Structure of PDB 5kyo Chain B Binding Site BS01

Receptor Information
>5kyo Chain B (length=393) Species: 13690 (Sphingobium yanoikuyae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TERPDNVPADRVFDFDIYRDVPEGLDFHQSWREIMRQPHPLMWTPHNGGH
WVALRSDLAETVMSDFERFSNHTVLVPKETAGEAYRLIPLSLDPPEHRPF
RSLLNENLGPKPLRPIEQVVTDLAVSLIEGFRPKGRCNFTHEFAEQLPVR
IFMRIVDLPVEDLPKLKHLADQYTRIPLDDVTKQFREYLRPVIEARRIKP
GEDMISRMINGEVGGRPLTDIEAENICIQVLVGGLDTVVNMLGFTFSHLA
KDHALRRAIAADPSLIDDALLEFFRRFPVVSSAREVLRDQEFEGVLLKAG
DMVMAPTVVVAMDDARNEDPLEFRLGRKARQHSTFGKGSHTCPGAHLARM
EMKVVLREWFARIPEFRIEDDAPLRYSNGIVGSVKPFVLEWPV
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 chain5kyo Chain B Residue 501 [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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PDB5kyo X-ray crystal structure of cytochrome P450 monooxygenase CYP101J2 from Sphingobium yanoikuyae strain B2.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		L103 H110 V247 G250 G251 T254 M258 V297 S299 R301 T351 F352 H357 C359 P360 G361 L364
Binding residue
(residue number reindexed from 1)		L90 H97 V230 G233 G234 T237 M241 V280 S282 R284 T334 F335 H340 C342 P343 G344 L347
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) R188 G250 D253 T254 V255 C359 P360 G361 E368 V398
Catalytic site (residue number reindexed from 1) R175 G233 D236 T237 V238 C342 P343 G344 E351 V381
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
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:5kyo, PDBe:5kyo, PDBj:5kyo
PDBsum5kyo
PubMed27936485
UniProtA0A1C9CIU0

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