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Receptor Information

>1ykf Chain A (length=352) Species: 29323 (Thermoanaerobacter brockii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

MKGFAMLSIGKVGWIEKEKPAPGPFDAIVRPLAVAPCTSDIHTVFEGAIG
ERHNMILGHEAVGEVVEVGSEVKDFKPGDRVVVPAITPDWRTSEVQRGYH
QHSGGMLAGWKFSNVKDGVFGEFFHVNDADMNLAHLPKEIPLEAAVMIPD
MMTTGFHGAELADIELGATVAVLGIGPVGLMAVAGAKLRGAGRIIAVGSR
PVCVDAAKYYGATDIVNYKDGPIESQIMNLTEGKGVDAAIIAGGNADIMA
TAVKIVKPGGTIANVNYFGEGEVLPVPRLEWGCGMAHKTIKGGLCPGGRL
RMERLIDLVFYKRVDPSKLVTHVFRGFDNIEKAFMLMKDKPKDLIKPVVI
LA

Ligand ID

NAP

InChI

InChI=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

InChIKey

XJLXINKUBYWONI-NNYOXOHSSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(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 3.341	NC(=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 3.341	NC(=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 1.5.0	c1cc(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

Formula

C21 H28 N7 O17 P3

Name

NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE

PDB chain

1ykf Chain A Residue 353 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	1ykf NADP-dependent bacterial alcohol dehydrogenases: crystal structure, cofactor-binding and cofactor specificity of the ADHs of Clostridium beijerinckii and Thermoanaerobacter brockii.
Resolution	2.5 Å
Binding residue (original residue number in PDB)	S39 D150 T154 G174 I175 G176 P177 V178 S199 R200 Y218 I223 N266 Y267
Binding residue (residue number reindexed from 1)	S39 D150 T154 G174 I175 G176 P177 V178 S199 R200 Y218 I223 N266 Y267
Annotation score	4

Catalytic site (original residue number in PDB)	C37 T38 S39 H42 H59 E60 D89 T92 V95 S103 D150 T154 K346
Catalytic site (residue number reindexed from 1)	C37 T38 S39 H42 H59 E60 D89 T92 V95 S103 D150 T154 K346
Enzyme Commision number	1.1.1.80: isopropanol dehydrogenase (NADP(+)).

	Molecular Function
GO:0008270	zinc ion binding
GO:0016491	oxidoreductase activity
GO:0046872	metal ion binding
GO:0050009	isopropanol dehydrogenase (NADP+) activity

PDB	RCSB:1ykf, PDBe:1ykf, PDBj:1ykf
PDBsum	1ykf
PubMed	9836873
UniProt	P14941\|ADH_THEBR NADP-dependent isopropanol dehydrogenase (Gene Name=adh)

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Structure of PDB 1ykf Chain A Binding Site BS02