Structure of PDB 2ve4 Chain A Binding Site BS01

Receptor Information
>2ve4 Chain A (length=431) Species: 1148 (Synechocystis sp. PCC 6803) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LPIPPGDFGLPWLGETLNFLNDGDFGKKRQQQFGPIFKTRLFGKNVIFIS
GALANRFLFTKEQETFQATWPLSTRILLGPNALATQMGEIHRSRRKILYQ
AFLPRTLDSYLPKMDGIVQGYLEQWGKANEVIWYPQLRRMTFDVAATLFM
GEKVSQNPQLFPWFETYIQGLFSLPIPLPNTLFGKSQRARALLLAELEKI
IKARQQQPPSEEDALGILLAARDDNNQPLSLPELKDQILLLLFAGHETLT
SALSSFCLLLGQHSDIRERVRQEQNKLQLSQELTAETLKKMPYLDQVLQE
VLRLIPPVGGGFRELIQDCQFQGFHFPKGWLVSYQISQTHADPDLYPDPE
KFDPERFTPDGSATHNPPFAHVPFGGGLRECLGKEFARLEMKLFATRLIQ
QFDWTLLPGQNLELVVTPSPRPKDNLRVKLH
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 chain2ve4 Chain A Residue 1442 [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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PDB2ve4 Crystal Structures of Substrate-Free and Retinoic Acid-Bound Cyanobacterial Cytochrome P450 Cyp120A1.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		L93 H101 R105 A254 G255 T258 L259 P317 V318 R323 Y344 P383 F384 G385 R389 C391 G393 F396 A397
Binding residue
(residue number reindexed from 1)		L83 H91 R95 A244 G245 T248 L249 P307 V308 R313 Y334 P373 F374 G375 R379 C381 G383 F386 A387
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) A254 E257 T258 L259 F384 C391 E400
Catalytic site (residue number reindexed from 1) A244 E247 T248 L249 F374 C381 E390
Enzyme Commision number 1.14.-.-
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
Biological Process
GO:0016125 sterol metabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:2ve4, PDBe:2ve4, PDBj:2ve4
PDBsum2ve4
PubMed18512957
UniProtQ59990|CP120_SYNY3 Putative cytochrome P450 120 (Gene Name=cyp120)

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