Structure of PDB 8ct0 Chain D Binding Site BS01

Receptor Information
>8ct0 Chain D (length=172) Species: 1894 (Kitasatospora aureofaciens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PLSLPLDLAPGLVDGDTFLSIMGALPTGVTVVTTLGPDGEPYGLTCSAAC
SVSKAPPLLLVCINRDSRVLKALLERGEFAVNVLRGGGESTSARFAAPVD
DRFRDVRWEPGSAGGVPVMSADVVAHAECRVAAALDAGDHTIVIGAVVAG
GPRPEVPSPLMYWRRSYARWPV
Ligand information
Ligand IDFAD
InChIInChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKeyVWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C
ACDLabs 10.04O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
FormulaC27 H33 N9 O15 P2
NameFLAVIN-ADENINE DINUCLEOTIDE
ChEMBLCHEMBL1232653
DrugBankDB03147
ZINCZINC000008215434
PDB chain8ct0 Chain D Residue 201 [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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PDB8ct0 Crystal structures and complex formation of halogenase CtcP and FAD reductase CtcQ from the chlortetracycline biosynthetic pathway
Resolution2.45 Å
Binding residue
(original residue number in PDB)		L48 T49 C50 S51 A52 C66 I67 N68 S71 R72 V73 A100 P102 D104 R106
Binding residue
(residue number reindexed from 1)		L44 T45 C46 S47 A48 C62 I63 N64 S67 R68 V69 A96 P98 D100 R102
Annotation score2
Enzymatic activity
Enzyme Commision number 1.5.1.36: flavin reductase (NADH).
Gene Ontology
Molecular Function
GO:0010181 FMN binding
GO:0016491 oxidoreductase activity
GO:0016646 oxidoreductase activity, acting on the CH-NH group of donors, NAD or NADP as acceptor
GO:0036382 flavin reductase (NADH) activity
GO:0042602 riboflavin reductase (NADPH) activity

View graph for
Molecular Function
External links
PDB RCSB:8ct0, PDBe:8ct0, PDBj:8ct0
PDBsum8ct0
PubMed
UniProtS4S3E3|CTCQ_KITAU Flavin reductase (NADH) (Gene Name=ctcQ)

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