Structure of PDB 2c91 Chain D Binding Site BS01

Receptor Information
>2c91 Chain D (length=324) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LRPATVLGTMEMGRRMDASASAASVRAFLERGHSELDTAFMYCDGQSENI
LGGLGLGLGSGDCTVKIATKANPWEGKSLKPDSIRSQLETSLKRLQCPRV
DLFYLHAPDHSTPVEETLCACHQLHQEGKFVELGLSNYASWEVAEICTLC
KSNGWILPTVYQGMYNATTRQVEAELLPCLRHFGLRFYAYNPLAGGLLTG
KYKYEDKDGKQPVGRFFGNNWAETYRNRFWKEHHFEAIALVEKALQTTYG
TNAPRMTSAALRWMYHHSQLQGTRGDAVILGMSSLEQLEQNLAATEEGPL
EPAVVEAFDQAWNMVAHECPNYFR
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 D 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 R18 D40 Y45 Q165 Y193 N194 P195 L196 G198 G199 T202 K204 R218 I282 G284 M285 S286 Q290 Q293 N294
Binding residue
(residue number reindexed from 1)		G8 T9 M10 R15 D37 Y42 Q162 Y190 N191 P192 L193 G195 G196 T199 K201 R215 I279 G281 M282 S283 Q287 Q290 N291
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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