Structure of PDB 3qz1 Chain D Binding Site BS01

Receptor Information
>3qz1 Chain D (length=434) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HLPPLVPGFLHLLQPNLPIHLLSLTQKLGPVYRLRLGLQEVVVLNSKRTI
EEAMIRKWVDFAGRPQIPSYKLVSQRCQDISLGDYSLLWKAHKKLTRSAL
LLSSMEPWVDQLTQEFCERMRVQAGAPVTIQKEFSLLTCSIICYLTFGNK
EDTLVHAFHDCVQDLMKTWDHWSIQILDMVPFLRFFPNPGLWRLKQAIEN
RDHMVEKQLRRHKESMVAGQWRDMTDYMLQGVQLLEGHVHMSVVDLFIGG
TETTASTLSWAVAFLLHHPEIQRRLQEELDRELGPVTYKDRARLPLLNAT
IAEVLRLRPVVPLALPHRTTRPSSIFGYDIPEGMVVIPNLQGAHLDETVW
EQPHEFRPDRFLEPGANPSALAFGCGARVCLGESLARLELFVVLARLLQA
FTLLPPPVGALPSLQPDPYCGVNLKVQPFQVRLQ
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 D 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 S109 G291 T294 T298 L352 V358 A361 H364 A419 F420 R425 C427 L428 G429 A433
Binding residue
(residue number reindexed from 1)		R64 S81 G250 T253 T257 L305 V311 A314 H317 A372 F373 R378 C380 L381 G382 A386
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) T294 F420 C427
Catalytic site (residue number reindexed from 1) T253 F373 C380
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
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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