Structure of PDB 3qz1 Chain A Binding Site BS01

Receptor Information
>3qz1 Chain A (length=445) 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
NRDHMVEKQLRRHKESMVAGQWRDMTDYMLQGVGRQRVQLLEGHVHMSVV
DLFIGGTETTASTLSWAVAFLLHHPEIQRRLQEELDRELGPGASCSRVTY
KDRARLPLLNATIAEVLRLRPVVPLALPHRTTRPSSIFGYDIPEGMVVIP
NLQGAHLDETVWEQPHEFRPDRFLANPSALAFGCGARVCLGESLARLELF
VVLARLLQAFTLLPPPVGALPSLQPDPYCGVNLKVQPFQVRLQPR
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 chain3qz1 Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3qz1 Crystal Structure of Bovine Steroid of 21-hydroxylase (P450c21)
Resolution3.0 Å
Binding residue
(original residue number in PDB)		R92 I108 S109 T294 T295 L352 V358 A361 H364 A419 F420 R425 C427 L428 A433
Binding residue
(residue number reindexed from 1)		R64 I80 S81 T259 T260 L317 V323 A326 H329 A381 F382 R387 C389 L390 A395
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) T294 F420 C427
Catalytic site (residue number reindexed from 1) T259 F382 C389
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
View graph for
Biological Process
View graph for
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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