Structure of PDB 7kaw Chain B Binding Site BS01

Receptor Information
>7kaw Chain B (length=582) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SHMYYSYGNYEAFARPKKPENVENKSAYLIGSGLASLAAACFLIRDGQME
GSKIHILEELPKLKGYVVRGGREMENHFECLWDLFRSIPSLEIDNASVLD
EFYWLNKEDPNYSRCRVIEKQGQRLVTDGDFTLTKTAIKEILDLCLTNEE
DLDDVKITDVFSDDFFNSNFWIYWKTMFAFEPWHSAMEMRRYLMRFVHHI
SGLADFSALKFTKYNQYESLVLPMVEYLKSHGVQFEYDVKVEDIKIDVTT
SQKIAREILIDRNGNAESIKLTINDLVFVTNGSITESSTYGDNDTPAPPT
DELGGSWTLWKNLARQSPEFGNPDKFCQNIPKKSWFVSATSTTNNKEIID
TIESICKRDPLAGKTVTGGIITINDSAWQMSFTINRQQQFKDQPENEIST
WIYALYSDVNGDYIKKPITECSGNEICQEWLYHLGVSTDKIEDLAKHASN
TIPVYMPYITSYFMTRAIGDRPLVVPHQSQNLAFIGNFAETERDTVFTTE
YSVRTAMEAVYQLLNIDRGIPEVINSPFDLRVLMDAIYELNDHQDLREIT
KDSKMQKLALAGFLKKIKGTYIESLLKEHKLL
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 chain7kaw Chain B Residue 602 [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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PDB7kaw Structure and mechanism of Staphylococcus aureus oleate hydratase (OhyA).
Resolution2.105 Å
Binding residue
(original residue number in PDB)		G29 S30 G31 A33 E56 E57 R78 G79 G80 E82 V250 T289 S292 I293 S315 Y471 N496 F506 T507
Binding residue
(residue number reindexed from 1)		G31 S32 G33 A35 E58 E59 R69 G70 G71 E73 V241 T280 S283 I284 S306 Y462 N487 F497 T498
Annotation score1
Enzymatic activity
Enzyme Commision number 4.2.1.53: oleate hydratase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016829 lyase activity
GO:0050151 oleate hydratase activity
GO:0071949 FAD binding
Biological Process
GO:0006631 fatty acid metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7kaw, PDBe:7kaw, PDBj:7kaw
PDBsum7kaw
PubMed33376139
UniProtA0A0D6GJV1

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