Structure of PDB 3rcb Chain A Binding Site BS01
Receptor Information
>3rcb Chain A (length=314) Species:
46161
(Actinomadura kijaniata) [
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NPIRVGVIGCADIAWRRALPALEAEPLTEVTAIASRRWDRAKRFTERFGG
EPVEGYPALLERDDVDAVYVPLPAVLHAEWIDRALRAGKHVLAEEPLTTD
RPQAERLFAVARERGLLLMENFMFLHHPQHRQVADMLDEGVIGEIRSFAA
SFTIPPVGGGALLDIGVYPIRAAGLFLGADLEFVGAVLRHERDRDVVVGG
NALLTTRQGVTAQLTFGMEHAYTNNYEFRGSTGRLWMNRVFTPPATYQPV
VHIERQDHAEQFVLPAHDQFAKSIRAFAQAVLSGEHPREWSEDSLRQASL
VDAVRTGARDIYFP
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
3rcb Chain A Residue 333 [
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Receptor-Ligand Complex Structure
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PDB
3rcb
Combined Structural and Functional Investigation of a C-3''-Ketoreductase Involved in the Biosynthesis of dTDP-l-Digitoxose.
Resolution
2.49 Å
Binding residue
(original residue number in PDB)
G16 C17 A18 D19 I20 S42 R43 Y63 P78 L79 P80 L83 H84 E102 V175 D182 Y186
Binding residue
(residue number reindexed from 1)
G9 C10 A11 D12 I13 S35 R36 Y56 P71 L72 P73 L76 H77 E95 V157 D164 Y168
Annotation score
4
Enzymatic activity
Catalytic site (original residue number in PDB)
E102 Y186
Catalytic site (residue number reindexed from 1)
E95 Y168
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:3rcb
,
PDBe:3rcb
,
PDBj:3rcb
PDBsum
3rcb
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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