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Structure of PDB 2ot4 Chain B Binding Site BS07

Receptor Information >2ot4 Chain B (length=520) Species: 186931 (Thioalkalivibrio nitratireducens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] NLKPVDAMQCFDCHTQIEDMHTVGKHATVNCVHCHDATEHVETASSRRMG ERPVTRMDLEACATCHTAQFNSFVEVRHESHPRLEKATPTSRSPMFDKLI AGHGFAFEHAEPRSHAFMLVDHFVVDRAYGGRFQFKNWQKVTDGMGAVRG AWTVLTDADPESSDQRRFLSQTATAANPVCLNCKTQDHILDWAYMGDEHE AAKWSRTSEVVEFARDLNHPLNCFMCHDPHSAGPRVVRDGLINAVVDRGL GTYPHDPVKSEQQGMTKVTFQRGREDFRAIGLLDTADSNVMCAQCHVEYN CNPGYQLSDGSRVGMDDRRANHFFWANVFDYKEAAQEIDFFDFRHATTGA ALPKLQHPEAETFWGSVHERNGVACADCHMPKVQLENGKVYTSHSQRTPR DMMGQACLNCHAEWTEDQALYAIDYIKNYTHGKIVKSEYWLAKMIDLFPV AKRAGVSEDVLNEARELHYDAHLYWEWWTAENSVGFHNPDQARESLMTSI SKSKEAVSLLNDAIDAQVAS

Ligand information Ligand ID HEC 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,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-; InChIKey HXQIYSLZKNYNMH-LJNAALQVSA-N SMILES Software SMILES ACDLabs 10.04 O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C OpenEye OEToolkits 1.5.0 CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C CACTVS 3.341 C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C CACTVS 3.341 CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C Formula C34 H34 Fe N4 O4 Name HEME C ChEMBL DrugBank ZINC PDB chain 2ot4 Chain B Residue 1002 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure summary [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] PDB 2ot4 High-resolution structural analysis of a novel octaheme cytochrome c nitrite reductase from the haloalkaliphilic bacterium Thioalkalivibrio nitratireducens. Resolution 1.5 Å Binding residue (original residue number in PDB) C14 F15 H18 I21 H25 C35 C38 H39 T59 I193 L194 F228 P233 H234 R239 F274 R276 R282 Binding residue (residue number reindexed from 1) C10 F11 H14 I17 H21 C31 C34 H35 T55 I189 L190 F224 P229 H230 R235 F270 R272 R278 Annotation score 1

Enzymatic activity Enzyme Commision number 1.7.2.2: nitrite reductase (cytochrome; ammonia-forming).

Gene Ontology Molecular Function GO:0005509 calcium ion binding GO:0016491 oxidoreductase activity GO:0020037 heme binding GO:0042279 nitrite reductase (cytochrome, ammonia-forming) activity GO:0046872 metal ion binding

	Biological Process
GO:0019645	anaerobic electron transport chain
GO:0042128	nitrate assimilation
GO:0097164	ammonium ion metabolic process

	Cellular Component
GO:0030288	outer membrane-bounded periplasmic space
GO:0042597	periplasmic space

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