Structure of PDB 7kaw Chain C Binding Site BS01

Receptor Information
>7kaw Chain C (length=593) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SHMYYSYGNYEAFARPKKPENVENKSAYLIGSGLASLAAACFLIRDGQME
GSKIHILEELPKAGGSLDGENMPLKGYVVRGGREMENHFECLWDLFRSIP
SLEIDNASVLDEFYWLNKEDPNYSRCRVIEKQGQRLVTDGDFTLTKTAIK
EILDLCLTNEEDLDDVKITDVFSDDFFNSNFWIYWKTMFAFEPWHSAMEM
RRYLMRFVHHISGLADFSALKFTKYNQYESLVLPMVEYLKSHGVQFEYDV
KVEDIKIDVTTSQKIAREILIDRNGNAESIKLTINDLVFVTNGSITESST
YGDNDTPAPPTDELGGSWTLWKNLARQSPEFGNPDKFCQNIPKKSWFVSA
TSTTNNKEIIDTIESICKRDPLAGKTVTGGIITINDSAWQMSFTINRQQQ
FKDQPENEISTWIYALYSDVNGDYIKKPITECSGNEICQEWLYHLGVSTD
KIEDLAKHASNTIPVYMPYITSYFMTRAIGDRPLVVPHQSQNLAFIGNFA
ETERDTVFTTEYSVRTAMEAVYQLLNIDRGIPEVINSPFDLRVLMDAIYE
LNDHQDLREITKDSKMQKLALAGFLKKIKGTYIESLLKEHKLL
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 C 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 G31 A33 E56 E57 G63 S64 R78 G79 G80 R81 E82 V250 S292 I293 G314 S315 F506 T507 T508 S511
Binding residue
(residue number reindexed from 1)		G31 G33 A35 E58 E59 G65 S66 R80 G81 G82 R83 E84 V252 S294 I295 G316 S317 F508 T509 T510 S513
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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