Structure of PDB 6o5y Chain A Binding Site BS01
Receptor Information
>6o5y Chain A (length=464) Species:
9606
(Homo sapiens) [
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GLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVV
LSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARR
RLAQNGLKSFSIASDPSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRY
VVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPI
LRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHC
QEQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELD
TVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKG
FYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVI
IFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTM
KHACCEHFQMQLRS
Ligand information
Ligand ID
HEM
InChI
InChI=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-;
InChIKey
KABFMIBPWCXCRK-RGGAHWMASA-L
SMILES
Software
SMILES
OpenEye OEToolkits 1.7.6
Cc1c2n3c(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 3.385
CC1=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 12.01
C=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
Formula
C34 H32 Fe N4 O4
Name
PROTOPORPHYRIN IX CONTAINING FE;
HEME
ChEMBL
DrugBank
DB18267
ZINC
PDB chain
6o5y Chain A Residue 601 [
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Receptor-Ligand Complex Structure
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PDB
6o5y
Human Cytochrome P450 1A1 Adapts Active Site for Atypical Nonplanar Substrate.
Resolution
3.17 Å
Binding residue
(original residue number in PDB)
R106 S122 A317 T321 V382 T385 H388 I449 F450 R455 C457 I458
Binding residue
(residue number reindexed from 1)
R71 S87 A269 T273 V334 T337 H340 I401 F402 R407 C409 I410
Annotation score
1
Enzymatic activity
Catalytic site (original residue number in PDB)
T321 F450 C457
Catalytic site (residue number reindexed from 1)
T273 F402 C409
Enzyme Commision number
1.14.14.1
: unspecific monooxygenase.
4.2.1.152
: hydroperoxy icosatetraenoate dehydratase.
Gene Ontology
Molecular Function
GO:0003824
catalytic activity
GO:0004497
monooxygenase activity
GO:0005506
iron ion binding
GO:0005515
protein binding
GO:0008391
arachidonate monooxygenase activity
GO:0008395
steroid hydroxylase activity
GO:0016491
oxidoreductase activity
GO:0016679
oxidoreductase activity, acting on diphenols and related substances as donors
GO:0016705
oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
GO:0016711
flavonoid 3'-monooxygenase activity
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:0016829
lyase activity
GO:0019825
oxygen binding
GO:0019899
enzyme binding
GO:0020037
heme binding
GO:0030544
Hsp70 protein binding
GO:0032451
demethylase activity
GO:0046872
metal ion binding
GO:0051879
Hsp90 protein binding
GO:0070330
aromatase activity
GO:0070576
vitamin D 24-hydroxylase activity
GO:0101020
estrogen 16-alpha-hydroxylase activity
GO:0101021
estrogen 2-hydroxylase activity
GO:0102033
long-chain fatty acid omega-hydroxylase activity
GO:0106256
hydroperoxy icosatetraenoate dehydratase activity
GO:0120319
long-chain fatty acid omega-1 hydroxylase activity
Biological Process
GO:0001666
response to hypoxia
GO:0001676
long-chain fatty acid metabolic process
GO:0001889
liver development
GO:0002933
lipid hydroxylation
GO:0006631
fatty acid metabolic process
GO:0006694
steroid biosynthetic process
GO:0006778
porphyrin-containing compound metabolic process
GO:0006805
xenobiotic metabolic process
GO:0008202
steroid metabolic process
GO:0008210
estrogen metabolic process
GO:0009308
amine metabolic process
GO:0009404
toxin metabolic process
GO:0009410
response to xenobiotic stimulus
GO:0009624
response to nematode
GO:0009635
response to herbicide
GO:0009636
response to toxic substance
GO:0009692
ethylene metabolic process
GO:0009804
coumarin metabolic process
GO:0009812
flavonoid metabolic process
GO:0010041
response to iron(III) ion
GO:0017143
insecticide metabolic process
GO:0018894
dibenzo-p-dioxin metabolic process
GO:0018958
phenol-containing compound metabolic process
GO:0019341
dibenzo-p-dioxin catabolic process
GO:0019373
epoxygenase P450 pathway
GO:0032094
response to food
GO:0032496
response to lipopolysaccharide
GO:0033189
response to vitamin A
GO:0033595
response to genistein
GO:0035902
response to immobilization stress
GO:0042359
vitamin D metabolic process
GO:0042445
hormone metabolic process
GO:0042572
retinol metabolic process
GO:0042759
long-chain fatty acid biosynthetic process
GO:0042904
9-cis-retinoic acid biosynthetic process
GO:0043010
camera-type eye development
GO:0046209
nitric oxide metabolic process
GO:0046685
response to arsenic-containing substance
GO:0048565
digestive tract development
GO:0048771
tissue remodeling
GO:0050665
hydrogen peroxide biosynthetic process
GO:0055093
response to hyperoxia
GO:0060137
maternal process involved in parturition
GO:0070365
hepatocyte differentiation
GO:0071280
cellular response to copper ion
GO:0071407
cellular response to organic cyclic compound
GO:0097267
omega-hydroxylase P450 pathway
GO:1900087
positive regulation of G1/S transition of mitotic cell cycle
GO:1901497
response to diphenyl ether
GO:1904010
response to Aroclor 1254
GO:1904612
response to 2,3,7,8-tetrachlorodibenzodioxine
GO:1904681
response to 3-methylcholanthrene
Cellular Component
GO:0005737
cytoplasm
GO:0005739
mitochondrion
GO:0005743
mitochondrial inner membrane
GO:0005783
endoplasmic reticulum
GO:0005789
endoplasmic reticulum membrane
GO:0043231
intracellular membrane-bounded organelle
View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB
RCSB:6o5y
,
PDBe:6o5y
,
PDBj:6o5y
PDBsum
6o5y
PubMed
31757797
UniProt
P04798
|CP1A1_HUMAN Cytochrome P450 1A1 (Gene Name=CYP1A1)
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