Structure of PDB 3sxq Chain B Binding Site BS06

Receptor Information
>3sxq Chain B (length=517) Species: 108010 (Thioalkalivibrio paradoxus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LKPVDALQCYDCHTQIEDMHVVGKHATVNCVHCHDATEHVETASARRMGE
RPVTHTSPEACASCHTAQFNSFASVRHESHPREEKANPRSRSPKFDTLIG
AHGFSLEHAEPRSHAFMLVDHFIVDRAYGGRFQYKSWQNVTDGLGAVRGA
WTVIEDMDPTTSDQRRFLAQTATAANPVCLNCKTQDHILDWAYMGDEHDA
AKWARTSKVVDFARDLHHPVNCYMCHDPHSTEPRVVRDALIHAVVDQGLG
TYPYDEAKSEHVTLTPVTFQRGGEDFRKIGLLNVADSNLMCGQCHVEYNC
NPGFQQSDGAPVGMDDRRTNHFFWANVFDYAEAAKEIDFFDFTHVTTGAP
LPKLQHPELETFWGSTHERNGVTCADCHMPRVKLENGKEYTMHSPRTPRD
MMNRACLNCHDGWTEAEAEYAIDYIKNYTHGKIMKAEFWLARMIDLFPVA
KRAGVSEDVLNEVRALHYDAHLHWEWWTAENSVGFHNPDQARESLMKSIT
KSKEGVGKLDAAIDAAV
Ligand information
Ligand IDHEC
InChIInChI=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-;
InChIKeyHXQIYSLZKNYNMH-LJNAALQVSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=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 1.5.0CC=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 3.341C\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 3.341CC=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
FormulaC34 H34 Fe N4 O4
NameHEME C
ChEMBL
DrugBank
ZINC
PDB chain3sxq Chain B Residue 1002 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3sxq Comparative structural and functional analysis of two octaheme nitrite reductases from closely related Thioalkalivibrio species.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		H18 I21 H25 C35 C38 H39 T59 L194 Y228 P233 H234 R239 F274 R276 R282
Binding residue
(residue number reindexed from 1)		H13 I16 H20 C30 C33 H34 T54 L189 Y223 P228 H229 R234 F269 R271 R277
Annotation score1
Enzymatic activity
Enzyme Commision number 1.7.2.2: nitrite reductase (cytochrome; ammonia-forming).
Gene Ontology
Molecular Function
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
Cellular Component
GO:0030288 outer membrane-bounded periplasmic space
GO:0042597 periplasmic space

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3sxq, PDBe:3sxq, PDBj:3sxq
PDBsum3sxq
PubMed22935005
UniProtE7EDQ7

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