Structure of PDB 7d3f Chain A Binding Site BS07
Receptor Information
>7d3f Chain A (length=1369) Species:
9606
(Homo sapiens) [
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QNPISWEVQRFDGWYNNLMEHRWGSKGSRLQRLVPASYADGVYQPLGEPH
LPNPRDLSNTISRGPAGLASLRNRTVLGVFFGYHVLSDLVSVETPGCPAE
FLNIRIPPGDPMFDPDQRGDVVLPFQRSRWDPETGRSPSNPRDPANQVTG
WLDGSAIYGSSHSWSDALRSFSRGQLASGPDPAFPRDSQNPLLMWAAPDP
ATGQNGPRGLYAFGAERGNREPFLQALGLLWFRYHNLWAQRLARQHPDWE
DEELFQHARKRVIATYQNIAVYEWLPSFLQKTLPEYTGYRPFLDPSISSE
FVAASEQFLSTMVPPGVYMRNASCHFQGVINRNSSVSRALRVCNSYWSRE
HPSLQSAEDVDALLLGMASQIAEREDHVLVEDVRDFWPGPLKFSRTDHLA
SCLQRGRDLGLPSYTKARAALGLSPITRWQDINPALSRSNDTVLEATAAL
YNQDLSWLELLPGGLLESHRDPGPLFSTIVLEQFVRLRDGDRYWFENTRN
GLFSKKEIEEIRNTTLQDVLVAVINIDPSALQPNVFVWHKGDPCPQPRQL
STEGLPACAPSVVRDYFEGSGFGFGVTIGTLCCFPLVSLLSAWIVARLME
ALEWQGHKEPCRPVLVYLQPGQIRVVDGRLTVLRTIQLQPVNFVLSRTLL
LKIPKEYDLVLLFNLEEERQALVENLRGALKESIQEWELREQELMRAAVT
REQRRHLLETFFRHLFSQVLSQKVREALTCELSRAEFAESLGLKPQDMFV
ESMFSLADKDGNGYLSFREFLDILVVFMKGSPEEKSRLMFRMYDFDGNGL
ISKDEFIRMLRSFIKAQLAEVVESELTWEDFHFMLLLFTEAHREKFQRSC
LHQTVQQFKRFIENYRRHIGCVAVFYAIAGGLFLERAYYYAFAAHHTGIT
DTTRVGIILSRGTAASISFMFSYILLTMCRNLITFLRETFLNRYVPFDAA
VDFHRLIASTAIVLTVLHSVGHVVNVYLFSISPLSVLSCLFPGLFHDDGS
EFPQKYYWWFFQTVPGLTGVVLLLILAIMYVFASHHFRRRSFRGFWLTHH
LYILLYVLLIIHGSFALIQLPRFHIFFLVPAIIYGGDKLVSLSRKKVEIS
VVKAELLPSGVTHLRFQRPQGFEYKSGQWVRIACLALGTTEYHPFTLTSA
PHEDTLSLHIRAAGPWTTRLREIYSAPTYPKLYLDGPFGEGHQEWHKFEV
SVLVGGGIGVTPFASILKDLVFKSSVSCQVFCKKIYFIWVTRTQRQFEWL
ADIIREVEENDHQDLVSVHIYITQLAEKFDLRTTMLYICERHFQKVLNRS
LFTGLRSITHFGRPPFEPFFNSLQEVHPQVRKIGVFSCGPPGMTKNVEKA
CQLINRQDRTHFSHHYENF
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
7d3f Chain A Residue 1602 [
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Receptor-Ligand Complex Structure
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PDB
7d3f
Structures of human dual oxidase 1 complex in low-calcium and high-calcium states.
Resolution
2.6 Å
Binding residue
(original residue number in PDB)
A1090 I1093 F1097 H1144 H1148 P1191 G1195 L1199 L1202 L1235 H1238 G1239 A1242 L1243 I1244 P1247 R1248 F1249
Binding residue
(residue number reindexed from 1)
A914 I917 F921 H968 H972 P1015 G1019 L1023 L1026 L1059 H1062 G1063 A1066 L1067 I1068 P1071 R1072 F1073
Annotation score
1
Enzymatic activity
Enzyme Commision number
1.11.1.-
1.6.3.1
: NAD(P)H oxidase (H2O2-forming).
Gene Ontology
Molecular Function
GO:0004601
peroxidase activity
GO:0005509
calcium ion binding
GO:0016491
oxidoreductase activity
GO:0020037
heme binding
Biological Process
GO:0006979
response to oxidative stress
View graph for
Molecular Function
View graph for
Biological Process
External links
PDB
RCSB:7d3f
,
PDBe:7d3f
,
PDBj:7d3f
PDBsum
7d3f
PubMed
33420071
UniProt
Q9NRD9
|DUOX1_HUMAN Dual oxidase 1 (Gene Name=DUOX1)
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