Structure of PDB 3rc7 Chain A Binding Site BS01
Receptor Information
>3rc7 Chain A (length=325) Species:
46161
(Actinomadura kijaniata) [
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NPIRVGVIGCADIAWRRALPALEAEPLTEVTAIASRRWDRAKRFTERFGG
EPVEGYPALLERDDVDAVYVPLPAVLHAEWIDRALRAGKHVLAEKPLTTD
RPQAERLFAVARERGLLLMENFMFLHHPQHRQVADMLDEGVIGEIRSFAA
SFTIPPKPQGDIRYQADVGGGALLDIGVFPIRAAGLFLGADLEFVGAVLR
HERDRDVVVGGNALLTTRQGVTAQLTFGMEHAYTNNYEFRGSTGRLWMNR
VFTPPATYQPVVHIERQDHAEQFVLPAHDQFAKSIRAFAQAVLSGEHPRE
WSEDSLRQASLVDAVRTGARDIYFP
Ligand information
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
ChEMBL
CHEMBL295069
DrugBank
DB03461
ZINC
PDB chain
3rc7 Chain A Residue 333 [
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Receptor-Ligand Complex Structure
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PDB
3rc7
Combined Structural and Functional Investigation of a C-3''-Ketoreductase Involved in the Biosynthesis of dTDP-l-Digitoxose.
Resolution
2.0 Å
Binding residue
(original residue number in PDB)
G16 C17 A18 D19 I20 S42 R43 Y63 P78 L79 P80 H84 E101 K102 I169 R170 V175 D182
Binding residue
(residue number reindexed from 1)
G9 C10 A11 D12 I13 S35 R36 Y56 P71 L72 P73 H77 E94 K95 I162 R163 V168 D175
Annotation score
4
Enzymatic activity
Catalytic site (original residue number in PDB)
K102 F186
Catalytic site (residue number reindexed from 1)
K95 F179
Enzyme Commision number
1.1.1.384
: dTDP-3,4-didehydro-2,6-dideoxy-alpha-D-glucose 3-reductase.
Gene Ontology
Molecular Function
GO:0000166
nucleotide binding
GO:0016491
oxidoreductase activity
Biological Process
GO:0017000
antibiotic biosynthetic process
View graph for
Molecular Function
View graph for
Biological Process
External links
PDB
RCSB:3rc7
,
PDBe:3rc7
,
PDBj:3rc7
PDBsum
3rc7
PubMed
21598943
UniProt
B3TMR8
|KIJDR_ACTKI dTDP-3,4-didehydro-2,6-dideoxy-alpha-D-glucose 3-reductase (Gene Name=KijD10)
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