Structure of PDB 6yq3 Chain AAA Binding Site BS01

Receptor Information
>6yq3 Chain AAA (length=252) Species: 2093747 (Streptomyces sp. QL37) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRLTGKNALVTGSSRGIGRATAVRLAREGALVAVHYASNEAAADETVAQI
EREGGRAFPVRAELGVAGDVHELFLGLEQGLKERTGETTLDILVNNAAVT
DGILPEDVTAEQLDRYYAVNAKAPFLLVQRAVRNMPDGGRIINISSGLTR
CAVPEQVAYSMTKGALEQITLHMAKHLAPRGITVNSVAPGITDNGGAVFD
IPEIVEQMAQSSAFKRVGEAGDVADVVTFIATDESRWITGAFIDASGGTL
LG
Ligand information
Ligand IDNAP
InChIInChI=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
InChIKeyXJLXINKUBYWONI-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(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 3.341NC(=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 3.341NC(=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 1.5.0c1cc(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
FormulaC21 H28 N7 O17 P3
NameNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE
ChEMBLCHEMBL295069
DrugBankDB03461
ZINC
PDB chain6yq3 Chain AAA Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6yq3 Functional and Structural Insights into a Novel Promiscuous Ketoreductase of the Lugdunomycin Biosynthetic Pathway.
Resolution1.57 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 score4
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
PDBsum6yq3
PubMed32840360
UniProtA0A2S6PN47

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