Structure of PDB 3b0h Chain A Binding Site BS01

Receptor Information
>3b0h Chain A (length=536) Species: 4097 (Nicotiana tabacum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SERLEPRVEEKDGYWVLKEKFRQGINPAEKAKIEKEPMKLFMENGIEDLA
KISLEEIEGSKLTKDDIDVRLKWLGLFHRRKHHYGRFMMRLKLPNGVTTS
SQTRYLASVIRKYGKDGCADVTTRQNWQIRGVVLPDVPEILKGLDEVGLT
SLQSGMDNVRNPVGNPLAGIDPHEIVDTRPYTNLLSQYVTANFRGNPAVT
NLPRKWNVCVIGSHDLYEHPQINDLAYMPATKDGRFGFNLLVGGFFSPKR
CAEAVPLDAWVPADDVVPVCKAILEAYRDLGTRGNRQKTRMMWLVDELGV
EGFRAEVVKRMPQQKLDRESTEDLVQKQWERREYLGVHPQKQEGYSFVGL
HIPVGRVQADDMDELARLADEYGSGELRLTVEQNIIIPNVKNSKIEALLN
EPLLKNRFSTDPPILMKNLVACTGNQFCGKAIIETKARSMKITEEVQLLV
SITQPVRMHWTGCPNSCAQVQVADIGFMGCLTRKEGKTVEGADVYLGGRI
GSDSHLGDVYKKSVPCEDLVPIIVDLLVDNFGAVPR
Ligand information
Ligand IDSRM
InChIInChI=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
InChIKeyDLKSSIHHLYNIKN-MWBYXLBFSA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[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 10.04O=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 2.0.7CC1(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 3.385C[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 3.385C[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
FormulaC42 H44 Fe N4 O16
NameSIROHEME
ChEMBL
DrugBank
ZINC
PDB chain3b0h Chain A Residue 601 [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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PDB3b0h Structure-function relationship of assimilatory nitrite reductases from the leaf and root of tobacco based on high resolution structures
Resolution2.306 Å
Binding residue
(original residue number in PDB)		F96 R98 M107 R109 T141 T142 R143 N145 Q147 R149 R223 K224 N226 F264 F265 S266 R309 Q402 C441 T442 C447 N484 C486 Q488
Binding residue
(residue number reindexed from 1)		F77 R79 M88 R90 T122 T123 R124 N126 Q128 R130 R204 K205 N207 F245 F246 S247 R290 Q383 C422 T423 C428 N465 C467 Q469
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R109 R179 R223 K224 N226 C441 C447 G481 C482 C486 A487
Catalytic site (residue number reindexed from 1) R90 R160 R204 K205 N207 C422 C428 G462 C463 C467 A468
Enzyme Commision number 1.7.7.1: ferredoxin--nitrite reductase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0020037 heme binding
GO:0046872 metal ion binding
GO:0048307 ferredoxin-nitrite reductase activity
GO:0051536 iron-sulfur cluster binding
GO:0051539 4 iron, 4 sulfur cluster binding
Biological Process
GO:0042128 nitrate assimilation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3b0h, PDBe:3b0h, PDBj:3b0h
PDBsum3b0h
PubMed22238192
UniProtQ76KA9

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