Structure of PDB 6p00 Chain B Binding Site BS01

Receptor Information
>6p00 Chain B (length=519) Species: 68170 (Lentzea aerocolonigenes) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSGKIDKILIVGGGTAGWMAASYLGKALQGTADITLLQAPDIPTLGVGEA
TMPNLQTAFFDFLGIPEDEWMRECNASYKVAIKFINWRTAGEGTSEAREL
DGGPDHFYHPFGLLKYHEQIPLSHYWFDRLYRGKTVEPFDYACYKEPVIL
DANRSPRRLDGSKVTSYAWHFDAHLVADFLRRFATEKLGVRHVEDRVEHV
QRDANGNIESVRTATGRVFDADLFVDCSGFRGLLINKAMEEPFLDMSDHL
LNDSAVATQVPHDDDANGVEPFTSAIAMKSGWTWKIPMLGRFGTGYVYSS
RFATEDEAVREFCEMWHLDPETQPLNRIRFRVGRNRRAWVGNCVSIGTSS
CFVEPLESTGIYFVYAALYQLVKHFPDKSFNPVLTARFNREIETMFDDTR
DFIQAHFYFSPRTDTPFWRANKELRLADGMQEKIDMYRAGMAINAPNFEE
EFRNLWNNSSYYCVLAGLGLVPDAPSPRLAHMPRATESVDEVFGAVKDQQ
RNLLETLPSLHEFLRQQHG
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 chain6p00 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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PDB6p00 Structural and Computational Analysis of Laboratory-Evolved Halogenases Reveals Molecular Details of Site-Selectivity
Resolution2.249 Å
Binding residue
(original residue number in PDB)		G12 G13 A16 A39 E49 A50 V197 S228 R231 L233 W284 T348 F352 P355 G360 I361
Binding residue
(residue number reindexed from 1)		G12 G13 A16 A39 E49 A50 V197 S228 R231 L233 W284 T348 F352 P355 G360 I361
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:6p00, PDBe:6p00, PDBj:6p00
PDBsum6p00
PubMed
UniProtQ8KHZ8|TRP7H_LENAE Tryptophan 7-halogenase RebH (Gene Name=rebH)

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