Structure of PDB 4c3y Chain B Binding Site BS02

Receptor Information
>4c3y Chain B (length=505) Species: 1833 (Rhodococcus erythropolis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DWTSECDVLVVGSGGGALTGAYTAAAQGLTTIVLEKTDRFGGTSAYSGAS
IWLPGTQVQERAGLPDSTENARTYLRALLGDAESERQDAYVETAPAVVAL
LEQNPNIEFEFRAFPDYYKAEGRMDTGRSINPLDLDPADIGDLAGKVRPE
LDQDRTGQDHAPGPMIGGRALIGRLLAAVQSTGKAELRTESVLTSLIVED
GRVVGAEVESGGETQRIKANRGVLMAAGGIEGNAEMREQAGTPGKAIWSM
GPFGANTGDAISAGIAVGGATALLDQAWFCPGVEQPDGSAAFMVGVRGGL
VVDSAGERYLNESLPYDQFGRAMDAHDDNGSAVPSFMIFDSREGGGLPAI
CIPNTAPAKHLEAGTWVGADTLEELAAKTGLPADALRSTVEKFNDAAKLG
VDEEFHRGEDPYDAFFCPGANAALTAIENGPFYAARIVLSDLGTKGGLVT
DVNGRVLRADGSAIDGLYAAGNTSASLSGRFYPGPGVPLGTAMVFSYRAA
QDMAK
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 chain4c3y Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4c3y Crystal Structure and Site-Directed Mutagenesis of 3-Ketosteroid Delta1-Dehydrogenase from Rhodococcus Erythropolis Sq1 Explain its Catalytic Mechanism
Resolution2.3 Å
Binding residue
(original residue number in PDB)		S52 F116 Y318 Y487 P490 G491
Binding residue
(residue number reindexed from 1)		S50 F114 Y316 Y482 P485 G486
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) C282 V296 R299 Y318 L447 G448 Y487
Catalytic site (residue number reindexed from 1) C280 V294 R297 Y316 L442 G443 Y482
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:4c3y, PDBe:4c3y, PDBj:4c3y
PDBsum4c3y
PubMed24165124
UniProtQ9RA02

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