Structure of PDB 8kcz Chain A Binding Site BS02

Receptor Information
>8kcz Chain A (length=523) Species: 1833 (Rhodococcus erythropolis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHHHSQLENLYFQGSDWTSECDVLVVGSGGGALTGAYTAAAQGLTTIVLE
KTDRFGGTSAYSGASIWLPGTQVQERAGLPDSTENARTYLRALLGDAESE
RQDAYVETAPAVVALLEQNPNIEFEFRAFPDYYKAEGRMDTGRSINPLDL
DPADIGDLAGKVRPELDQDRTGQDHAPGPMIGGRALIGRLLAAVQSTGKA
ELRTESVLTSLIVEDGRVVGAEVESGGETQRIKANRGVLMAAGGIEGNAE
MREQAGTPGKAIWSMGPFGANTGDAISAGIAVGGATALLDQAWFCPGVEQ
PDGSAAFMVGVRGGLVVDSAGERYLNESLPYDQFGRAMDAHDDNGSAVPS
FMIFDSREGGGLPAICIPNTAPAKHLEAGTWVGADTLEELAAKTGLPADA
LRSTVEKFNDAAKLGVDEEFHRGEDPYDAFFCPPNGGANAALTAIENGPF
YAARIVLSDLGTKGGLVTDVNGRVLRADGSAIDGLYAAGNTSASLSGRFY
PGPGVPLGTAMVFSYRAAQDMAK
Ligand information
Ligand IDANB
InChIInChI=1S/C19H24O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1
InChIKeyLUJVUUWNAPIQQI-QAGGRKNESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC12CCC3C(C1CCC2=O)CCC4=CC(=O)C=CC34C
ACDLabs 10.04O=C1C=CC3(C(=C1)CCC4C2CCC(=O)C2(CCC34)C)C
CACTVS 3.341C[C]12CC[CH]3[CH](CCC4=CC(=O)C=C[C]34C)[CH]1CCC2=O
OpenEye OEToolkits 1.5.0C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=O)C=C[C@]34C
CACTVS 3.341C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CCC2=O
FormulaC19 H24 O2
NameANDROSTA-1,4-DIENE-3,17-DIONE
ChEMBLCHEMBL1078534
DrugBankDB07373
ZINCZINC000003881421
PDB chain8kcz Chain A Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8kcz Crystal structure of 3-ketosteroid delta1-dehydrogenase from Rhodococcus erythropolis SQ1 in complex with 1,4-androstadiene-3,17- dione
Resolution2.3 Å
Binding residue
(original residue number in PDB)		S70 F134 Y336 Y505 P508
Binding residue
(residue number reindexed from 1)		S65 F129 Y331 Y500 P503
Annotation score5
Enzymatic activity
Enzyme Commision number 1.3.99.4: 3-oxosteroid 1-dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
GO:0033765 steroid dehydrogenase activity, acting on the CH-CH group of donors
GO:0047571 3-oxosteroid 1-dehydrogenase activity
Biological Process
GO:0008202 steroid metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8kcz, PDBe:8kcz, PDBj:8kcz
PDBsum8kcz
PubMed
UniProtQ9RA02

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