Structure of PDB 4uir Chain A Binding Site BS01

Receptor Information
>4uir Chain A (length=641) Species: 238 (Elizabethkingia meningoseptica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NPITSKFDKVLNASSEYGHVNHEPDSSKEQQRNTPQKSMPFSDQIGNYQR
NKGIPVQSYDNSKIYIIGSGIAGMSAAYYFIRDGHVPAKNITFLEQLHID
GGSLDGAGNPTDGYIIRGGREMDMTYENLWDMFQDIPALEMPAPYSVLDE
YRLINDNDSNYSKARLINNKGEIKDFSKFGLNKMDQLAIIRLLLKNKEEL
DDLTIEDYFSESFLKSNFWTFWRTMFAFENWHSLLELKLYMHRFLHAIDG
LNDLSSLVFPKYNQYDTFVTPLRKFLQEKGVNIHLNTLVKDLDIHINTEG
KVVEGIITEQDGKEVKIPVGKNDYVIVTTGSMTEDTFYGNNKTAPIIGID
NSTSGQSAGWKLWKNLAAKSEIFGKPEKFCSNIEKSAWESATLTCKPSAL
IDKLKEYSVNDPYSGKTVTGGIITITDSNWLMSFTCNRQPHFPEQPDDVL
VLWVYALFMDKEGNYIKKTMLECTGDEILAELCYHLGIEDQLENVQKNTI
VRTAFMPYITSMFMPRAKGDRPRVVPEGCKNLGLVGQFVETNNDVVFTME
SSVRTARIAVYKLLNLNKQVPDINPLQYDIRHLLKAAKTLNDDKPFVGEG
LLRKVLKGTYFEHVLPAGEEHESFIAEHVNKFREWVKGIRG
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 chain4uir Chain A Residue 701 [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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PDB4uir Structure-Based Mechanism of Oleate Hydratase from Elizabethkingia Meningoseptica.
Resolution2.75 Å
Binding residue
(original residue number in PDB)		I68 G71 I72 A73 E96 Q97 L98 G103 S104 L105 R118 G119 G120 R121 E122 Y127 T329 S332 L363 Q538 F548 T549 S553
Binding residue
(residue number reindexed from 1)		I67 G70 I71 A72 E95 Q96 L97 G102 S103 L104 R117 G118 G119 R120 E121 Y126 T328 S331 L362 Q537 F547 T548 S552
Annotation score1
Enzymatic activity
Enzyme Commision number 4.2.1.53: oleate hydratase.
Gene Ontology
Molecular Function
GO:0005504 fatty acid binding
GO:0016829 lyase activity
GO:0050151 oleate hydratase activity
GO:0071949 FAD binding
Biological Process
GO:0006631 fatty acid metabolic process
GO:0009636 response to toxic substance
GO:0070542 response to fatty acid

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4uir, PDBe:4uir, PDBj:4uir
PDBsum4uir
PubMed26077980
UniProtC7DLJ6|OLHYD_ELIME Oleate hydratase (Gene Name=ohyA)

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