Structure of PDB 2xwp Chain A Binding Site BS01

Receptor Information
>2xwp Chain A (length=257) Species: 90371 (Salmonella enterica subsp. enterica serovar Typhimurium) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KKALLVVSFGTSYHDTCEKNIVACERDLAASCPDRDLFRAFTSGMIIRKL
RQRDGIDIDTPLQALQKLAAQGYQDVAIQSLHIINGDEYEKIVREVQLLR
PLFTRLTLGVPLLSSHNDYVQLMQALRQQMPSLRQTEKVVFMGHGASHHA
FAAYACLDHMMTAQRFPARVGAVESYPEVDILIDSLRDEGVTGVHLMPLM
LVAGDHAINDMASDDGDSWKMRFNAAGIPATPWLSGLGENPAIRAMFVAH
LHQALNM
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 chain2xwp Chain A Residue 1259 [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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PDB2xwp Evolution in a Family of Chelatases Facilitated by the Introduction of Active Site Asymmetry and Protein Oligomerization.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		F10 M46 H83 I84 I85 G87 D88 E89 K92 H145 G146 A147 M201 L202 V203 H207 A208
Binding residue
(residue number reindexed from 1)		F9 M45 H82 I83 I84 G86 D87 E88 K91 H144 G145 A146 M200 L201 V202 H206 A207
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:0006779 porphyrin-containing compound biosynthetic 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:2xwp, PDBe:2xwp, PDBj:2xwp
PDBsum2xwp
PubMed21173279
UniProtQ05592|CBIK_SALTY Sirohydrochlorin cobaltochelatase (Gene Name=cbiK)

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