Structure of PDB 2zru Chain C Binding Site BS01
Receptor Information
>2zru Chain C (length=356) Species:
2286
(Saccharolobus shibatae) [
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VEHVEIAAFENVDGLSSSTFLNDVILVHQGFPGISFSEINTKTKFFRKEI
SVPVMVTGMTNELGRINKIIAEVAEKFGIPMGVGSQRVAIEKAEARESFA
IVRKVAPTIPIIANLGMPQLVKGYGLKEFQDAIQMIEADAIAVHLNPAQE
VFQPEGEPEYQIYALEKLRDISKELSVPIIVKESGNGISMETAKLLYSYG
IKNFDTSGQGGTNWIAIEMIRDIRRGNWKAESAKNFLDWGVPTAASIMEV
RYSVPDSFLVGSGGIRSGLDAAKAIALGADIAGMALPVLKSAIEGKESLE
QFFRKIIFELKAAMMLTGSKDVDALKKTSIVILGKLKEWAEYRGINLSIY
EKVRKR
Ligand information
Ligand ID
FMN
InChI
InChI=1S/C17H21N4O9P/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/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1
InChIKey
FVTCRASFADXXNN-SCRDCRAPSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.7.6
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O
OpenEye OEToolkits 1.7.6
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
ACDLabs 12.01
N=2C(=O)NC(=O)C3=Nc1cc(C)c(C)cc1N(C=23)CC(O)C(O)C(O)COP(=O)(O)O
CACTVS 3.385
Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C
CACTVS 3.385
Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C
Formula
C17 H21 N4 O9 P
Name
FLAVIN MONONUCLEOTIDE;
RIBOFLAVIN MONOPHOSPHATE
ChEMBL
CHEMBL1201794
DrugBank
DB03247
ZINC
ZINC000003831425
PDB chain
2zru Chain C Residue 669 [
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Receptor-Ligand Complex Structure
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PDB
2zru
New role of flavin as a general acid-base catalyst with no redox function in type 2 isopentenyl-diphosphate isomerase.
Resolution
2.0 Å
Binding residue
(original residue number in PDB)
T65 G66 M67 T68 G95 S96 N125 H155 K193 S218 G222 T223 W225 R277 A296 L297
Binding residue
(residue number reindexed from 1)
T57 G58 M59 T60 G84 S85 N114 H144 K182 S207 G211 T212 W214 R266 A285 L286
Annotation score
1
Binding affinity
MOAD
: Kd=467nM
Enzymatic activity
Enzyme Commision number
5.3.3.2
: isopentenyl-diphosphate Delta-isomerase.
Gene Ontology
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
View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB
RCSB:2zru
,
PDBe:2zru
,
PDBj:2zru
PDBsum
2zru
PubMed
19158086
UniProt
P61615
|IDI2_SACSH Isopentenyl-diphosphate delta-isomerase (Gene Name=fni)
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