Structure of PDB 6csd Chain B Binding Site BS02

Receptor Information
>6csd Chain B (length=454) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GKLPPGPFQNTPYCFDQLRRRFGDVFSLQLAWTPVVVLNGLAAVREALVT
HGEDTADRPPVPITQILGFGPRSQGVFLARYGPAWREQRRFSVSTLRNLG
LGKKSLEQWVTEEAACLCAAFANHSGRPFRPNGLLDKAVSNVIASLTCGR
RFEYDDPRFLRLLDLAQEGLKEESGFLREVLNAVPVLLHIPALAGKVLRF
QKAFLTQLDELLTEHRMTWDPAQPPRDLTEAFLAEMEKAKGNPESSFNDE
NLRIVVADLFSAGMETTSTTLAWGLLLMILHPDVQRRVQQEIDDVIGQVR
RPEMGDQAHMPYTTAVIHEVQRFGDIVPLGVTHMTSRDIEVQGFRIPKGT
TLITNLSSVLKDEAVWEKPFRFHPEHFLDAQGHFVKPEAFLPFSAGRRAC
LGEPLARMELFLFFTSLLQHFSFSVPTGQPRPSHHGVFAFLVSPSPYELC
AVPR
Ligand information
Ligand IDPN0
InChIInChI=1S/C18H21N3O5S2/c1-18(2)16(17(22)20-23)21(11-12-27-18)28(24,25)15-5-3-13(4-6-15)26-14-7-9-19-10-8-14/h3-10,16,23H,11-12H2,1-2H3,(H,20,22)/t16-/m0/s1
InChIKeyYKPYIPVDTNNYCN-INIZCTEOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC1(C(N(CCS1)S(=O)(=O)c2ccc(cc2)Oc3ccncc3)C(=O)NO)C
ACDLabs 12.01O=S(=O)(N1C(C(=O)NO)C(SCC1)(C)C)c3ccc(Oc2ccncc2)cc3
CACTVS 3.370CC1(C)SCCN([C@H]1C(=O)NO)[S](=O)(=O)c2ccc(Oc3ccncc3)cc2
OpenEye OEToolkits 1.7.0CC1([C@@H](N(CCS1)S(=O)(=O)c2ccc(cc2)Oc3ccncc3)C(=O)NO)C
CACTVS 3.370CC1(C)SCCN([CH]1C(=O)NO)[S](=O)(=O)c2ccc(Oc3ccncc3)cc2
FormulaC18 H21 N3 O5 S2
NamePrinomastat;
(3S)-N-hydroxy-2,2-dimethyl-4-{[4-(pyridin-4-yloxy)phenyl]sulfonyl}thiomorpholine-3-carboxamide
ChEMBLCHEMBL75094
DrugBankDB05100
ZINCZINC000000580328
PDB chain6csd Chain B Residue 602 [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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PDB6csd Characteristic conformational changes on the distal and proximal surfaces of cytochrome P450 2D6 in response to substrate binding
Resolution2.391 Å
Binding residue
(original residue number in PDB)		L110 F120 L213 E216 Q244 A300 D301 S304 A305 E308 T309 F483
Binding residue
(residue number reindexed from 1)		L67 F77 L170 E173 Q201 A257 D258 S261 A262 E265 T266 F440
Annotation score1
Enzymatic activity
Enzyme Commision number 1.14.14.-
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0005506 iron ion binding
GO:0016491 oxidoreductase activity
GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
GO:0016712 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, reduced flavin or flavoprotein as one donor, and incorporation of one atom of oxygen
GO:0020037 heme binding
GO:0046872 metal ion binding
GO:0062187 anandamide 8,9 epoxidase activity
GO:0062188 anandamide 11,12 epoxidase activity
GO:0062189 anandamide 14,15 epoxidase activity
Biological Process
GO:0006631 fatty acid metabolic process
GO:0006805 xenobiotic metabolic process
GO:0008202 steroid metabolic process
GO:0008203 cholesterol metabolic process
GO:0008210 estrogen metabolic process
GO:0009804 coumarin metabolic process
GO:0009820 alkaloid metabolic process
GO:0009822 alkaloid catabolic process
GO:0016098 monoterpenoid metabolic process
GO:0019369 arachidonate metabolic process
GO:0033076 isoquinoline alkaloid metabolic process
GO:0042178 xenobiotic catabolic process
GO:0042572 retinol metabolic process
GO:0042759 long-chain fatty acid biosynthetic process
GO:0051100 negative regulation of binding
GO:0070989 oxidative demethylation
GO:0090350 negative regulation of cellular organofluorine metabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005783 endoplasmic reticulum
GO:0005789 endoplasmic reticulum membrane
GO:0016020 membrane
GO:0043231 intracellular membrane-bounded organelle

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6csd, PDBe:6csd, PDBj:6csd
PDBsum6csd
PubMed
UniProtP10635|CP2D6_HUMAN Cytochrome P450 2D6 (Gene Name=CYP2D6)

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