Structure of PDB 8i57 Chain A Binding Site BS01

Receptor Information
>8i57 Chain A (length=120) Species: 243232 (Methanocaldococcus jannaschii DSM 2661) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEALVLVGHGSRLPYSKELLVKLAEKVKERNLFPIVEIGLMEFSEPTIPQ
AVKKAIEQGAKRIIVVPVFLAHGIHTTRDIPRLLGLIELEIPEDVEIIYR
EPIGADDRIVDIIIDRAFGR
Ligand information
Ligand IDUP3
InChIInChI=1S/C40H38N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-27-19(3-7-35(49)50)22(10-38(55)56)30(43-27)15-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)16-31-23(11-39(57)58)18(2-6-34(47)48)26(42-31)13-25(17)41-29/h13-16,41,44H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/b25-13?,26-13-,27-14-,28-15?,29-14-,30-15-,31-16-,32-16-
InChIKeyVZVFNUAIRVUCEW-XFMUOGEMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1c2c(c(c([nH]2)cc3nc(cc4c(c(c([nH]4)cc5nc1C(=C5CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)C(=C3CCC(=O)O)CC(=O)O)CC(=O)O)CCC(=O)O
ACDLabs 10.04O=C(O)CC1=C(c3nc1cc5nc(cc2nc(C(=C2CC(=O)O)CCC(=O)O)cc4c(c(c(c3)n4)CC(=O)O)CCC(=O)O)c(c5CCC(=O)O)CC(=O)O)CCC(=O)O
CACTVS 3.341OC(=O)CCc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(CCC(O)=O)c5CC(O)=O)c(CC(O)=O)c4CCC(O)=O)c(CC(O)=O)c3CCC(O)=O)c1CC(O)=O
FormulaC40 H38 N4 O16
Name3,3',3'',3'''-[3,8,13,17-tetrakis(carboxymethyl)porphyrin-2,7,12,18-tetrayl]tetrapropanoic acid
ChEMBL
DrugBank
ZINC
PDB chain8i57 Chain B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8i57 Substrate selectivity of CfbA
Resolution2.81 Å
Binding residue
(original residue number in PDB)		H9 S11 F43 F69 L70 A71 G73 I74 H75
Binding residue
(residue number reindexed from 1)		H9 S11 F43 F69 L70 A71 G73 I74 H75
Annotation score2
Enzymatic activity
Enzyme Commision number 4.99.1.11: sirohydrochlorin nickelchelatase.
4.99.1.3: sirohydrochlorin cobaltochelatase.
Gene Ontology
Molecular Function
GO:0016151 nickel cation binding
GO:0016829 lyase activity
GO:0016852 sirohydrochlorin cobaltochelatase activity
GO:0046872 metal ion binding
GO:0050897 cobalt ion binding
Biological Process
GO:0009236 cobalamin biosynthetic process
GO:0015948 methanogenesis
GO:0019251 anaerobic cobalamin biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:8i57, PDBe:8i57, PDBj:8i57
PDBsum8i57
PubMed
UniProtQ58380|CFBA_METJA Sirohydrochlorin cobaltochelatase (Gene Name=cbiX)

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