Structure of PDB 2v4j Chain A Binding Site BS03

Receptor Information
>2v4j Chain A (length=436) Species: 882 (Nitratidesulfovibrio vulgaris str. Hildenborough) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AKHATPKLDQLESGPWPSFVSDIKQEAAYRAANPKGLDYQVPVDCPEDLL
GVLELSYDEGETHWKHGGIVGVFGYGGGVIGRYCDQPEKFPGVAHFHTVR
VAQPSGKYYSADYLRQLCDIWDLRGSGLTNMHGSTGDIVLLGTQTPQLEE
IFFELTHNLNTDLGGSGSNLRTPESCLGKSRCEFACYDSQAACYELTMEY
QDELHRPAFPYKFKFKFDACPNGCVASIARSDFSVIGTWKDDIKIDAEAV
KAYVAGEFKPNAGAHSGRDWGKFDIEAEVVNRCPSKCMKWDGSKLSIDNK
ECVRCMHCINTMPRALHIGDERGASILCGAKAPILDGAQMGSLLVPFVAA
EEPFDEIKEVVEKIWDWWMEEGKNRERLGETMKRLSFQKLLEVTEIAPVP
QHVKEPRTNPYIFFKEEEVPGGWDRDITEYRKRHLR
Ligand information
Ligand IDSH0
InChIInChI=1S/C42H52N4O16/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/h14-16,19,21,23-26,30,45-46H,3-13,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/b29-14-,31-15-,32-16-/t19-,21-,23+,24+,25+,26-,30+,41-,42-/m0/s1
InChIKeyPTDGOSZHGZMQAZ-IIRIWOCESA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[C]1(CC(O)=O)[CH](CCC(O)=O)[CH]2NC1=CC3=N[CH](C[CH]4N=C(C=C5NC(=C2)[C](C)(CC(O)=O)[CH]5CCC(O)=O)[CH](CC(O)=O)[CH]4CCC(O)=O)C(=C3CC(O)=O)CCC(O)=O
OpenEye OEToolkits 1.7.6C[C@@]\1([C@@H](C2/C=C\3/[C@@]([C@@H](/C(=C/C4=N[C@H](C[C@H]5C(=C(C(=N5)/C=C1\N2)CC(=O)O)CCC(=O)O)[C@H]([C@@H]4CC(=O)O)CCC(=O)O)/N3)CCC(=O)O)(C)CC(=O)O)CCC(=O)O)CC(=O)O
CACTVS 3.385C[C@]/1(CC(O)=O)[C@H](CCC(O)=O)[C@@H]\2NC/1=C/C3=N[C@@H](C[C@H]4N=C(/C=C/5NC(=C\2)\[C@@](C)(CC(O)=O)[C@@H]/5CCC(O)=O)[C@@H](CC(O)=O)[C@@H]4CCC(O)=O)C(=C3CC(O)=O)CCC(O)=O
OpenEye OEToolkits 1.7.6CC1(C(C2C=C3C(C(C(=CC4=NC(CC5C(=C(C(=N5)C=C1N2)CC(=O)O)CCC(=O)O)C(C4CC(=O)O)CCC(=O)O)N3)CCC(=O)O)(C)CC(=O)O)CCC(=O)O)CC(=O)O
ACDLabs 12.01O=C(O)CCC1=C(C2=NC1CC5N=C(C=C4NC(=CC3NC(=C2)C(C)(C3CCC(=O)O)CC(=O)O)C(CC(=O)O)(C)C4CCC(=O)O)C(CC(=O)O)C5CCC(=O)O)CC(=O)O
FormulaC42 H52 N4 O16
Name3,3',3'',3'''-[(1R,2S,3S,4S,7S,8S,11S,12S,13S,16S,19S)-3,8,13,17-tetrakis(carboxylatomethyl)-8,13-dimethyl-1,2,3,4,7,8,11,12,13,16,19,20,22,24-tetradecahydroporphyrin-2,7,12,18-tetrayl]tetrapropanoate;
Sirohydrochlorin
ChEMBL
DrugBank
ZINCZINC000263620907
PDB chain2v4j Chain A Residue 503 [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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PDB2v4j The Crystal Structure of Desulfovibrio Vulgaris Dissimilatory Sulfite Reductase Bound to Dsrc Provides Novel Insights Into the Mechanism of Sulfate Respiration.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		C177 L178 C183 E184 G224 C225 N262 N311
Binding residue
(residue number reindexed from 1)		C176 L177 C182 E183 G223 C224 N261 N310
Annotation score1
Enzymatic activity
Enzyme Commision number 1.8.99.3: Transferred entry: 1.8.99.5.
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0016002 sulfite reductase activity
GO:0016491 oxidoreductase activity
GO:0018551 dissimilatory sulfite reductase activity
GO:0020037 heme binding
GO:0046872 metal ion binding
GO:0050311 sulfite reductase (ferredoxin) activity
GO:0051536 iron-sulfur cluster binding
GO:0051539 4 iron, 4 sulfur cluster binding
Biological Process
GO:0000103 sulfate assimilation
Cellular Component
GO:0009337 sulfite reductase complex (NADPH)

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2v4j, PDBe:2v4j, PDBj:2v4j
PDBsum2v4j
PubMed18829451
UniProtP45574|DSVA_NITV2 Sulfite reductase, dissimilatory-type subunit alpha (Gene Name=dsvA)

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