Structure of PDB 6p2v Chain B Binding Site BS01

Receptor Information
>6p2v Chain B (length=521) Species: 68170 (Lentzea aerocolonigenes) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GKIDKILIVGGGTAGWMAASYLGKALQGTADITLLQAPDIPTLGVGEATH
PNLQTAFFDFLGIPEDEWMRECNASYKVAIKFINWRTAGEGTSEARELDG
GPDHFYHSFGLLKYHEQIPLSHYWFDRSYRGKTVEPFDYACYKEPVILDA
NRSPRRLDGSKVTNYAWHFDAHLVADFLRRFATEKLGVRHVEDRVEHVQR
DANGNIESVRTATGRVFDADLFVDCSGFRGLLINKAMEEPFLDMSDHLLN
DSAVATQVPHDDDANGVEPFTSAIAMKSGWTWKIPMLGRFGTGYVYSSRF
ATEDEAVREFCEMWHLDPETQPLNRIRFRVGRNRRAWVGNCVSIGTSSCF
VEPLESTGIYFVYAALYQLVKHFPDKSFNPVLTARFNREIETMFDDTRDF
IQAHFYFSPRTDTPFWRANKELRLADGMQEKIDMYRAGMAINAPASDDGN
FEEEFRNCWNNSSYYCVLAGLGLVPDAPSPRLAHMPRATESVDEVFGAVK
DQQRNLLETLPSLHEFLRQQH
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 chain6p2v 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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PDB6p2v Structural and Computational Analysis of Laboratory-Evolved Halogenases Reveals Molecular Details of Site-Selectivity
Resolution2.553 Å
Binding residue
(original residue number in PDB)		G12 G13 A16 A39 D41 G48 E49 R196 V197 L233 T348 P355 S358 G360
Binding residue
(residue number reindexed from 1)		G10 G11 A14 A37 D39 G46 E47 R194 V195 L231 T346 P353 S356 G358
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:6p2v, PDBe:6p2v, PDBj:6p2v
PDBsum6p2v
PubMed
UniProtQ8KHZ8|TRP7H_LENAE Tryptophan 7-halogenase RebH (Gene Name=rebH)

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