Structure of PDB 2c91 Chain A Binding Site BS01

Receptor Information
>2c91 Chain A (length=325) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PLRPATVLGTMEMGRRMDASASAASVRAFLERGHSELDTAFMYCDGQSEN
ILGGLGLGLGSGDCTVKIATKANPWEGKSLKPDSIRSQLETSLKRLQCPR
VDLFYLHAPDHSTPVEETLCACHQLHQEGKFVELGLSNYASWEVAEICTL
CKSNGWILPTVYQGMYNATTRQVEAELLPCLRHFGLRFYAYNPLAGGLLT
GKYKYEDKDGKQPVGRFFGNNWAETYRNRFWKEHHFEAIALVEKALQTTY
GTNAPRMTSAALRWMYHHSQLQGTRGDAVILGMSSLEQLEQNLAATEEGP
LEPAVVEAFDQAWNMVAHECPNYFR
Ligand information
Ligand IDNAP
InChIInChI=1S/C21H28N7O17P3/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/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyXJLXINKUBYWONI-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[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)c1ccc[n+](c1)[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 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
FormulaC21 H28 N7 O17 P3
NameNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE
ChEMBLCHEMBL295069
DrugBankDB03461
ZINC
PDB chain2c91 Chain A Residue 350 [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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PDB2c91 Crystal Structure of Mouse Succinic Semialdehyde Reductase Akr7A5: Structural Basis for Substrate Specificity.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		G11 T12 M13 D40 Y45 H109 Q165 Y193 N194 P195 L196 G198 G199 T202 K204 R218 I282 L283 G284 M285 S286 Q290 N294
Binding residue
(residue number reindexed from 1)		G9 T10 M11 D38 Y43 H107 Q163 Y191 N192 P193 L194 G196 G197 T200 K202 R216 I280 L281 G282 M283 S284 Q288 N292
Annotation score4
Enzymatic activity
Enzyme Commision number 1.1.1.n11: succinic semialdehyde reductase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
Biological Process
GO:0006629 lipid metabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005794 Golgi apparatus

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2c91, PDBe:2c91, PDBj:2c91
PDBsum2c91
PubMed16460003
UniProtQ8CG76|ARK72_MOUSE Aflatoxin B1 aldehyde reductase member 2 (Gene Name=Akr7a2)

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