVTAEIFDEDGFYKTGDIVAELEHD
RLVYVDRRNNVLKLSQGEFVTVAHLEAVFASSPLIRQIFIYGSSERSYLL
AVIVPTDDALRGRDTATLKSALAESIQRIAKDANLQPYEIPRDFLIETEP
FTIANGLLSGIAKLLRPNLKERYGAQLEQMYTDLAT

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

PDB chain

5msd Chain A Residue 1201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	5msd Structures of carboxylic acid reductase reveal domain dynamics underlying catalysis.
Resolution	1.71 Å
Binding residue (original residue number in PDB)	H300 S395 A396 P397 G417 Y418 T421 D495 Y507 R510 K616
Binding residue (residue number reindexed from 1)	H297 S392 A393 P394 G414 Y415 T418 D492 Y504 R507 K613
Annotation score	5

Enzymatic activity

Catalytic site (original residue number in PDB)	M275 H300 T421 L517 K616
Catalytic site (residue number reindexed from 1)	M272 H297 T418 L514 K613
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

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Molecular Function

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Cellular Component

External links

PDB	RCSB:5msd, PDBe:5msd, PDBj:5msd
PDBsum	5msd
PubMed	28719588
UniProt	Q6RKB1\|CAR_NOCIO Carboxylic acid reductase (Gene Name=car)

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