Structure of PDB 4k2x Chain A Binding Site BS01

Receptor Information
>4k2x Chain A (length=488) Species: 1265868 (Streptomyces rimosus subsp. rimosus ATCC 10970) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRYDVVIAGAGPTGLMLACELRLAGARTLVLERLAEPVDFSKALGVHART
VELLDMRGLGEGFQAEAPKLRGGNFASLGVPLDFSSFDTRHPYALFVPQV
RTEELLTGRALELGAELRRGHAVTALEQDADGVTVSVTGPEGPYEVECAY
LVGCDGGGSTVRKLLGIDFPGQDPHMFAVIADARFREELPHGPYGVMRHD
LRAWFAAFPLEPDVYRATVAFFDAPVTEEDVRAALTEVAGSDFGMHDVRW
LSRLTDTSRQAERYRDGRVLLAGDACHIHLPAGGQGLNLGFQDAVNLGWK
LGATIAGTAPPELLDTYEAERRPIAAGVLRNTRAQAVLIDPDPRYEGLRE
LMIELLHVPETNRYLAGLISALDVRYPMAGEHPLLGRRVPDLPLVTEDGT
RQLSTYFHAARGVLLTLGCDQPLADEAAAWKDRVDLVAAEGVADPGSAVD
GLTALLVRPDGYICWTAAPETGTDGLTDALRTWFGPPA
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 chain4k2x Chain A 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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PDB4k2x Uncovering the Enzymes that Catalyze the Final Steps in Oxytetracycline Biosynthesis.
Resolution2.55 Å
Binding residue
(original residue number in PDB)		G9 G11 P12 T13 L31 E32 R33 L34 K42 A43 Q99 V123 D155 G156 T160 G287 D288 P295 G298 Q299 G300 L301 N302
Binding residue
(residue number reindexed from 1)		G9 G11 P12 T13 L31 E32 R33 L34 K42 A43 Q99 V123 D155 G156 T160 G273 D274 P281 G284 Q285 G286 L287 N288
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) L44 L217 T225 P295
Catalytic site (residue number reindexed from 1) L44 L210 T218 P281
Enzyme Commision number 1.14.13.234: 12-dehydrotetracycline 5-monooxygenase.
1.14.13.38: anhydrotetracycline 6-monooxygenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004497 monooxygenase activity
GO:0016491 oxidoreductase activity
GO:0016709 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, NAD(P)H as one donor, and incorporation of one atom of oxygen
GO:0047670 anhydrotetracycline monooxygenase 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:4k2x, PDBe:4k2x, PDBj:4k2x
PDBsum4k2x
PubMed23621493
UniProtL8EUQ6|OXYS_STRR1 12-dehydrotetracycline 5-monooxygenase/anhydrotetracycline 6-monooxygenase (Gene Name=oxyS)

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