Structure of PDB 1uc4 Chain E Binding Site BS01

Receptor Information
>1uc4 Chain E (length=176) Species: 571 (Klebsiella oxytoca) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FLTEVGEARQGTQQDEVIIAVGPAFGLAQTVNIVGIPHKSILREVIAGIE
EEGIKARVIRCFKSSDVAFVAVEGNRLSGSGISIGIQSKGTTVIHQQGLP
PLSNLELFPQAPLLTLETYRQIGKNAARYAKRESPQPVPTLNDQMARPKY
QAKSAILHIKETKYVVTGKNPQELRV
Ligand information
Ligand IDCNC
InChIInChI=1S/C62H90N13O14P.CN.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-2;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;/q;;+3/p-1/t31-,34-,35-,36-,37+,41-,52-,53-,56?,57+,59-,60+,61+,62+;;/m1../s1
InChIKeySYZBZQWSWIJYAR-UVKKECPRSA-M
SMILES
SoftwareSMILES
CACTVS 3.385C[CH](CNC(=O)CC[C]1(C)[CH](CC(N)=O)[CH]2[N]([Co++]C#N)C1=C(C)C3=NC(=CC4=NC(=C(C)C5=N[C]2(C)[C](C)(CC(N)=O)[CH]5CCC(N)=O)[C](C)(CC(N)=O)[CH]4CCC(N)=O)C(C)(C)[CH]3CCC(N)=O)O[P](O)(=O)O[CH]6[CH](O)[CH](O[CH]6CO)n7cnc8cc(C)c(C)cc78
CACTVS 3.385C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2[N@@]([Co++]C#N)C1=C(C)C3=NC(=CC4=NC(=C(C)C5=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)C(C)(C)[C@@H]3CCC(N)=O)O[P](O)(=O)O[C@H]6[C@@H](O)[C@H](O[C@@H]6CO)n7cnc8cc(C)c(C)cc78
ACDLabs 12.01NC(=O)CC1(C)C2=C(C)C=3C(CCC(N)=O)C(C)(CC(N)=O)C4(C)N=3[Co+2]35(C#N)N2=C(C=C2n3c(C(CCC(N)=O)C2(C)C)c(C)c2n5C4C(CC(N)=O)C2(C)CCC(=O)NCC(C)OP(=O)(O)OC2C(CO)OC(n3cnc4cc(C)c(C)cc43)C2O)C1CCC(N)=O
OpenEye OEToolkits 2.0.7Cc1cc2c(cc1C)n(cn2)C3C(C(C(O3)CO)OP(=O)(O)OC(C)CNC(=O)CCC4(C(C5C6(C(C(C7=[N]6[Co+2]89(N5C4=C(C1=[N]8C(=CC2=[N]9C(=C7C)C(C2CCC(=O)N)(C)CC(=O)N)C(C1CCC(=O)N)(C)C)C)C#N)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O
OpenEye OEToolkits 2.0.7Cc1cc2c(cc1C)n(cn2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)O[P@@](=O)(O)O[C@H](C)CNC(=O)CC[C@@]4([C@H](C5[C@]6([C@@]([C@@H](C7=[N]6[Co+2]89(N5C4=C(C1=[N]8C(=CC2=[N]9C(=C7C)[C@@]([C@@H]2CCC(=O)N)(C)CC(=O)N)C([C@@H]1CCC(=O)N)(C)C)C)C#N)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O
FormulaC63 H89 Co N14 O14 P
NameCYANOCOBALAMIN
ChEMBL
DrugBank
ZINC
PDB chain1uc4 Chain E Residue 3601 [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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PDB1uc4 Structural rationalization for the lack of stereospecificity in coenzyme B12-dependent diol dehydratase
Resolution1.8 Å
Binding residue
(original residue number in PDB)		D112 K135 T137 L148 L153 P155 Q156 A157 Y196 S200
Binding residue
(residue number reindexed from 1)		D66 K89 T91 L102 L107 P109 Q110 A111 Y150 S154
Annotation score1
Enzymatic activity
Enzyme Commision number 4.2.1.28: propanediol dehydratase.
Gene Ontology
Molecular Function
GO:0016829 lyase activity
GO:0050215 propanediol dehydratase activity

View graph for
Molecular Function
External links
PDB RCSB:1uc4, PDBe:1uc4, PDBj:1uc4
PDBsum1uc4
PubMed12684496
UniProtQ59471

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