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Receptor Information

>4was Chain B (length=364) Species: 5482 (Candida tropicalis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

MITAQAVLYTQHGEPKDVLFTQSFEIDDDNLAPNEVIVKTLGSPVNPSDI
NQIQGVYPSKPAKTTGFGTTEPAAPCGNEGLFEVIKVGSNVSSLEAGDWV
IPSHVNFGTWRTHALGNDDDFIKLPNPAQSKANGKPNGLTINQGATISVN
PLTAYLMLTHYVKLTPGKDWFIQNGGTSAVGKYASQIGKLLNFNSISVIR
DRPNLDEVVASLKELGATQVITEDQNNSREFGPTIKEWIKQSGGEAKLAL
NCVGGKSSTGIARKLNNNGLMLTYGGMSFQPVTIPTSLYIFKNFTSAGFW
VTELLKNNKELKTSTLNQIIAWYEEGKLTDAKSIETLYDGTKPLHELYQD
GVANSKDGKQLITY

Ligand ID

NAP

InChI

InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1

InChIKey

XJLXINKUBYWONI-NNYOXOHSSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
CACTVS 3.341	NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
CACTVS 3.341	NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0	c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N

Formula

C21 H28 N7 O17 P3

Name

NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE

PDB chain

4was Chain B Residue 401 [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	4was The use of ene adducts to study and engineer enoyl-thioester reductases.
Resolution	1.7 Å
Binding residue (original residue number in PDB)	P69 V171 N172 T175 G197 T199 S200 A201 V202 R222 R224 Y296 M299 W322 V323 K381
Binding residue (residue number reindexed from 1)	P47 V149 N150 T153 G175 T177 S178 A179 V180 R200 R202 Y274 M277 W300 V301 K359
Annotation score	4

Catalytic site (original residue number in PDB)	Y79
Catalytic site (residue number reindexed from 1)	Y57
Enzyme Commision number	1.3.1.104: enoyl-[acyl-carrier-protein] reductase.

	Molecular Function
GO:0016491	oxidoreductase activity
GO:0019166	trans-2-enoyl-CoA reductase (NADPH) activity
GO:0141148	enoyl-[acyl-carrier-protein] reductase (NADPH) activity

	Biological Process
GO:0006631	fatty acid metabolic process
GO:0006633	fatty acid biosynthetic process

	Cellular Component
GO:0005739	mitochondrion

PDB	RCSB:4was, PDBe:4was, PDBj:4was
PDBsum	4was
PubMed	25867044
UniProt	Q8WZM3\|ETR1_CANTR Enoyl-[acyl-carrier-protein] reductase 1, mitochondrial (Gene Name=ETR1)

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Structure of PDB 4was Chain B Binding Site BS02