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Structure of PDB 1cyd Chain A Binding Site BS01

Receptor Information

>1cyd Chain A (length=242) Species: 10090 (Mus musculus)

LNFSGLRALVTGAGKGIGRDTVKALHASGAKVVAVTRTNSDLVSLAKECP
GIEPVCVDLGDWDATEKALGGIGPVDLLVNNAALVIMQPFLEVTKEAFDR
SFSVNLRSVFQVSQMVARDMINRGVPGSIVNVSSMVAHVTFPNLITYSST
KGAMTMLTKAMAMELGPHKIRVNSVNPTVVLTDMGKKVSADPEFARKLKE
RHPLRKFAEVEDVVNSILFLLSDRSASTSGGGILVDAGYLAS

Ligand information

• Ligand ID: NDP
• InChI: InChI=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
• InChIKey: ACFIXJIJDZMPPO-NNYOXOHSSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1nc(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 3.341: NC(=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 3.341: NC(=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 1.5.0: c1nc(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
• Formula: C21 H30 N7 O17 P3
• Name: NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
• ChEMBL: CHEMBL407009
• DrugBank: DB02338
• ZINC: ZINC000008215411
• PDB chain: 1cyd Chain A Residue 245

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1cyd Crystal structure of the ternary complex of mouse lung carbonyl reductase at 1.8 A resolution: the structural origin of coenzyme specificity in the short-chain dehydrogenase/reductase family.
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): G14 G16 K17 I19 R39 T40 D60 L61 N83 A85 V106 V134 S136 Y149 K153 P179 T180 V181 V182 T184 M186 G187
• Binding residue (residue number reindexed from 1): G12 G14 K15 I17 R37 T38 D58 L59 N81 A83 V104 V132 S134 Y147 K151 P177 T178 V179 V180 T182 M184 G185
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): G18 S136 L146 Y149 K153
• Catalytic site (residue number reindexed from 1): G16 S134 L144 Y147 K151
• Enzyme Commision number: 1.1.1.184: carbonyl reductase (NADPH).

Gene Ontology

Molecular Function

• GO:0004090 carbonyl reductase (NADPH) activity
• GO:0005515 protein binding
• GO:0016491 oxidoreductase activity
• GO:0042802 identical protein binding

Biological Process

• GO:0006116 NADH oxidation
• GO:0044281 small molecule metabolic process

Cellular Component

• GO:0005739 mitochondrion
• GO:0005759 mitochondrial matrix

External links

• PDB: RCSB:1cyd, PDBe:1cyd, PDBj:1cyd
• PDBsum: 1cyd
• PubMed: 8805511
• UniProt: P08074|CBR2_MOUSE Carbonyl reductase [NADPH] 2 (Gene Name=Cbr2)

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