Structure of PDB 4y8w Chain B Binding Site BS02

Receptor Information
>4y8w Chain B (length=440) 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
QAIEKRDHIVEMQLRQHKESLVAGQWRDMMDYMLQGVAQQLLEGHVHMAA
VDLLIGGTETTANTLSWAVVFLLHHPEIQQRLQEELDHSRVPYKDRARLP
LLNATIAEVLRLRPVVPLALPHRTTRPSSISGYDIPEGTVIIPNLQGAHL
DETVWERPHEFWPDRFLEPGKNSRALAFGCGARVCLGEPLARLELFVVLT
RLLQAFTLLPSGDALPSLQPLPHCSVILKMQPFQVRLQPR
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 chain4y8w Chain B Residue 603 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4y8w Human Cytochrome P450 21A2, the Major Steroid 21-Hydroxylase: STRUCTURE OF THE ENZYMEPROGESTERONE SUBSTRATE COMPLEX AND RATE-LIMITING C-H BOND CLEAVAGE.
Resolution2.64 Å
Binding residue
(original residue number in PDB)		V101 S109 V198 L199 W202 R234 D288 G292 V360 L364
Binding residue
(residue number reindexed from 1)		V73 S81 V170 L171 W174 R206 D252 G256 V316 L320
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) T296 F422 C429
Catalytic site (residue number reindexed from 1) T260 F378 C385
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:4y8w, PDBe:4y8w, PDBj:4y8w
PDBsum4y8w
PubMed25855791
UniProtP08686|CP21A_HUMAN Steroid 21-hydroxylase (Gene Name=CYP21A2)

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