Structure of PDB 7sv0 Chain A Binding Site BS02

Receptor Information
>7sv0 Chain A (length=389) Species: 4558 (Sorghum bicolor) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HDAQHPCQANVAVRRELHTPASDRSCTHLEFDIAGTGLTYETGDHVGVYT
ENCPEVVEEAERLLGYSPDTFFTIHPSPITVRNALARYADLLNSPKKTSL
VALATYASDPAEADRLRFLASAAGKDEYAQWVVASQRSLLEVMAEFPSAK
PPLGVFFAAVAPRLQPRYYSISSSPSMAATRIHVTCALVHETTPAGRVHK
GVCSTWIKNAVPSEESKDCSWAPIFVRQSNFKLPADPSVPIIMIGPGTGL
APFRGFLQERLAQKESGAELGPSVFFFGCRNSKMDFIYEDELNNFLEQGA
LSELVLAFSRQGPTKEYVQHKMAQKASEIWDMISQGAYIYVCGDAKGMAR
DVHRVLHTIVQEQGSLDSSKAESFVKNLQMEGRYLRDVW
Ligand information
Ligand IDFAD
InChIInChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKeyVWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C
ACDLabs 10.04O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
FormulaC27 H33 N9 O15 P2
NameFLAVIN-ADENINE DINUCLEOTIDE
ChEMBLCHEMBL1232653
DrugBankDB03147
ZINCZINC000008215434
PDB chain7sv0 Chain A Residue 802 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7sv0 Functional and structural insight into the flexibility of cytochrome P450 reductases from Sorghum bicolor and its implications for lignin composition.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		H344 Q453 R484 Y485 Y486 S487 T502 C503 R514 H516 G518 V519 C520 S521 T565 W706
Binding residue
(residue number reindexed from 1)		H45 Q136 R167 Y168 Y169 S170 T185 C186 R197 H199 G201 V202 C203 S204 T248 W389
Annotation score2
Enzymatic activity
Enzyme Commision number 1.6.2.4: NADPH--hemoprotein reductase.
Gene Ontology
Molecular Function
GO:0003958 NADPH-hemoprotein reductase activity
GO:0010181 FMN binding
GO:0016491 oxidoreductase activity
GO:0050660 flavin adenine dinucleotide binding
GO:0050661 NADP binding
Cellular Component
GO:0005737 cytoplasm
GO:0005783 endoplasmic reticulum
GO:0005789 endoplasmic reticulum membrane
GO:0005829 cytosol
GO:0016020 membrane

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:7sv0, PDBe:7sv0, PDBj:7sv0
PDBsum7sv0
PubMed35202651
UniProtC5YJG8|NCPR_SORBI NADPH--cytochrome P450 reductase (Gene Name=CPR)

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