Structure of PDB 1i1h Chain A Binding Site BS01

Receptor Information
>1i1h Chain A (length=209) Species: 43306 (Pseudomonas denitrificans (nom. rej.)) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PEYDYIRDGNAIYERSFAIIRAEADLSRFSEEEADLAVRMVHACGSVEAT
RQFVFSPDFVSSARAALKAGAPILCDAEMVAHGVTRARLPAGNEVICTLR
DPRTPALAAEIGNTRSAAALKLWSERLAGSVVAIGNAPTALFFLLEMLRD
GAPKPAAILGMPVGFVGAAESKDALAENSYGVPFAIVRGRLGGSAMTAAA
LNSLARPGL
Ligand information
Ligand IDCOJ
InChIInChI=1S/C45H60N4O14/c1-21-36-24(10-13-30(52)53)41(3,4)28(47-36)18-27-23(9-12-29(50)51)43(6,19-34(60)61)39(46-27)22(2)37-25(11-14-31(54)55)44(7,20-35(62)63)45(8,49-37)40-26(17-33(58)59)42(5,38(21)48-40)16-15-32(56)57/h18,23-26,40,49H,9-17,19-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/b27-18-,36-21-,37-22-/t23-,24+,25-,26+,40-,42-,43+,44+,45+/m1/s1
InChIKeyMYMATQFDUQLSCD-ZPZWDRINSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC1=C2N[C](C)([CH]3N=C(C(=C4N=C(C=C5N=C1[C](C)(CC(O)=O)[CH]5CCC(O)=O)C(C)(C)[CH]4CCC(O)=O)C)[C](C)(CCC(O)=O)[CH]3CC(O)=O)[C](C)(CC(O)=O)[CH]2CCC(O)=O
OpenEye OEToolkits 1.5.0C/C/1=C/2\[C@H]([C@]([C@@](N2)([C@H]3[C@@H]([C@@](C(=N3)/C(=C\4/[C@@H](C(C(=N4)\C=C/5\[C@H]([C@](C1=N5)(C)CC(=O)O)CCC(=O)O)(C)C)CCC(=O)O)/C)(C)CCC(=O)O)CC(=O)O)C)(C)CC(=O)O)CCC(=O)O
CACTVS 3.341C\C1=C/2N[C@@](C)([C@@H]3N=C(/C(=C/4N=C(\C=C5/N=C1[C@@](C)(CC(O)=O)[C@@H]5CCC(O)=O)C(C)(C)[C@H]/4CCC(O)=O)C)[C@](C)(CCC(O)=O)[C@H]3CC(O)=O)[C@@](C)(CC(O)=O)[C@@H]/2CCC(O)=O
OpenEye OEToolkits 1.5.0CC1=C2C(C(C(N2)(C3C(C(C(=N3)C(=C4C(C(C(=N4)C=C5C(C(C1=N5)(C)CC(=O)O)CCC(=O)O)(C)C)CCC(=O)O)C)(C)CCC(=O)O)CC(=O)O)C)(C)CC(=O)O)CCC(=O)O
FormulaC45 H60 N4 O14
NameHYDROGENOBYRINIC ACID
ChEMBL
DrugBank
ZINCZINC000263620777
PDB chain1i1h Chain A Residue 1121 [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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PDB1i1h Crystal structure of precorrin-8x methyl mutase.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		I13 Y14 S17 R40 H43 A44 G84 T86 S195 A196 A200 N203
Binding residue
(residue number reindexed from 1)		I12 Y13 S16 R39 H42 A43 G83 T85 S194 A195 A199 N202
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) H43
Catalytic site (residue number reindexed from 1) H42
Enzyme Commision number 5.4.99.61: precorrin-8X methylmutase.
Gene Ontology
Molecular Function
GO:0016853 isomerase activity
GO:0016993 precorrin-8X methylmutase activity
Biological Process
GO:0009236 cobalamin biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1i1h, PDBe:1i1h, PDBj:1i1h
PDBsum1i1h
PubMed11470433
UniProtP21638|COBH_SINSX Precorrin-8X methylmutase (Gene Name=cobH)

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