Structure of PDB 4at2 Chain A Binding Site BS01

Receptor Information
>4at2 Chain A (length=483) Species: 101510 (Rhodococcus jostii RHA1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IRPRSATTVTEWDYEADVVVAGYGIAGVAASIEAARAGADVLVLERTSGW
GGATALAGGFIYLGGGTPLQKACGFDDSPENMKTFMMAALGPGADEEKIT
DYCEGSVEHYNWLVDCGVPFKESFWGEPGWEPPFDDGLMYSGGENAAPFN
EIAAPAPRGHVPQMDGKRTGEKGGGYMLMKPLVETAEKLGVRAEYDMRVQ
TLVTDDTGRVVGIVAKQYGKEVAVRARRGVVLATGSFAYNDKMIEAHAPR
LIGRPGAAIEEHDGRSILMAQALGADLAHMDATEVAFVCDPQLIVRGILV
NGRGQRYVPEDTYSGRIGQMTLFHQDNQAFLIIDEASYEEGAAATTATPF
LRVQPKWAAETVEELESDMGLPAGALQSTVEVYNKHAAEGSDPLLHKKSE
WVKPIGTPVAALDLRGFTLGFTLGGLRTTVNSEVLHVSGEPIPGLFAAGR
CTSGVCAGGYASGTSLGDGSFYGRRAGISAAKQ
Ligand information
Ligand IDASD
InChIInChI=1S/C19H26O2/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/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1
InChIKeyAEMFNILZOJDQLW-QAGGRKNESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4=O)C
OpenEye OEToolkits 1.7.0C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C
ACDLabs 12.01O=C3CCC4C2C(C1(C(=CC(=O)CC1)CC2)C)CCC34C
CACTVS 3.370C[C]12CC[CH]3[CH](CCC4=CC(=O)CC[C]34C)[CH]1CCC2=O
CACTVS 3.370C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O
FormulaC19 H26 O2
Name4-ANDROSTENE-3-17-DIONE
ChEMBLCHEMBL274826
DrugBankDB01536
ZINCZINC000004428526
PDB chain4at2 Chain A Residue 1490 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4at2 Structure and Catalytic Mechanism of 3-Ketosteroid-{Delta}4-(5Alpha)-Dehydrogenase from Rhodococcus Jostii Rha1 Genome.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		W136 E290 A292 T354 Y466 S468
Binding residue
(residue number reindexed from 1)		W130 E284 A286 T348 Y460 S462
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) I31 D296 L299 S320 G426 F427 Y466
Catalytic site (residue number reindexed from 1) I25 D290 L293 S314 G420 F421 Y460
Enzyme Commision number 1.3.99.5: 3-oxo-5alpha-steroid 4-dehydrogenase (acceptor).
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
Biological Process
GO:0008202 steroid metabolic process

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:4at2, PDBe:4at2, PDBj:4at2
PDBsum4at2
PubMed22833669
UniProtQ0S4Q9

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