BioLiP

Receptor Information

>8f5w Chain C (length=1018) Species: 9823 (Sus scrofa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

PVLSKDVADIESILALNPRTQSHAALHSTLAKKLDKKHWKRNPDKNCFHC
EKLENNFDDIKHTTLGERGALREAMRCLKCADAPCQKSCPTHLDIKSFIT
SISNKNYYGAAKMIFSDNPLGLTCGMVCPTSDLCVGGCNLYATEEGSINI
GGLQQFASEVFKAMNIPQIRNPCLPSQEKMPEAYSAKIALLGAGPASISC
ASFLARLGYSDITIFEKQEYVGGLSTSEIPQFRLPYDVVNFEIELMKDLG
VKIICGKSLSENEITLNTLKEEGYKAAFIGIGLPEPKTDDIFQGLTQDQG
FYTSKDFLPLVAKSSKAGMCACHSPLPSIRGAVIVLGAGDTAFDCATSAL
RCGARRVFLVFRKGFVNIRAVPEEVELAKEEKCEFLPFLSPRKVIVKGGR
IVAVQFVRTEQDETGKWNEDEDQIVHLKADVVISAFGSVLRDPKVKEALS
PIKFNRWDLPEVDPETMQTSEPWVFAGGDIVGMANTTVESVNDGKQASWY
IHKYIQAQYGASVSAKPELPLFYTPVDLVDISVEMAGLKFINPFGLASAA
PTTSSSMIRRAFEAGWGFALTKTFSLDKDIVTNVSPRIVRGTTSGPMYGP
GQSSFLNIELISEKTAAYWCQSVTELKADFPDNIVIASIMCSYNKNDWME
LSRKAEASGADALELNLSSPHGMGERGMGLACGQDPELVRNICRWVRQAV
QIPFFAKLTPNVTDIVSIARAAKEGGADGVTATNTVSGLMGLKADGTPWP
AVGAGKRTTYGGVSGTAIRPIALRAVTTIARALPGFPILATGGIDSAESG
LQFLHSGASVLQVCSAVQNQDFTVIQDYCTGLKALLYLKSIEELQGWDGQ
SPGTESHQKGKPVPRIAELMGKKLPNFGPYLEQRKKIIAEEKMRLKEQNA
AFPPLERKPFIPKKPIPAIKDVIGKALQYLGTFGELSNIEQVVAVIDEEM
CINCGKCYMTCNDSGYQAIQFDPETHLPTVTDTCTGCTLCLSVCPIIDCI
RMVSRTTPYEPKRGLPLA

Ligand ID

FNR

InChI

InChI=1S/C17H23N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,18,22-24H,5-6H2,1-2H3,(H2,27,28,29)(H2,19,20,25,26)/t11-,12+,14-/m0/s1

InChIKey

YTNIXZGTHTVJBW-SCRDCRAPSA-N

SMILES

Software	SMILES
CACTVS 3.385	Cc1cc2NC3=C(NC(=O)NC3=O)N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C
OpenEye OEToolkits 1.7.6	Cc1cc2c(cc1C)N(C3=C(N2)C(=O)NC(=O)N3)CC(C(C(COP(=O)(O)O)O)O)O
OpenEye OEToolkits 1.7.6	Cc1cc2c(cc1C)N(C3=C(N2)C(=O)NC(=O)N3)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
CACTVS 3.385	Cc1cc2NC3=C(NC(=O)NC3=O)N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C
ACDLabs 12.01	c23N(C=1NC(=O)NC(=O)C=1Nc2cc(C)c(C)c3)CC(O)C(O)C(O)COP(O)(=O)O

Formula

C17 H23 N4 O9 P

Name

1-DEOXY-1-(7,8-DIMETHYL-2,4-DIOXO-3,4-DIHYDRO-2H-BENZO[G]PTERIDIN-1-ID-10(5H)-YL)-5-O-PHOSPHONATO-D-RIBITOL;
TWO ELECTRON REDUCED FLAVIN MONONUCLEOTIDE

ChEMBL

DrugBank

ZINC

PDB chain

8f5w Chain C Residue 1107 [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	8f5w Mammalian dihydropyrimidine dehydrogenase: Added mechanistic details from transient-state analysis of charge transfer complexes.
Resolution	1.97 Å
Binding residue (original residue number in PDB)	S550 A551 A552 K574 T575 N609 N668 K709 N736 T737 S766 G767 T793 G794 G795 C816 S817
Binding residue (residue number reindexed from 1)	S548 A549 A550 K572 T573 N607 N666 K707 N734 T735 S764 G765 T791 G792 G793 C814 S815
Annotation score	1

Enzyme Commision number

1.3.1.2: dihydropyrimidine dehydrogenase (NADP(+)).

	Molecular Function
GO:0000166	nucleotide binding
GO:0002058	uracil binding
GO:0010181	FMN binding
GO:0016491	oxidoreductase activity
GO:0016627	oxidoreductase activity, acting on the CH-CH group of donors
GO:0017113	dihydropyrimidine dehydrogenase (NADP+) activity
GO:0042803	protein homodimerization activity
GO:0046872	metal ion binding
GO:0050660	flavin adenine dinucleotide binding
GO:0050661	NADP binding
GO:0051536	iron-sulfur cluster binding
GO:0051539	4 iron, 4 sulfur cluster binding

	Biological Process
GO:0006210	thymine catabolic process
GO:0006212	uracil catabolic process
GO:0006214	thymidine catabolic process
GO:0019483	beta-alanine biosynthetic process

	Cellular Component
GO:0005737	cytoplasm
GO:0005829	cytosol

PDB	RCSB:8f5w, PDBe:8f5w, PDBj:8f5w
PDBsum	8f5w
PubMed	36681231
UniProt	Q28943\|DPYD_PIG Dihydropyrimidine dehydrogenase [NADP(+)] (Gene Name=DPYD)

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Structure of PDB 8f5w Chain C Binding Site BS07