Structure of PDB 7v0b Chain D Binding Site BS01

Receptor Information
>7v0b Chain D (length=527) Species: 1894 (Kitasatospora aureofaciens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PYDVVIIGSGLSGTMLGSILAKHGFRIMLLDGAHHPRFAVGESTIGQTLV
VLRLISDRYGVPEIANLASFQDVLANVSSSHGQKSNFGFMFHRDGEEPDP
NETSQFRIPSIVGNAAHFFRQDTDSYMFHAAVRYGCDARQYYRVENIEFD
DGGVTVSGADGSTVRARYLVDASGFRSPLARQLGLREEPSRLKHHARSIF
THMVGVDAIDDHVDTPAELRPPVPWNDGTMHHIFERGWMWIIPFNNHPGA
TNPLCSVGIQLDERRYPARPDLTPEEEFWSHVDRFPAVQRQLKGARSVRE
WVRTDRMQYSSSRTVGERWCLMSHAAGFIDPLFSRGLSNTCEIINALSWR
LMAALREDDFAVERFAYVEELEQGLLDWNDKLVNNSFISFSHYPLWNSVF
RIWASASVIGGKRILNALTRTKETGDDSHCQALDDNPYPGLWCPLDFYKE
AFDELTELCEAVDAGHTTAEEAARVLEQRVRESDWMLPALGFNDPDTHHI
NPTADKMIRIAEWATGHHRPEIRELLA
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 chain7v0b Chain D Residue 601 [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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PDB7v0b Crystal structures and complex formation of halogenase CtcP and FAD reductase CtcQ from the chlortetracycline biosynthetic pathway
Resolution2.15 Å
Binding residue
(original residue number in PDB)		G24 S26 D45 G46 R51 V54 G55 S57 R134 S187 F214 M321 H338 F342 P345 S348 G350 L351
Binding residue
(residue number reindexed from 1)		G10 S12 D31 G32 R37 V40 G41 S43 R120 S173 F200 M307 H324 F328 P331 S334 G336 L337
Annotation score3
Enzymatic activity
Enzyme Commision number 1.14.19.49: tetracycline 7-halogenase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0071949 FAD binding
Biological Process
GO:0017000 antibiotic biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7v0b, PDBe:7v0b, PDBj:7v0b
PDBsum7v0b
PubMed
UniProtA0A1E7MYN1|CTCP_KITAU Tetracycline 7-halogenase (Gene Name=ctcP)

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