Structure of PDB 3w2i Chain A Binding Site BS01

Receptor Information
>3w2i Chain A (length=271) Species: 9823 (Sus scrofa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TPAITLENPDIKYPLRLIDKEVVNHDTRRFRFALPSPEHILGLPVGQHIY
LSARIDGNLVIRPYTPVSSDDDKGFVDLVIKVYFKDTHPKFPAGGKMSQY
LESMKIGDTIEFRGPNGLLVYQGKGKFAIRPDKKSSPVIKTVKSVGMIAG
GTGITPMLQVIRAIMKDPDDHTVCHLLFANQTEKDILLRPELEELRNEHS
ARFKLWYTVDRAPEAWDYSQGFVNEEMIRDHLPPPEEEPLVLMCGPPPMI
QYACLPNLERVGHPKERCFAF
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 chain3w2i Chain A Residue 301 [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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PDB3w2i Elucidations of the catalytic cycle of NADH-cytochrome b5 reductase by X-ray crystallography: new insights into regulation of efficient electron transfer
Resolution1.81 Å
Binding residue
(original residue number in PDB)		R63 P64 Y65 T66 V80 I81 Y84 H89 F92 G95 G96 K97 M98 S99 T153 T156
Binding residue
(residue number reindexed from 1)		R62 P63 Y64 T65 V79 I80 Y83 H88 F91 G94 G95 K96 M97 S98 T152 T155
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) H49 Y65 T66 C245
Catalytic site (residue number reindexed from 1) H48 Y64 T65 C244
Enzyme Commision number 1.6.2.2: cytochrome-b5 reductase.
Gene Ontology
Molecular Function
GO:0004128 cytochrome-b5 reductase activity, acting on NAD(P)H
GO:0016491 oxidoreductase activity
GO:0050660 flavin adenine dinucleotide binding
GO:0071949 FAD binding
Biological Process
GO:0006695 cholesterol biosynthetic process
Cellular Component
GO:0005575 cellular_component
GO:0005739 mitochondrion
GO:0005741 mitochondrial outer membrane
GO:0005783 endoplasmic reticulum
GO:0005789 endoplasmic reticulum membrane

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3w2i, PDBe:3w2i, PDBj:3w2i
PDBsum3w2i
PubMed23831226
UniProtP83686|NB5R3_PIG NADH-cytochrome b5 reductase 3 (Fragment) (Gene Name=CYB5R3)

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