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Structure of PDB 2ve3 Chain A Binding Site BS02

Receptor Information
>2ve3 Chain A (length=435) Species: 1148 (Synechocystis sp. PCC 6803) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NSLPIPPGDFGLPWLGETLNFLNDGDFGKKRQQQFGPIFKTRLFGKNVIF
ISGALANRFLFTKEQETFQATWPLSTRILLGPNALATQMGEIHRSRRKIL
YQAFLPRTLDSYLPKMDGIVQGYLEQWGKANEVIWYPQLRRMTFDVAATL
FMGEKVSQNPQLFPWFETYIQGLFSLPIPLPNTLFGKSQRARALLLAELE
KIIKARQQQPPSEEDALGILLAARDDNNQPLSLPELKDQILLLLFAGHET
LTSALSSFCLLLGQHSDIRERVRQEQNKLQLSQELTAETLKKMPYLDQVL
QEVLRLIPPVGGGFRELIQDCQFQGFHFPKGWLVSYQISQTHADPDLYPD
PEKFDPERFTPDGSATHNPPFAHVPFGGGLRECLGKEFARLEMKLFATRL
IQQFDWTLLPGQNLELVVTPSPRPKDNLRVKLHSL
Ligand information
Ligand IDREA
InChIInChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+
InChIKeySHGAZHPCJJPHSC-YCNIQYBTSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C
CACTVS 3.385CC1=C(\C=C\C(C)=C\C=C\C(C)=C\C(O)=O)C(C)(C)CCC1
CACTVS 3.385CC1=C(C=CC(C)=CC=CC(C)=CC(O)=O)C(C)(C)CCC1
OpenEye OEToolkits 1.7.6CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C
ACDLabs 12.01C1(CCCC(=C1\C=C\C(=C\C=C\C(=C\C(=O)O)C)C)C)(C)C
FormulaC20 H28 O2
NameRETINOIC ACID
ChEMBLCHEMBL38
DrugBankDB00755
ZINCZINC000012358651
PDB chain2ve3 Chain A Residue 1445 [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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PDB2ve3 Crystal Structures of Substrate-Free and Retinoic Acid-Bound Cyanobacterial Cytochrome P450 Cyp120A1.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		F29 W80 F182 F253 G319 G320 Q345
Binding residue
(residue number reindexed from 1)		F21 W72 F174 F245 G311 G312 Q337
Annotation score4
Binding affinityMOAD: Kd<1uM
Enzymatic activity
Catalytic site (original residue number in PDB) A254 E257 T258 L259 F384 C391 E400
Catalytic site (residue number reindexed from 1) A246 E249 T250 L251 F376 C383 E392
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:2ve3, PDBe:2ve3, PDBj:2ve3
PDBsum2ve3
PubMed18512957
UniProtQ59990|CP120_SYNY3 Putative cytochrome P450 120 (Gene Name=cyp120)

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