Structure of PDB 2b9x Chain A Binding Site BS01

Receptor Information
>2b9x Chain A (length=423) Species: 1747 (Cutibacterium acnes) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SISKDSRIAIIGAGPAGLAAGMYLEQAGFHDYTILERTDHVGGKCHSPNY
HGRRYEMGAIMGVPSYDTIQEIMDRTGDKVDGPKLRREFLHEDGEIYVPE
KDPVRGPQVMAAVQKLGQLLATKYQGYDANGHYNKVHEDLMLPFDEFLAL
NGCEAARDLWINPFTAFGYGHFDNVPAAYVLKYLDFVTMMSFAKGDLWTW
ADGTQAMFEHLNATLEHPAERNVDITRITREDGKVHIHTTDWDRESDVLV
LTVPLEKFLDYSDADDDEREYFSKIIHQQYMVDACLVKEYPTISGYVPDN
MRPERLGHVMVYYHRWADDPHQIITTYLLRNHPDYADKTQEECRQMVLDD
METFGHPVEKIIEEQTWYYFPHVSSEDYKAGWYEKVEGMQGRRNTFYAGE
IMSFGNFDEVCHYSKDLVTRFFV
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 chain2b9x Chain A Residue 500 [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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PDB2b9x Structure and mechanism of the Propionibacterium acnes polyunsaturated fatty acid isomerase
Resolution2.22 Å
Binding residue
(original residue number in PDB)		G15 P16 A17 E37 R38 G44 K45 G59 A60 M62 Y67 V254 W368 Y370 E401 G406 N407 F408 V411
Binding residue
(residue number reindexed from 1)		G14 P15 A16 E36 R37 G43 K44 G58 A59 M61 Y66 V253 W367 Y369 E400 G405 N406 F407 V410
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) M62
Catalytic site (residue number reindexed from 1) M61
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity

View graph for
Molecular Function
External links
PDB RCSB:2b9x, PDBe:2b9x, PDBj:2b9x
PDBsum2b9x
PubMed16477020
UniProtQ6A8X5

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