Structure of PDB 1q0r Chain A Binding Site BS01

Receptor Information
>1q0r Chain A (length=297) Species: 1924 (Streptomyces purpurascens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SERIVPSGDVELWSDDFGDPADPALLLVMGGNLSALGWPDEFARRLADGG
LHVIRYDHRDTGRSTTRDFAAHPYGFGELAADAVAVLDGWGVDRAHVVGL
SMGATITQVIALDHHDRLSSLTMLLGGGLDIDFDANIERVMRGEPTLDGL
PGPQQPFLDALALMNQPAEGRAAEVAKRVSKWRILSGTGVPFDDAEYARW
EERAIDHAGGVLAEPYAHYSLTLPPPSRAAELREVTVPTLVIQAEHDPIA
PAPHGKHLAGLIPTARLAEIPGMGHALPSSVHGPLAEVILAHTRSAA
Ligand information
Ligand IDAKT
InChIInChI=1S/C28H33NO8/c1-5-28(35)11-14-9-16-23(27(34)22-15(25(16)32)7-6-8-18(22)30)26(33)21(14)19(12-28)37-20-10-17(29(3)4)24(31)13(2)36-20/h6-9,13,17,19-20,24,30-31,33,35H,5,10-12H2,1-4H3/t13-,17-,19-,20-,24+,28-/m0/s1
InChIKeyBLGDWFJQIHBUJY-NWJGULHDSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O)[C@H](C)O2)N(C)C)c3c(O)c4C(=O)c5c(O)cccc5C(=O)c4cc3C1
OpenEye OEToolkits 1.5.0CC[C@@]1(Cc2cc3c(c(c2[C@H](C1)O[C@H]4C[C@@H]([C@@H]([C@@H](O4)C)O)N(C)C)O)C(=O)c5c(cccc5O)C3=O)O
ACDLabs 10.04O=C2c1cc5c(c(O)c1C(=O)c3c2cccc3O)C(OC4OC(C(O)C(N(C)C)C4)C)CC(O)(CC)C5
CACTVS 3.341CC[C]1(O)C[CH](O[CH]2C[CH]([CH](O)[CH](C)O2)N(C)C)c3c(O)c4C(=O)c5c(O)cccc5C(=O)c4cc3C1
OpenEye OEToolkits 1.5.0CCC1(Cc2cc3c(c(c2C(C1)OC4CC(C(C(O4)C)O)N(C)C)O)C(=O)c5c(cccc5O)C3=O)O
FormulaC28 H33 N O8
Name10-DECARBOXYMETHYLACLACINOMYCIN T (DCMAT);
10-(4-DIMETHYLAMINO-5-HYDROXY-6-METHYL-TETRAHYDRO-PYRAN-2-YLOXY)-8-ETHYL-1,8,11-TRIHYDROXY-7,8,9,10-TETRAHYDRO-NAPHTHAC ENE-5,12-DIONE
ChEMBL
DrugBankDB04131
ZINCZINC000058661310
PDB chain1q0r Chain A Residue 600 [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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PDB1q0r Crystal structure of aclacinomycin methylesterase with bound product analogues: implications for anthracycline recognition and mechanism.
Resolution1.45 Å
Binding residue
(original residue number in PDB)		S102 M103 G128 F134 D135 F158 Y220 L224 I250
Binding residue
(residue number reindexed from 1)		S101 M102 G127 F133 D134 F157 Y219 L223 I249
Annotation score3
Enzymatic activity
Enzyme Commision number 3.1.1.95: aclacinomycin methylesterase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004806 triacylglycerol lipase activity
GO:0016787 hydrolase activity
GO:0102530 aclacinomycin T methylesterase activity
Biological Process
GO:0017000 antibiotic biosynthetic process
GO:0046503 glycerolipid catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1q0r, PDBe:1q0r, PDBj:1q0r
PDBsum1q0r
PubMed12878604
UniProtQ54528|RDMC_STREF Aclacinomycin methylesterase RdmC (Gene Name=rdmC)

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