Structure of PDB 4r21 Chain A Binding Site BS01

Receptor Information
>4r21 Chain A (length=422) Species: 7955 (Danio rerio) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NLPPHLLFTQLSSQYGPLFGLYAGPHLTLVVSEIGLVREVLLQRGREFAG
RPKMVTTDLLTQGGKDIAFADYSPLWKNHRRLVHSSFTLFGEGSNKLQTI
VQEAADSLCEELQACRGQSSDLSVVLMRAVTNVICRLVFSSSYQPSDPEL
QTVIQYNDGIVQTIARGGLVDIKDLKRLKECVSIRDQLLYKKLLEHKKSL
TPGEPRDLLDALLIGQQRGSGGADDITEDHVLMTAAEAFGAGVETTSTTL
LWTIAFLLHHPQLQERVQAELDECVGVDRPPCLSDRPHLPLLDAVLCEVM
RIRPVSPILIPHVAMQDTSLGGHSVPKGTRVLVNMWAIHHDPKHWDQPEQ
FNPERFLESSFLPFGAGPRVCVGESLARIELFLFVSRPLQRFSFSCPSLP
DLQGRFGVVLQPERYTVTVTPR
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 chain4r21 Chain A Residue 600 [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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PDB4r21 Structural and Kinetic Basis of Steroid 17 alpha, 20-Lyase Activity in Teleost Fish Cytochrome P450 17A1 and Its Absence in Cytochrome P450 17A2.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		R103 A120 A302 G303 T306 T307 L370 H373 P432 F433 R438 C440 V441 G442
Binding residue
(residue number reindexed from 1)		R51 A68 A241 G242 T245 T246 L309 H312 P363 F364 R369 C371 V372 G373
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) T306 F433 C440
Catalytic site (residue number reindexed from 1) T245 F364 C371
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0005506 iron ion binding
GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
GO:0020037 heme binding

View graph for
Molecular Function
External links
PDB RCSB:4r21, PDBe:4r21, PDBj:4r21
PDBsum4r21
PubMed25533464
UniProtA7U483

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