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Structure of PDB 1afs Chain B Binding Site BS02

Receptor Information >1afs Chain B (length=319) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] MDSISLRVALNDGNFIPVLGFGTTVPEKVAKDEVIKATKIAIDNGFRHFD SAYLYEVEEEVGQAIRSKIEDGTVKREDIFYTSKLWSTFHRPELVRTCLE KTLKSTQLDYVDLYIIHFPMALQPGDIFFPRDEHGKLLFETVDICDTWEA MEKCKDAGLAKSIGVSNFNCRQLERILNKPGLKYKPVCNQVECHLYLNQS KMLDYCKSKDIILVSYCTLGSSRDKTWVDQKSPVLLDDPVLCAIAKKYKQ TPALVALRYQLQRGVVPLIRSFNAKRIKELTQVFEFQLASEDMKALDGLN RNFRYNNAKYFDDHPNHPF

Ligand information Ligand ID TES InChI InChI=1S/C19H28O2/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/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1 InChIKey MUMGGOZAMZWBJJ-DYKIIFRCSA-N SMILES Software SMILES OpenEye OEToolkits 1.5.0 CC12CCC3C(C1CCC2O)CCC4=CC(=O)CCC34C OpenEye OEToolkits 1.5.0 C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)CC[C@]34C CACTVS 3.341 C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O CACTVS 3.341 C[C]12CC[CH]3[CH](CCC4=CC(=O)CC[C]34C)[CH]1CC[CH]2O ACDLabs 10.04 O=C4C=C3C(C2CCC1(C(CCC1O)C2CC3)C)(C)CC4 Formula C19 H28 O2 Name TESTOSTERONE ChEMBL CHEMBL386630 DrugBank DB00624 ZINC ZINC000118912393 PDB chain 1afs Chain B Residue 325 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure summary [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] PDB 1afs Steroid recognition and regulation of hormone action: crystal structure of testosterone and NADP+ bound to 3 alpha-hydroxysteroid/dihydrodiol dehydrogenase. Resolution 2.5 Å Binding residue (original residue number in PDB) Y55 H117 W227 Y310 Binding residue (residue number reindexed from 1) Y55 H117 W227 Y310 Annotation score 1

Enzymatic activity Catalytic site (original residue number in PDB) D50 Y55 K84 H117 Catalytic site (residue number reindexed from 1) D50 Y55 K84 H117 Enzyme Commision number 1.1.1.50: 3alpha-hydroxysteroid 3-dehydrogenase (Si-specific).

Gene Ontology Molecular Function GO:0004032 aldose reductase (NADPH) activity GO:0016229 steroid dehydrogenase activity GO:0016491 oxidoreductase activity GO:0032052 bile acid binding GO:0047023 androsterone dehydrogenase activity GO:0047042 androsterone dehydrogenase (B-specific) activity GO:0047086 ketosteroid monooxygenase activity

	Biological Process
GO:0006693	prostaglandin metabolic process
GO:0008202	steroid metabolic process
GO:0021766	hippocampus development
GO:0042448	progesterone metabolic process
GO:0044597	daunorubicin metabolic process
GO:0044598	doxorubicin metabolic process

	Cellular Component
GO:0005737	cytoplasm
GO:0005829	cytosol

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