Structure of PDB 2oal Chain B Binding Site BS01

Receptor Information
>2oal Chain B (length=528) Species: 68170 (Lentzea aerocolonigenes) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGKIDKILIVGGGTAGWMAASYLGKALQGTADITLLQAPDIPTLGVGEAT
IPNLQTAFFDFLGIPEDEWMRECNASYKVAIKFINWRTAGEGTSEARELD
GGPDHFYHSFGLLKYHEQIPLSHYWFDRSYRGKTVEPFDYACYKEPVILD
ANRSPRRLDGSKVTNYAWHFDAHLVADFLRRFATEKLGVRHVEDRVEHVQ
RDANGNIESVRTATGRVFDADLFVDCSGFRGLLINKAMEEPFLDMSDHLL
NDSAVATQVPHDDDANGVEPFTSAIAMKSGWTWKIPMLGRFGTGYVYSSR
FATEDEAVREFCEMWHLDPETQPLNRIRFRVGRNRRAWVGNCVSIGTSSC
FVEPLESTGIYFVYAALYQLVKHFPDKSLNPVLTARFNREIETMFDDTRD
FIQAHFYFSPRTDTPFWRANKELRLADGMQEKIDMYRAGMAINAPASDDA
QLYYGNFEEEFRNFWNNSNYYCVLAGLGLVPDAPSPRLAHMPQATESVDE
VFGAVKDRQRNLLETLPSLHEFLRQQHG
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 chain2oal Chain B 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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PDB2oal Chlorination by a long-lived intermediate in the mechanism of flavin-dependent halogenases
Resolution2.1 Å
Binding residue
(original residue number in PDB)		G12 G13 G14 T15 A16 Q38 A39 E49 A50 V197 C227 S228 W284 T348 F352 P355 G360 I361
Binding residue
(residue number reindexed from 1)		G11 G12 G13 T14 A15 Q37 A38 E48 A49 V196 C226 S227 W283 T347 F351 P354 G359 I360
Annotation score3
Enzymatic activity
Enzyme Commision number 1.14.19.9: tryptophan 7-halogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003824 catalytic activity
GO:0004497 monooxygenase activity
GO:0016491 oxidoreductase activity

View graph for
Molecular Function
External links
PDB RCSB:2oal, PDBe:2oal, PDBj:2oal
PDBsum2oal
PubMed17260957
UniProtQ8KHZ8|TRP7H_LENAE Tryptophan 7-halogenase RebH (Gene Name=rebH)

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