Structure of PDB 6gsd Chain A Binding Site BS01

Receptor Information
>6gsd Chain A (length=364) Species: 29818 (Plantago major) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSVALIVGVTGIVGNSLAEILPLADTPSGPWKVYGVARRPRPAWNEDNPI
NYIRCDISDPKDTQEKLSPLTDITHVFYVTWANRSTEVERCEANGKMLKN
VLDVVIPNCPDLKHISLQTGRKHYVGPFELIGKIETHDPPFTEDLPRLKF
DNFYYTQEDLLFEEVEKKEGLTWSVHRPGNIFGFSPYSMMNLVGTLCVYA
AICKHEGKVLRFPGCKAAWDGYSDCSDADLIAEHHIWAAVDPYAKNEAFN
VSNGDVFKWKHFWKVLAEQFGVECGEYEEGENLKLQDLMKGKEPVWEEIV
RENGLASTNLEDVAVWWFSDAVLDIPCPLDSMNKSKEHGFLGFRNSKNSF
ISWIDKAKAYKIVP
Ligand information
Ligand IDSTR
InChIInChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1
InChIKeyRJKFOVLPORLFTN-LEKSSAKUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C
ACDLabs 10.04O=C4C=C2C(C1CCC3(C(C(=O)C)CCC3C1CC2)C)(C)CC4
CACTVS 3.341CC(=O)[CH]1CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3CC[C]12C
CACTVS 3.341CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
OpenEye OEToolkits 1.5.0CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
FormulaC21 H30 O2
NamePROGESTERONE
ChEMBLCHEMBL103
DrugBankDB00396
ZINCZINC000004428529
PDB chain6gsd Chain A Residue 401 [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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PDB6gsd A multisubstrate reductase from Plantago major: structure-function in the short chain reductase superfamily.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		R146 K147 F153 N205 M215 V347 I350 C352
Binding residue
(residue number reindexed from 1)		R121 K122 F128 N180 M190 V322 I325 C327
Annotation score1
Enzymatic activity
Enzyme Commision number 1.1.1.145: 3beta-hydroxy-Delta(5)-steroid dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003854 3-beta-hydroxy-delta5-steroid dehydrogenase (NAD+) activity
GO:0016491 oxidoreductase activity
GO:0016627 oxidoreductase activity, acting on the CH-CH group of donors

View graph for
Molecular Function
External links
PDB RCSB:6gsd, PDBe:6gsd, PDBj:6gsd
PDBsum6gsd
PubMed30287897
UniProtD6N9X1

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