Structure of PDB 1aop Chain A Binding Site BS03
Receptor Information
>1aop Chain A (length=456) Species:
37762
(Escherichia coli B) [
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LLRCRLPGGVITTKQWQAIDKFAGENTIYGSIRLTNRQTFQFHGILPVHQ
MLHSVGLDALNDMNRNVLCTSNPYESQLHAEAYEWAKKISEHLLPTYLPR
KFKTTVVIPPQNDIDLHANDMNFVAIAENGKLVGFNLLVGGGLSIEHGNK
KTYARTASEFGYLPLEHTLAVAEAVVTTQRDWGNRTDRKNAKTKYTLERV
GVETFKAEVERRAGIKFEPIRPYEFTGRGDRIGWVKGIDDNWHLTLFIEN
GRILDYPARPLKTGLLEIAKIHKGDFRITANQNLIIAGVPESEKAKIEKI
AKESGLMNAVTPQRENSMACVSFPTCPLAMAEAERFLPSFIDNIDNLMAK
HGVSDEHIVMRVTGCPNGCGRAMLAEVGLVGKAPGRYNLHLGGNRIGTRI
PRMYKENITEPEILASLDELIGRWAKEREAGEGFGDFTVRAGIIRPVLDP
ARDLWD
Ligand information
Ligand ID
SRM
InChI
InChI=1S/C42H46N4O16.Fe/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h13-16,23-24H,3-12,17-18H2,1-2H3,(H10,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q;+2/p-2/t23?,24-,41+,42+;/m1./s1
InChIKey
DLKSSIHHLYNIKN-MWBYXLBFSA-L
SMILES
Software
SMILES
OpenEye OEToolkits 2.0.7
C[C@@]1(C(C2=[N]3C1=Cc4c(c(c5n4[Fe]36N7C(=C5)C(=C(C7=CC8=[N]6C(=C2)[C@@](C8CCC(=O)O)(C)CC(=O)O)CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O
ACDLabs 10.04
O=C(O)CCC=6C7=Cc1c(c(c2n1[Fe]84N5C(=CC3=C(CCC(=O)O)C(C(=C2)N34)(C)CC(=O)O)C(C(=C5C=C(C=6CC(=O)O)N78)CCC(=O)O)(C)CC(=O)O)CC(=O)O)CCC(=O)O
OpenEye OEToolkits 2.0.7
CC1(C(C2=[N]3C1=Cc4c(c(c5n4[Fe]36N7C(=C5)C(=C(C7=CC8=[N]6C(=C2)C(C8CCC(=O)O)(C)CC(=O)O)CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O
CACTVS 3.385
C[C@]1(CC(O)=O)[C@@H](CCC(O)=O)C2=NC1=CC3=NC(=Cc4n5[Fe][N@@]6C(=C2)C(=C(CCC(O)=O)C6=Cc5c(CCC(O)=O)c4CC(O)=O)CC(O)=O)[C@@](C)(CC(O)=O)[C@@H]3CCC(O)=O
CACTVS 3.385
C[C]1(CC(O)=O)[CH](CCC(O)=O)C2=NC1=CC3=NC(=Cc4n5[Fe][N]6C(=C2)C(=C(CCC(O)=O)C6=Cc5c(CCC(O)=O)c4CC(O)=O)CC(O)=O)[C](C)(CC(O)=O)[CH]3CCC(O)=O
Formula
C42 H44 Fe N4 O16
Name
SIROHEME
ChEMBL
DrugBank
ZINC
PDB chain
1aop Chain A Residue 580 [
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Receptor-Ligand Complex Structure
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PDB
1aop
Sulfite reductase structure at 1.6 A: evolution and catalysis for reduction of inorganic anions.
Resolution
1.6 Å
Binding residue
(original residue number in PDB)
R83 R113 T115 N116 R117 Q121 H123 R214 K215 K217 G256 S258 Q396 C434 V435 T439 C440 N481 G482 C483 R485
Binding residue
(residue number reindexed from 1)
R3 R33 T35 N36 R37 Q41 H43 R100 K101 K103 G142 S144 Q282 C320 V321 T325 C326 N367 G368 C369 R371
Annotation score
1
Enzymatic activity
Catalytic site (original residue number in PDB)
R83 R153 K215 K217 A394 C434 C440 C479 C483
Catalytic site (residue number reindexed from 1)
R3 R65 K101 K103 A280 C320 C326 C365 C369
Enzyme Commision number
1.8.1.2
: assimilatory sulfite reductase (NADPH).
Gene Ontology
Molecular Function
GO:0004783
sulfite reductase (NADPH) activity
GO:0016491
oxidoreductase activity
GO:0020037
heme binding
GO:0050661
NADP binding
GO:0051536
iron-sulfur cluster binding
GO:0051539
4 iron, 4 sulfur cluster binding
Biological Process
GO:0008652
amino acid biosynthetic process
Cellular Component
GO:0009337
sulfite reductase complex (NADPH)
View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB
RCSB:1aop
,
PDBe:1aop
,
PDBj:1aop
PDBsum
1aop
PubMed
7569952
UniProt
P17846
|CYSI_ECOLI Sulfite reductase [NADPH] hemoprotein beta-component (Gene Name=cysI)
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