Structure of PDB 6wo1 Chain A Binding Site BS01

Receptor Information
>6wo1 Chain A (length=551) Species: 5207 (Cryptococcus neoformans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLDYSFIGLSGGQIFQEMMLRHDVKQVFGYPGGAILPVFDAIYNSPHFEF
VLPRHEQGAGHMAEGYARVSGKPGVVLVTSGPGATNVITPMQDALSDGVP
MVVFCGQVATNLIGSDAFQEADVVGISRSCTKWNVMVKDIAELPRRINEA
FKIATTGRPGPVLVDLPKDVTAAILRTPIPAPLPGDADLITEAAQMINKA
KRPIIFAGNGVLSSPEGPKLLKELSDKGRIPVTTTLQGLGAFDERDEKSL
HMIGMHGSAYANFAMQEADVLIALGVRFDDRVTGKVDTFAPAAKAAAAEG
RGGIIHFEIQPKNINKIVEGQIPVLGDVVASLGELVPQIEAVDRSAWIGR
CKATKERYPFTYTPSQEGQKLKPQEVVQELDRQAEALGKEKFVISTGVGQ
HQMWACQYYRWTEPRSWVSSGGLGTMGFGLPSAIGAKVAAPEKYVIDIDG
DASFSMTAMELATASQYDIGVKVLLFNNETNPDFVKLSESMGAKGLRCTK
LEDLPRMMKEFLEYDGKRPIVLECLVSSEHVYPMIPAGKALHEQLLHPLL
R
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 chain6wo1 Chain A Residue 1701 [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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PDB6wo1 Structures of fungal and plant acetohydroxyacid synthases.
Resolution3.3 Å
Binding residue
(original residue number in PDB)		D214 R275 G349 G351 S354 T376 L377 Q378 I394 G395 M396 G416 V417 R418 D420 R422 V423 E449 I450 D468 V469 Q543 G562 G563
Binding residue
(residue number reindexed from 1)		D97 R158 G208 G210 S213 T235 L236 Q237 I253 G254 M255 G275 V276 R277 D279 R281 V282 E308 I309 D327 V328 Q402 G421 G422
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y147 G149 G150 A151 I152 E173 T196 F235 Q236 E237 K285 M396 V423 V539 G565 M567 D592 N619
Catalytic site (residue number reindexed from 1) Y30 G32 G33 A34 I35 E56 T79 F118 Q119 E120 K168 M255 V282 V398 G424 M426 D451 N478
Enzyme Commision number 2.2.1.6: acetolactate synthase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0000287 magnesium ion binding
GO:0003824 catalytic activity
GO:0003984 acetolactate synthase activity
GO:0016740 transferase activity
GO:0030976 thiamine pyrophosphate binding
GO:0046872 metal ion binding
GO:0050660 flavin adenine dinucleotide binding
Biological Process
GO:0008652 amino acid biosynthetic process
GO:0009082 branched-chain amino acid biosynthetic process
GO:0009097 isoleucine biosynthetic process
GO:0009099 L-valine biosynthetic process
Cellular Component
GO:0005739 mitochondrion
GO:0005948 acetolactate synthase complex

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6wo1, PDBe:6wo1, PDBj:6wo1
PDBsum6wo1
PubMed32640464
UniProtQ96VZ6

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