Structure of PDB 6yq3 Chain AAA Binding Site BS01
Receptor Information
>6yq3 Chain AAA (length=252) Species:
2093747
(Streptomyces sp. QL37) [
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SRLTGKNALVTGSSRGIGRATAVRLAREGALVAVHYASNEAAADETVAQI
EREGGRAFPVRAELGVAGDVHELFLGLEQGLKERTGETTLDILVNNAAVT
DGILPEDVTAEQLDRYYAVNAKAPFLLVQRAVRNMPDGGRIINISSGLTR
CAVPEQVAYSMTKGALEQITLHMAKHLAPRGITVNSVAPGITDNGGAVFD
IPEIVEQMAQSSAFKRVGEAGDVADVVTFIATDESRWITGAFIDASGGTL
LG
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
6yq3 Chain AAA Residue 301 [
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Receptor-Ligand Complex Structure
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PDB
6yq3
Functional and Structural Insights into a Novel Promiscuous Ketoreductase of the Lugdunomycin Biosynthetic Pathway.
Resolution
1.57 Å
Binding residue
(original residue number in PDB)
G13 S15 R16 G17 I18 H36 A38 S39 N40 L65 N97 A98 A99 V122 I147 Y162 K166 P192 G193 I194 T195 N197
Binding residue
(residue number reindexed from 1)
G12 S14 R15 G16 I17 H35 A37 S38 N39 L64 N96 A97 A98 V119 I144 Y159 K163 P189 G190 I191 T192 N194
Annotation score
4
Enzymatic activity
Catalytic site (original residue number in PDB)
G17 S149 Y162
Catalytic site (residue number reindexed from 1)
G16 S146 Y159
Enzyme Commision number
?
Gene Ontology
Molecular Function
GO:0016491
oxidoreductase activity
View graph for
Molecular Function
External links
PDB
RCSB:6yq3
,
PDBe:6yq3
,
PDBj:6yq3
PDBsum
6yq3
PubMed
32840360
UniProt
A0A2S6PN47
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