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Receptor Information

>3vkj Chain B (length=363) Species: 2286 (Saccharolobus shibatae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

IVNRKVEHVEIAAFENVDGLSSSTFLNDVILVHQGFPGISFSEINTKTKF
FRKEISVPVMVTGMTGGRNELGRINKIIAEVAEKFGIPMGVGSQRVAIEK
AEARESFAIVRKVAPTIPIIANLGMPQLVKGYGLKEFQDAIQMIEADAIA
VHLNPAQEVFQPEGEPEYQIYALEKLRDISKELSVPIIVKESGNGISMET
AKLLYSYGIKNFDTSGQGGTNWIAIEMIRDIRRGNWKAESAKNFLDWGVP
TAASIMEVRYSVPDSFLVGSGGIRSGLDAAKAIALGADIAGMALPVLKSA
IEGKESLEQFFRKIIFELKAAMMLTGSKDVDALKKTSIVILGKLKEWAEY
RGINLSIYEKVRK

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

3vkj 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	3vkj Substrate-Induced Change in the Quaternary Structure of Type 2 Isopentenyl Diphosphate Isomerase from Sulfolobus shibatae.
Resolution	1.7 Å
Binding residue (original residue number in PDB)	T65 G66 M67 G95 S96 N125 H155 K193 S218 G222 T223 W225 R277 M295 A296 L297
Binding residue (residue number reindexed from 1)	T62 G63 M64 G92 S93 N122 H152 K190 S215 G219 T220 W222 R274 M292 A293 L294
Annotation score	1

Enzyme Commision number

5.3.3.2: isopentenyl-diphosphate Delta-isomerase.

	Molecular Function
GO:0000287	magnesium ion binding
GO:0004452	isopentenyl-diphosphate delta-isomerase activity
GO:0010181	FMN binding
GO:0016491	oxidoreductase activity
GO:0016853	isomerase activity
GO:0046872	metal ion binding
GO:0070402	NADPH binding

	Biological Process
GO:0008299	isoprenoid biosynthetic process

	Cellular Component
GO:0005737	cytoplasm

PDB	RCSB:3vkj, PDBe:3vkj, PDBj:3vkj
PDBsum	3vkj
PubMed	22505674
UniProt	P61615\|IDI2_SACSH Isopentenyl-diphosphate delta-isomerase (Gene Name=fni)

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Structure of PDB 3vkj Chain B Binding Site BS01