Structure of PDB 2xwq Chain C Binding Site BS01

Receptor Information
>2xwq Chain C (length=126) Species: 2234 (Archaeoglobus fulgidus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GMRRGLVIVGHGSQLNHYREVMELHRKRIEESGAFDEVKIAFAARKRRPM
PDEAIREMNCDIIYVVPLFISYGLHVTEDLPDLLGFPRGRGIKEGEFEGK
KVVICEPIGEDYFVTYAILNSVFRIG
Ligand information
Ligand IDSIR
InChIInChI=1S/C42H46N4O16.Co/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;/h13-16,23-24H,3-12,17-18H2,1-2H3,(H10,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q;+6/p-2/t23-,24-,41+,42+;/m1./s1
InChIKeyOLKORPGWPQXDAV-QIISWYHFSA-L
SMILES
SoftwareSMILES
CACTVS 3.385C[C]1(CC(O)=O)[CH](CCC(O)=O)C2=[N+]3C1=CC4=[N+]5C(=Cc6n7c(C=C8[N](C(=C2)C(=C8CCC(O)=O)CC(O)=O)[Co++]357)c(CCC(O)=O)c6CC(O)=O)[C](C)(CC(O)=O)[CH]4CCC(O)=O
OpenEye OEToolkits 2.0.7CC1(c2cc3c(c(c4n3[Co+2]56[n+]2c(cc7[n+]5c(cc8n6c(c4)c(c8CC(=O)O)CCC(=O)O)C(C7(C)CC(=O)O)CCC(=O)O)C1CCC(=O)O)CCC(=O)O)CC(=O)O)CC(=O)O
OpenEye OEToolkits 2.0.7C[C@]1(c2cc3c(c(c4n3[Co+2]56[n+]2c(cc7[n+]5c(cc8n6c(c4)c(c8CC(=O)O)CCC(=O)O)[C@H]([C@]7(C)CC(=O)O)CCC(=O)O)[C@H]1CCC(=O)O)CCC(=O)O)CC(=O)O)CC(=O)O
ACDLabs 14.52O=C(O)CC1=C(CCC(=O)O)c2cc3c(CCC(=O)O)c(CC(=O)O)c4cc5[n+]6c(cc7[n+]8=C(C=C1n2[Co+2]68n43)C(CCC(=O)O)C7(C)CC(=O)O)C(CCC(=O)O)C5(C)CC(=O)O
CACTVS 3.385C[C@]1(CC(O)=O)[C@H](CCC(O)=O)C2=[N@@+]3C1=CC4=[N@@+]5C(=Cc6n7c(C=C8[N@](C(=C2)C(=C8CCC(O)=O)CC(O)=O)[Co@@++]357)c(CCC(O)=O)c6CC(O)=O)[C@@](C)(CC(O)=O)[C@@H]4CCC(O)=O
FormulaC42 H44 Co N4 O16
NameCOBALT SIROHYDROCHLORIN
ChEMBL
DrugBank
ZINC
PDB chain2xwq Chain D Residue 1126 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2xwq Evolution in a Family of Chelatases Facilitated by the Introduction of Active Site Asymmetry and Protein Oligomerization.
Resolution2.01 Å
Binding residue
(original residue number in PDB)		H10 Q13 Y17 R44 R46 I69 S70 G72 L73 H74
Binding residue
(residue number reindexed from 1)		H11 Q14 Y18 R45 R47 I70 S71 G73 L74 H75
Annotation score2
Enzymatic activity
Enzyme Commision number 4.99.1.3: sirohydrochlorin cobaltochelatase.
Gene Ontology
Molecular Function
GO:0016829 lyase activity
GO:0016852 sirohydrochlorin cobaltochelatase activity
GO:0046872 metal ion binding
GO:0046906 tetrapyrrole binding
GO:0050897 cobalt ion binding
Biological Process
GO:0009236 cobalamin biosynthetic process
GO:0019251 anaerobic cobalamin biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2xwq, PDBe:2xwq, PDBj:2xwq
PDBsum2xwq
PubMed21173279
UniProtO29537|CBIX_ARCFU Sirohydrochlorin cobaltochelatase (Gene Name=cbiX)

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