Structure of PDB 3sxq Chain A Binding Site BS04

Receptor Information
>3sxq Chain A (length=519) Species: 108010 (Thioalkalivibrio paradoxus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QLKPVDALQCYDCHTQIEDMHVVGKHATVNCVHCHDATEHVETASARRMG
ERPVTHTSPEACASCHTAQFNSFASVRHESHPREEKANPRSRSPKFDTLI
GAHGFSLEHAEPRSHAFMLVDHFIVDRAYGGRFQYKSWQNVTDGLGAVRG
AWTVIEDMDPTTSDQRRFLAQTATAANPVCLNCKTQDHILDWAYMGDEHD
AAKWARTSKVVDFARDLHHPVNCYMCHDPHSTEPRVVRDALIHAVVDQGL
GTYPYDEAKSEHVTLTPVTFQRGGEDFRKIGLLNVADSNLMCGQCHVEYN
CNPGFQQSDGAPVGMDDRRTNHFFWANVFDYAEAAKEIDFFDFTHVTTGA
PLPKLQHPELETFWGSTHERNGVTCADCHMPRVKLENGKEYTMHSPRTPR
DMMNRACLNCHDGWTEAEAEYAIDYIKNYTHGKIMKAEFWLARMIDLFPV
AKRAGVSEDVLNEVRALHYDAHLHWEWWTAENSVGFHNPDQARESLMKSI
TKSKEGVGKLDAAIDAAVA
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 A Residue 1007 [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)		H300 E363 L364 F367 H372 T378 C379 C382 H383 T402 R404 I427 K431 N486 S487 F490 H491
Binding residue
(residue number reindexed from 1)		H296 E359 L360 F363 H368 T374 C375 C378 H379 T398 R400 I423 K427 N482 S483 F486 H487
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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