Structure of PDB 8kcz Chain A Binding Site BS01

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 IDFAD
InChIInChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKeyVWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C
ACDLabs 10.04O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
FormulaC27 H33 N9 O15 P2
NameFLAVIN-ADENINE DINUCLEOTIDE
ChEMBLCHEMBL1232653
DrugBankDB03147
ZINCZINC000008215434
PDB chain8kcz Chain A Residue 601 [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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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)		V31 L54 E55 K56 G62 T63 S64 S67 G68 S70 V212 L213 A247 G248 A275 N276 D279 L465 N495 G509 L512
Binding residue
(residue number reindexed from 1)		V26 L49 E50 K51 G57 T58 S59 S62 G63 S65 V207 L208 A242 G243 A270 N271 D274 L460 N490 G504 L507
Annotation score1
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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