Structure of PDB 5vbu Chain B Binding Site BS02

Receptor Information
>5vbu Chain B (length=441) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KLPPLAPGFLHLLQPDLPIYLLGLTQKFGPIYRLHLGLQDVVVLNSKRTI
EEAMVKKWADFAGRPEPLTYKLVSRNYPDLSLGDYSLLWKAHKKLTRSAL
LLGIRDSMEPVVEQLTQEFCERMRAQPGTPVAIEEEFSLLTCSIICYLTF
GDKIKDDNLMPAYYKCIQEVLKTWSHWSIQIVDVIPFLRFFPNPGLRRLK
QAIEKRDHIVEMQLRQHKESLVAGQWRDMMDYMLQGVAGQLLEGHVHMAA
VDLLIGGTETTANTLSWAVVFLLHHPEIQQRLQEELDHESRVPYKDRARL
PLLNATIAEVLRLRPVVPLALPHRTTRPSSISGYDIPEGTVIIPNLQGAH
LDETVWERPHEFWPDRFLEPGKNSRALAFGCGARVCLGEPLARLELFVVL
TRLLQAFTLLPSGDALPSLQPLPHCSVILKMQPFQVRLQPR
Ligand information
Ligand ID3QZ
InChIInChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1
InChIKeyDBPWSSGDRRHUNT-CEGNMAFCSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
ACDLabs 12.01O=C1C=C4C(CC1)(C2C(C3C(C)(CC2)C(O)(C(=O)C)CC3)CC4)C
OpenEye OEToolkits 1.7.0CC(=O)C1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)O
OpenEye OEToolkits 1.7.0CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O
CACTVS 3.370CC(=O)[C]1(O)CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3CC[C]12C
FormulaC21 H30 O3
Name(9beta)-17-hydroxypregn-4-ene-3,20-dione
ChEMBLCHEMBL1062
DrugBankDB14570
ZINCZINC000005434436
PDB chain5vbu Chain B Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5vbu Functional analysis of human cytochrome P450 21A2 variants involved in congenital adrenal hyperplasia.
Resolution3.31 Å
Binding residue
(original residue number in PDB)		V101 S109 V198 W202 R234 D288 G292 L364
Binding residue
(residue number reindexed from 1)		V73 S81 V170 W174 R206 D252 G256 L321
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) T296 F422 C429
Catalytic site (residue number reindexed from 1) T260 F379 C386
Enzyme Commision number 1.14.14.16: steroid 21-monooxygenase.
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0004509 steroid 21-monooxygenase activity
GO:0005496 steroid binding
GO:0005506 iron ion binding
GO:0008395 steroid hydroxylase activity
GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
GO:0020037 heme binding
GO:0046872 metal ion binding
GO:0103069 17-hydroxyprogesterone 21-hydroxylase activity
GO:0106309 progesterone 21-hydroxylase activity
Biological Process
GO:0006694 steroid biosynthetic process
GO:0006704 glucocorticoid biosynthetic process
GO:0006705 mineralocorticoid biosynthetic process
GO:0008202 steroid metabolic process
GO:0016125 sterol metabolic process
GO:0042445 hormone metabolic process
Cellular Component
GO:0005783 endoplasmic reticulum
GO:0005789 endoplasmic reticulum membrane
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5vbu, PDBe:5vbu, PDBj:5vbu
PDBsum5vbu
PubMed28539365
UniProtP08686|CP21A_HUMAN Steroid 21-hydroxylase (Gene Name=CYP21A2)

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