Structure of PDB 2v4j Chain B Binding Site BS01

Receptor Information
>2v4j Chain B (length=380) Species: 882 (Nitratidesulfovibrio vulgaris str. Hildenborough) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AFISSGYNPEKPMANRITDIGPRKFDEFFPPVIAKNFGSWLYHEILEPGV
LMHVAESGDKVYTVRVGAARLMSITHIREMCDIADKYCGGHLRFTTRNNV
EFMVADEASLKALKEDLASRKFDGGSLKFPIGGTGAGVSNIVHTQGWVHC
HTPATDASGPVKAIMDEVFEDFQSMRLPAPVRISLACCINMCGAVHCSDI
GVVGIHRKPPMIDHEWTDQLCEIPLAVASCPTAAVRPTKLEIGDKKVNTI
AIKNERCMYCGNCYTMCPALPISDGEGDGVVIMVGGKVSNRISMPKFSKV
VVAYIPNEPPRWPSLTKTIKHIIEVYSANAYKYERLGEWAERIGWERFFS
LTGLEFSHHLIDDFRDPAYYTWRQSTQFKF
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)		H44 H54 R66 R94 T96 T97 R98 N100 G136 S140 R183 V289 S290 R292 R336
Binding residue
(residue number reindexed from 1)		H43 H53 R65 R93 T95 T96 R97 N99 G135 S139 R182 V288 S289 R291 R335
Annotation score1
Enzymatic activity
Enzyme Commision number 1.8.1.22: dissimilatory sulfite reductase.
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0009055 electron transfer activity
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
GO:0006790 sulfur compound metabolic process
Cellular Component
GO:0009337 sulfite reductase complex (NADPH)

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2v4j, PDBe:2v4j, PDBj:2v4j
PDBsum2v4j
PubMed18829451
UniProtP45575|DSVB_NITV2 Sulfite reductase, dissimilatory-type subunit beta (Gene Name=dsvB)

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