Structure of PDB 1ccw Chain A Binding Site BS01

Receptor Information
>1ccw Chain A (length=137) Species: 1494 (Clostridium cochlearium) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEKKTIVLGVIGSDCHAVGNKILDHAFTNAGFNVVNIGVLSPQELFIKAA
IETKADAILVSSLYGQGEIDCKGLRQKCDEAGLEGILLYVGGNIVVGKQH
WPDVEKRFKDMGYDRVYAPGTPPEVGIADLKKDLNIE
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 chain1ccw Chain A Residue 800 [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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PDB1ccw Glutamate mutase from Clostridium cochlearium: the structure of a coenzyme B12-dependent enzyme provides new mechanistic insights
Resolution1.6 Å
Binding residue
(original residue number in PDB)		D14 C15 H16 A17 G19 I22 S61 L63 Y64 G65 G91 G92 N93 V95 Y117 T121 P123
Binding residue
(residue number reindexed from 1)		D14 C15 H16 A17 G19 I22 S61 L63 Y64 G65 G91 G92 N93 V95 Y117 T121 P123
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) V10 D14 H16
Catalytic site (residue number reindexed from 1) V10 D14 H16
Enzyme Commision number 5.4.99.1: methylaspartate mutase.
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0016853 isomerase activity
GO:0016866 intramolecular transferase activity
GO:0031419 cobalamin binding
GO:0046872 metal ion binding
GO:0050097 methylaspartate mutase activity
Biological Process
GO:0019553 glutamate catabolic process via L-citramalate
GO:0019670 anaerobic glutamate catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1ccw, PDBe:1ccw, PDBj:1ccw
PDBsum1ccw
PubMed10467146
UniProtP80078|GMSS_CLOCO Glutamate mutase sigma subunit (Gene Name=glmS)

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