Structure of PDB 6b82 Chain B Binding Site BS01

Receptor Information
>6b82 Chain B (length=470) Species: 7955 (Danio rerio) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RSPPSLPSLPIIGSLMSLVSDSPPHIFFQDLQKKYGDLYSLMMGSHKLLI
VNNHHHAKEILIKKGKIFAGRPRTVTTDLLTRDGKDIAFADYSSTWKFHR
KMVHGALCMFGEGSVSIEKIICREASSMCEVLTESQNSAVDLGPELTRAV
TNVVCALCFNSSYKRGDAEFESMLQYSQGIVDTVAKDSLVDIFPWLQIFP
NKDLRILRQCISIRDKLLQKKYEEHKVTYSDNVQRDLLDALLRAKRSSEN
NNSSTRDVGLTEDHVLMTVGEIFGAGVETTTTTLKWSIAYLVHNPQVQRK
IQEELDSKIGKERHPQLSDRGNLPYLEATICEVMRIRPVSPLLIPHVALQ
DSSVGEYTVQKGTRVVINMWSLHHDEKEWKNPELFDPGRFLNEEGDGLCC
PSGSYLPFGAGVRVCLGEALAKMELFLFLAWILQRFTLEMPTGQPLPDLQ
GKFGVVLQPKKFKVVAKVRA
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 chain6b82 Chain B Residue 601 [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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PDB6b82 Inherent steroid 17 alpha ,20-lyase activity in defunct cytochrome P450 17A enzymes.
Resolution3.03 Å
Binding residue
(original residue number in PDB)		R109 A126 W134 R138 I310 A313 T317 V377 L381 H384 P445 F446 R451 C453 L454 G455
Binding residue
(residue number reindexed from 1)		R71 A88 W96 R100 I272 A275 T279 V339 L343 H346 P407 F408 R413 C415 L416 G417
Annotation score1
Enzymatic activity
Enzyme Commision number 1.14.14.19: steroid 17alpha-monooxygenase.
1.14.14.32: 17alpha-hydroxyprogesterone deacetylase.
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0004508 steroid 17-alpha-monooxygenase activity
GO:0005506 iron ion binding
GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
GO:0016829 lyase activity
GO:0020037 heme binding
GO:0046872 metal ion binding
GO:0047006 17-alpha,20-alpha-dihydroxypregn-4-en-3-one dehydrogenase activity
Biological Process
GO:0006694 steroid biosynthetic process
GO:0030237 female sex determination
GO:0030238 male sex determination
GO:0042446 hormone biosynthetic process
GO:0042448 progesterone metabolic process
GO:1903449 androst-4-ene-3,17-dione biosynthetic process
Cellular Component
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:6b82, PDBe:6b82, PDBj:6b82
PDBsum6b82
PubMed29212707
UniProtA0A8M1PIC7

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