Structure of PDB 7tsw Chain E Binding Site BS01

Receptor Information
>7tsw Chain E (length=263) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TPAITLESPDIKYPLRLIDREIISHDTRRFRFALPSPQHILGLPVGQHIY
LSARIDGNLVVRPYTPISSDDDKGFVDLVIKVYFKGGKMSQYLESMQIGD
TIEFRGPSGLLVYQGKGKFAIRPDKKSNPIIRTVKSVGMIAGGTGITPML
QVIRAIMKDPDDHTVCHLLFANQTEKDILLRPELEELRNKHSARFKLWYT
LDRAPEAWDYGQGFVNEEMIRDHLPPPEEEPLVLMCGPPPMIQYACLPNL
DHVGHPTERCFVF
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 chain7tsw Chain E Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7tsw Structure Of wild-type Human NADH-Cytochrome B5 Reductase and mutants
Resolution2.4 Å
Binding residue
(original residue number in PDB)		R92 P93 Y94 T95 V109 Y113 G124 G125 K126 M127 S128 T182 T185 G275 P276
Binding residue
(residue number reindexed from 1)		R62 P63 Y64 T65 V79 Y83 G86 G87 K88 M89 S90 T144 T147 G237 P238
Annotation score2
Enzymatic activity
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:0005515 protein binding
GO:0016208 AMP binding
GO:0016491 oxidoreductase activity
GO:0043531 ADP binding
GO:0050421 nitrite reductase (NO-forming) activity
GO:0050660 flavin adenine dinucleotide binding
GO:0051287 NAD binding
GO:0071949 FAD binding
Biological Process
GO:0006695 cholesterol biosynthetic process
GO:0006809 nitric oxide biosynthetic process
GO:0008015 blood circulation
Cellular Component
GO:0005576 extracellular region
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005741 mitochondrial outer membrane
GO:0005783 endoplasmic reticulum
GO:0005789 endoplasmic reticulum membrane
GO:0005811 lipid droplet
GO:0005833 hemoglobin complex
GO:0016020 membrane
GO:0031966 mitochondrial membrane
GO:0035578 azurophil granule lumen
GO:1903958 nitric-oxide synthase complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7tsw, PDBe:7tsw, PDBj:7tsw
PDBsum7tsw
PubMed
UniProtP00387|NB5R3_HUMAN NADH-cytochrome b5 reductase 3 (Gene Name=CYB5R3)

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