Structure of PDB 6a4h Chain A Binding Site BS01

Receptor Information
>6a4h Chain A (length=329) Species: 31958 (Amycolatopsis orientalis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LADLERAARDVLPGEIFDFLAGGSGTEASLVANRTALERVFVIPRMLRDL
TDVTTEIDIFGRRAALPMAVAPVAYQRLFHPEGELAVARAARDAGVPYTI
CTLSSVSLEEIAAVGGRPWFQLFWLRDEKRSLDLVRRAEDAGCEAIVFTV
DVPWMGRRLRDMRNGFALPEWVTAANFDFAPATWESVEAVRAHTDLPVVL
KGILAVEDARRAVDAGAGGIVVSNHGGRQLDGAVPGIEMLGEIVAAVSGG
CEVLVDGGIRSGGDVLKATALGASAVLVGRPVMWALAAAGQDGVRQLLEL
LAEEVRDAMGLAGCESVGAARRLNTKLGV
Ligand information
Ligand ID9QF
InChIInChI=1S/C17H23N4O11P/c1-7-3-9-10(4-8(7)2)21(5-11(22)13(24)12(23)6-31-33(28,29)30)14-17(20-9,32-27)15(25)19-16(26)18-14/h3-4,11-13,20,22-24,27H,5-6H2,1-2H3,(H,19,25,26)(H2,28,29,30)/t11-,12+,13-,17-/m0/s1
InChIKeyKKMHTMMJMLLLOT-LKQDWFRTSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1cc2N[C@@]3(OO)C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C
OpenEye OEToolkits 2.0.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)[C@@]3(N2)OO)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
OpenEye OEToolkits 2.0.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3(N2)OO)CC(C(C(COP(=O)(O)O)O)O)O
CACTVS 3.385Cc1cc2N[C]3(OO)C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C
FormulaC17 H23 N4 O11 P
Name[(2~{R},3~{S},4~{S})-5-[(4~{a}~{S})-4~{a}-(dioxidanyl)-7,8-dimethyl-2,4-bis(oxidanylidene)-5~{H}-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate
ChEMBL
DrugBank
ZINC
PDB chain6a4h Chain A Residue 401 [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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PDB6a4h Structural and chemical trapping of flavin-oxide intermediates reveals substrate-directed reaction multiplicity.
Resolution1.99 Å
Binding residue
(original residue number in PDB)		L25 P77 C106 F128 T154 K228 H252 R255 D283 G284 G285 R287 R307
Binding residue
(residue number reindexed from 1)		L20 P72 C101 F123 T149 K201 H225 R228 D256 G257 G258 R260 R280
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) F128 D156 H252
Catalytic site (residue number reindexed from 1) F123 D151 H225
Enzyme Commision number 1.1.3.46: 4-hydroxymandelate oxidase.
Gene Ontology
Molecular Function
GO:0004459 L-lactate dehydrogenase activity
GO:0010181 FMN binding
GO:0016491 oxidoreductase activity
GO:0016899 oxidoreductase activity, acting on the CH-OH group of donors, oxygen as acceptor
Biological Process
GO:0017000 antibiotic biosynthetic process
GO:0033072 vancomycin biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6a4h, PDBe:6a4h, PDBj:6a4h
PDBsum6a4h
PubMed32362037
UniProtO52792|HMO_AMYOR 4-hydroxymandelate oxidase (Gene Name=hmo)

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