Structure of PDB 6k8u Chain A Binding Site BS01

Receptor Information
>6k8u Chain A (length=662) Species: 1300349 (Erythrobacter dokdonensis DSW-74) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FSENITGLHLGKVALITGGSAGIGGQVARLLALAGGKVMMVARRESELAV
ARARIVSELEDIGFAGVERRVQTLANVDVSNFESLKGAVDATLKAFGRID
YLINNAGVAGAEDMVVDMGVDAWDYTLDANLVSNYFLMHHVAPLMKAQGS
GYILNVSSYFGGEKYLAVAYPNRADYAVSKAGQRAMVESMARYLGPEVQF
NAIAPGPVDGDRLSGTGGKPGLFERRGKLILENKRLNAVHAAAIKAIRRG
VRVEAVLARLARNDTVKMSHDTNNPRELRELALACAREGDGTCTWDQYLL
TPQIAAALVSRLRQAGLFLDAPEWSERPVTEDGDWLLRVPPEDAPFLPAD
KIAAEAKKVGGGVLSKLYLGKMPTEHDVAQATVFFLADRAVSGETFMPSG
GLSVERSTTERELFGSPKQERLDQMRGKTVWIIGEHLVDYLAETARAFIE
DCHAANVVLITRTAEGFDAVEAQLDEDVAQSLTSLVVSSDIEAAMDEALS
QWGRPTTILSTPFTALPGKLFEAQDPLTPDEFREVVADNLTHHFRVSRRA
SLYDDCQLVLTSPDVAMGDKSPAFALANFIKTTLHAFTATLAVENERLVH
DVPVNQINLTRRVQSEEPRDLDEHLEEVRRFARAVLLVGAPLPDAEDSRY
RARIYRGMSMTV
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 chain6k8u 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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PDB6k8u Structural insight into bi-functional malonyl-CoA reductase.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		G586 S588 G590 I591 R611 R612 D646 V647 N673 V724 K748 G774 R780
Binding residue
(residue number reindexed from 1)		G18 S20 G22 I23 R43 R44 D78 V79 N105 V156 K180 G206 R212
Annotation score4
Enzymatic activity
Enzyme Commision number ?
External links