Structure of PDB 2oa1 Chain B Binding Site BS02

Receptor Information
>2oa1 Chain B (length=527) 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
VFGAVKDRQRNLLETLPSLHEFLRQQH
Ligand information
Ligand IDADN
InChIInChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
InChIKeyOIRDTQYFTABQOQ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O
ACDLabs 10.04n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CO)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)O)O)N
FormulaC10 H13 N5 O4
NameADENOSINE
ChEMBLCHEMBL477
DrugBankDB00640
ZINCZINC000002169830
PDB chain2oa1 Chain B Residue 2005 [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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PDB2oa1 The structure of flavin-dependent tryptophan 7-halogenase RebH.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		G12 G13 A39 D41 R196 V197 S228 R231 L233
Binding residue
(residue number reindexed from 1)		G11 G12 A38 D40 R195 V196 S227 R230 L232
Annotation score1
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:2oa1, PDBe:2oa1, PDBj:2oa1
PDBsum2oa1
PubMed17876823
UniProtQ8KHZ8|TRP7H_LENAE Tryptophan 7-halogenase RebH (Gene Name=rebH)

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