Structure of PDB 3qz1 Chain C Binding Site BS02

Receptor Information
>3qz1 Chain C (length=437) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HLPPLVPGFLHLLQPNLPIHLLSLTQKLGPVYRLRLGLQEVVVLNSKRTI
EEAMIRKWVDFAGRPQIPSYKLVSQRCQDISLGDYSLLWKAHKKLTRSAL
LLRSSMEPWVDQLTQEFCERMRVQAGAPVTIQKEFSLLTCSIICYLTFGN
KEDTLVHAFHDCVQDLMKTWDHWSIQILDMVPFLRFFPNPGLWRLKQAIE
NRDHMVEKQLRRHKESMVAGQWRDMTDYMLQGVQLLEGHVHMSVVDLFIG
GTETTASTLSWAVAFLLHHPEIQRRLQEELDRELGPRVTYKDRARLPLLN
ATIAEVLRLRPVVPLALPHRTTRPSSIFGYDIPEGMVVIPNLQGAHLDET
VWEQPHEFRPDRFLEPGANPSALAFGCGARVCLGESLARLELFVVLARLL
QAFTLLPPPVGALPSLQPDPYCGVNLKVQPFQVRLQP
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 chain3qz1 Chain C Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3qz1 Crystal Structure of Bovine Steroid of 21-hydroxylase (P450c21)
Resolution3.0 Å
Binding residue
(original residue number in PDB)		V101 S109 L196 W200 I229 R232 D286
Binding residue
(residue number reindexed from 1)		V73 S81 L166 W170 I199 R202 D246
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) T294 F420 C427
Catalytic site (residue number reindexed from 1) T254 F375 C382
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:0008202 steroid 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:3qz1, PDBe:3qz1, PDBj:3qz1
PDBsum3qz1
PubMed
UniProtP00191|CP21A_BOVIN Steroid 21-hydroxylase (Gene Name=CYP21)

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