Structure of PDB 5ktk Chain A Binding Site BS01

Receptor Information

>5ktk Chain A (length=452) Species: 224308 (Bacillus subtilis subsp. subtilis str. 168)

DRAACFLTKQWSLSPIGSAVPGTRTVAILCCQETADLAAEVSSYFPNHLL
IDVSRQSDIDWKEFDGLVDVIGCGWDDEGRLDWIEWVQRLVEFGHKEGLR
LLCVTKGLESFQNTSVRMAGASRAGLYRMLQCEYSHLISRHMDAEEVTDH
RRLAKLIADEFYSDSYDAEVCYRDGLRYQAFLKAHPETGQSAVFPKDHVL
LITGGTRGIGLLCARHFAECYGVKKLVLTGREQLPPREEWARFKTSNTSL
AEKIQAVRELEAKGVQVEMLSLTLSDDAQVEQTLQHIKRTLGPIGGVIHC
AGLTDMDTLAFIRKTSDDIQRVLEPKVSGLTTLYRHVCNEPLQFFVLFSS
VSAIIPELSAGQADYAMANSYMDYFAEAHQKHAPIISVQWPNWKETGMGE
VTNQAYRDSGLLSITNSEGLRFLDQIVSKKFGPVVLPAMANQTNWEPELL
MK

Ligand information

• Ligand ID: NDP
• InChI: InChI=1S/C21H30N7O17P3/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/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
• InChIKey: ACFIXJIJDZMPPO-NNYOXOHSSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
  CACTVS 3.341: NC(=O)C1=CN(C=CC1)[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)C1=CN(C=CC1)[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: c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
• Formula: C21 H30 N7 O17 P3
• Name: NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
• ChEMBL: CHEMBL407009
• DrugBank: DB02338
• ZINC: ZINC000008215411
• PDB chain: 5ktk Chain A Residue 601

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5ktk Ketoreductase from module 3 of the bacillaene synthase from Bacillus subtilis 168
• Resolution: 1.98 Å
• Binding residue (original residue number in PDB): G225 R228 G229 I230 G251 R252 K274 C321 A322 G323 L324 P346 K347 S370 Y386 W411 N413 G418 M419
• Binding residue (residue number reindexed from 1): G204 R207 G208 I209 G230 R231 K253 C300 A301 G302 L303 P325 K326 S349 Y365 W390 N392 G397 M398
• Annotation score: 4

External links

• PDB: RCSB:5ktk, PDBe:5ktk, PDBj:5ktk
• PDBsum: 5ktk
• UniProt: P40806|PKSJ_BACSU Polyketide synthase PksJ (Gene Name=pksJ)