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Receptor Information

>1gqc Chain A (length=242) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SKAVIVIPARYGSSRLPGKPLLDIVGKPMIQHVYERALQVAGVAEVWVAT
DDPRVEQAVQAFGGKAIMTRNDHESGTDRLVEVMHKVEADIYINLQGDEP
MIRPRDVETLLQGMRDDPALPVATLCHAISAAEAAEPSTVKVVVNTRQDA
LYFSRSPIPYPRNAEKARYLKHVGIYAYRRDVLQNYSQLPESMPEQAESL
EQLRLMNAGINIRTFEVAATGPGVDTPACLEKVRALMAQELA

Ligand ID

CMK

InChI

InChI=1S/C17H26N3O15P/c18-9-1-2-20(16(29)19-9)14-12(26)11(25)8(33-14)5-32-36(30,31)35-17(15(27)28)3-6(22)10(24)13(34-17)7(23)4-21/h1-2,6-8,10-14,21-26H,3-5H2,(H,27,28)(H,30,31)(H2,18,19,29)/t6-,7-,8-,10-,11-,12-,13-,14-,17-/m1/s1

InChIKey

YWWJKULNWGRYAS-UOVSKDHASA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	C1[C@H]([C@H]([C@H](O[C@@]1(C(=O)O)O[P@@](=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)[C@@H](CO)O)O)O
CACTVS 3.341	NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[C@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C(O)=O)[C@@H](O)[C@H]2O
CACTVS 3.341	NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(=O)O[C]3(C[CH](O)[CH](O)[CH](O3)[CH](O)CO)C(O)=O)[CH](O)[CH]2O
ACDLabs 10.04	O=C(O)C1(OC(C(O)CO)C(O)C(O)C1)OP(=O)(O)OCC3OC(N2C(=O)N=C(N)C=C2)C(O)C3O
OpenEye OEToolkits 1.5.0	C1C(C(C(OC1(C(=O)O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=NC3=O)N)O)O)C(CO)O)O)O

Formula

C17 H26 N3 O15 P

Name

CYTIDINE 5'-MONOPHOSPHATE 3-DEOXY-BETA-D-GULO-OCT-2-ULO-PYRANOSONIC ACID;
CMP-2-KETO-3-DEOXY-OCTULOSONIC ACID

PDB chain

1gqc Chain A Residue 1244 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	1gqc Catalytic Mechanism of Cmp:2-Keto-3-Deoxy-Manno-Octonic Acid Synthetase as Derived from Complexes with Reaction Educt and Product.
Resolution	2.6 Å
Binding residue (original residue number in PDB)	R10 H73 E74 S75 G76 R79 Q96 V140 R155 H172 G174 Y176 L200 E201 Q202
Binding residue (residue number reindexed from 1)	R10 H73 E74 S75 G76 R79 Q96 V140 R155 H172 G174 Y176 L200 E201 Q202
Annotation score	4

Enzyme Commision number

2.7.7.38: 3-deoxy-manno-octulosonate cytidylyltransferase.

	Molecular Function
GO:0008690	3-deoxy-manno-octulosonate cytidylyltransferase activity
GO:0016779	nucleotidyltransferase activity

	Biological Process
GO:0009103	lipopolysaccharide biosynthetic process
GO:0033468	CMP-keto-3-deoxy-D-manno-octulosonic acid biosynthetic process

	Cellular Component
GO:0005737	cytoplasm
GO:0005829	cytosol

PDB	RCSB:1gqc, PDBe:1gqc, PDBj:1gqc
PDBsum	1gqc
PubMed	11802716
UniProt	P42216\|KPSU5_ECOLX 3-deoxy-manno-octulosonate cytidylyltransferase (Gene Name=kpsU)

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Structure of PDB 1gqc Chain A Binding Site BS02