Structure of PDB 2bp1 Chain B Binding Site BS01

Receptor Information
>2bp1 Chain B (length=320) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RVASVLGTMEMGRRMDAPASAAAVRAFLERGHTELDTAFMYSDGQSETIL
GGLGLGLGCRVKIATKANPWDGKSLKPDSVRSQLETSLKRLQCPQVDLFY
LHAPDHGTPVEETLHACQRLHQEGKFVELGLSNYASWEVAEICTLCKSNG
WILPTVYQGMYNATTRQVETELFPCLRHFGLRFYAYNPLAGGLLTGKYKY
EDKDGKQPVGRFFGNSWAETYRNRFWKEHHFEAIALVEKALQAAYGASAP
SVTSAALRWMYHHSQLQGAHGDAVILGMSSLEQLEQNLAATEEGPLEPAV
VDAFNQAWHLVAHECPNYFR
Ligand information
Ligand IDNDP
InChIInChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyACFIXJIJDZMPPO-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
CACTVS 3.341NC(=O)C1=CN(C=CC1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
CACTVS 3.341NC(=O)C1=CN(C=CC1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
FormulaC21 H30 N7 O17 P3
NameNADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
ChEMBLCHEMBL407009
DrugBankDB02338
ZINCZINC000008215411
PDB chain2bp1 Chain B Residue 1361 [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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PDB2bp1 Structure of the Aflatoxin Aldehyde Reductase in Complex with Nadph
Resolution2.4 Å
Binding residue
(original residue number in PDB)		G44 T45 M46 D73 Y78 H142 Q198 Y226 N227 P228 L229 G231 G232 T235 K237 R251 I315 G317 M318 S319 Q323 Q326 N327
Binding residue
(residue number reindexed from 1)		G7 T8 M9 D36 Y41 H102 Q158 Y186 N187 P188 L189 G191 G192 T195 K197 R211 I275 G277 M278 S279 Q283 Q286 N287
Annotation score4
Enzymatic activity
Enzyme Commision number 1.1.1.n11: succinic semialdehyde reductase.
Gene Ontology
Molecular Function
GO:0004032 aldose reductase (NADPH) activity
GO:0004033 aldo-keto reductase (NADPH) activity
GO:0005515 protein binding
GO:0009055 electron transfer activity
GO:0016491 oxidoreductase activity
GO:0019119 phenanthrene-9,10-epoxide hydrolase activity
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0006081 cellular aldehyde metabolic process
GO:0006629 lipid metabolic process
GO:0044597 daunorubicin metabolic process
GO:0044598 doxorubicin metabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005794 Golgi apparatus
GO:0005829 cytosol
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2bp1, PDBe:2bp1, PDBj:2bp1
PDBsum2bp1
PubMed
UniProtO43488|ARK72_HUMAN Aflatoxin B1 aldehyde reductase member 2 (Gene Name=AKR7A2)

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