Structure of PDB 6k8w Chain A Binding Site BS01

Receptor Information
>6k8w Chain A (length=545) Species: 1300349 (Erythrobacter dokdonensis DSW-74) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PGRLAGKIAVVTGAAGNLGGHIVTHYLAEGATVVMTGRTPDRTKAAADAL
LKSTGADPSRLATVALDGGDIASVRAAIAEVVQKFGRIDILVNNAGSAGP
KQPIENLPLSPEELAALQKTGSTDSETVADALRNIFGVAWNVARVAAPHI
PEGGSIINVSTIFSRTPYYARAAYVVPKAAMNAWSRELSLELGPKGIRVN
LVYPGPIESERIRSVFAAMDAARGDEAGTTATQFFDMMSLERATGGNEKA
KTFPTPEDIATTCVFLGSDESAAYNGHDFEVTHGMSVRKEQRSTYLARPT
MRSMDGTGLAVLIAAGDDWEEALEIAQVQLACGAQVVLGLPRAADVAIAE
KRCKALGLTEGLSIIRFSRKDPAAMEAALEEYTRGGTPISGALFMPALGA
GELSGAVTEAEDNAVEALMDAELAGNMALARTMSRYWKRHDNLLQPPRFV
FVSHASDGKGDIYGHILRAATEQLIRIWRDESEIDTAHGRRRQAEWGNQI
VRFTNTEAENIRFTAGHAARILLKESKLGEITLYVPANIGEATGA
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 chain6k8w Chain A Residue 1301 [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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PDB6k8w Structural insight into bi-functional malonyl-CoA reductase.
Resolution3.17 Å
Binding residue
(original residue number in PDB)		G30 G33 N34 L35 G54 R55 R59 N111 G113 N151 V155 T178 Y191 K195 I224
Binding residue
(residue number reindexed from 1)		G13 G16 N17 L18 G37 R38 R42 N94 G96 N134 V138 T161 Y174 K178 I207
Annotation score4
Enzymatic activity
Enzyme Commision number ?
External links