Structure of PDB 4y8w Chain A Binding Site BS01

Receptor Information
>4y8w Chain A (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
QAIEKRDHIVEMQLRQHKESLVAGQWRDMMDYMLQGVAQLLEGHVHMAAV
DLLIGGTETTANTLSWAVVFLLHHPEIQQRLQEELDHELSRVPYKDRARL
PLLNATIAEVLRLRPVVPLALPHRTTRPSSISGYDIPEGTVIIPNLQGAH
LDETVWERPHEFWPDRFLGKNSRALAFGCGARVCLGEPLARLELFVVLTR
LLQAFTLLPSGDALPSLQPLPHCSVILKMQPFQVRLQPRG
Ligand information
Ligand IDHEM
InChIInChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
InChIKeyKABFMIBPWCXCRK-RGGAHWMASA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O
CACTVS 3.385CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C
ACDLabs 12.01C=1c3c(c(c4C=C5C(=C(C=6C=C7C(=C(C8=CC=2C(=C(C=1N=2[Fe](n34)(N5=6)N78)CCC(=O)O)C)\C=C)C)\C=C)C)C)CCC(=O)O
FormulaC34 H32 Fe N4 O4
NamePROTOPORPHYRIN IX CONTAINING FE;
HEME
ChEMBL
DrugBankDB18267
ZINC
PDB chain4y8w Chain A 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)		R92 S109 G292 G293 T296 V359 V360 H366 A421 F422 R427 C429 L430 G431
Binding residue
(residue number reindexed from 1)		R64 S81 G255 G256 T259 V316 V317 H323 A376 F377 R382 C384 L385 G386
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) T296 F422 C429
Catalytic site (residue number reindexed from 1) T259 F377 C384
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
View graph for
Biological Process
View graph for
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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