Structure of PDB 1w4z Chain A Binding Site BS01

Receptor Information
>1w4z Chain A (length=259) Species: 1902 (Streptomyces coelicolor) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TQDSEVALVTGATSGIGLEIARRLGKEGLRVFVCARGEEGLRTTLKELRE
AGVEADGRTCDVRSVPEIEALVAAVVERYGPVDVLVNNAGRPGGGATAEL
ADELWLDVVETNLTGVFRVTKQVLKAGGMLERGTGRIVNIASTGGKQGVV
HAAPYSASKHGVVGFTKALGLELARTGITVNAVCPGFVETPMAASVREHY
SDIWEVSTEEAFDRITARVPIGRYVQPSEVAEMVAYLIGPGAAAVTAQAL
NVCGGLGNY
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 chain1w4z Chain A Residue 1262 [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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PDB1w4z The Crystal Structure of the Actiii Actinorhodin Polyketide Reductase; Proposed Mechanism for Acp and Polyketide Binding
Resolution2.5 Å
Binding residue
(original residue number in PDB)		G13 T15 S16 G17 I18 R38 G39 D63 V64 N90 G92 S144 Y157 K161 P187 G188 V190 T192
Binding residue
(residue number reindexed from 1)		G11 T13 S14 G15 I16 R36 G37 D61 V62 N88 G90 S142 Y155 K159 P185 G186 V188 T190
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) G17 N114 S144 Y157 K161 Y202
Catalytic site (residue number reindexed from 1) G15 N112 S142 Y155 K159 Y200
Enzyme Commision number 1.3.1.-
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
Biological Process
GO:0008202 steroid metabolic process
GO:0017000 antibiotic biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:1w4z, PDBe:1w4z, PDBj:1w4z
PDBsum1w4z
PubMed15458634
UniProtP16544|ACT3_STRCO Putative ketoacyl reductase (Gene Name=actIII)

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