Structure of PDB 6nwn Chain B Binding Site BS01

Receptor Information

>6nwn Chain B (length=226) Species: 83332 (Mycobacterium tuberculosis H37Rv)

GGTILVVTGTGTGVGKTVVCAALASAARQAGIDVAVCKPVQTGTARGDDD
LAEVGRLAGVTQLAGLARYPQPMAPAAAAEHAGMALPARDQIVRLIADLD
RPGRLTLVEGAGGLLVELAEPGVTLRDVAVDVAAAALVVVTADLGTLNHT
KLTLEALAAQQVSCAGLVIGSWPDPPGLVAASNRSALARIAMVRAALPAG
AASLDAGDFAAMSAAAFDRNWVAGLV

Ligand information

• Ligand ID: L6M
• InChI: InChI=1S/C30H37N5O10/c31-23-10-11-35(30(44)34-23)26-14-21(36)22(45-26)15-32-24(37)9-8-20(29(42)43)33-25(38)13-18-2-1-3-19(18)28(41)17-6-4-16(5-7-17)12-27(39)40/h4-7,10-11,18-22,26,36H,1-3,8-9,12-15H2,(H,32,37)(H,33,38)(H,39,40)(H,42,43)(H2,31,34,44)/t18-,19+,20-,21-,22+,26+/m0/s1
• InChIKey: JVRVDICAIPFWFZ-BONAQRLYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: c1cc(ccc1CC(=O)O)C(=O)C2CCCC2CC(=O)NC(CCC(=O)NCC3C(CC(O3)N4C=CC(=NC4=O)N)O)C(=O)O
  CACTVS 3.385: NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CNC(=O)CC[C@H](NC(=O)C[C@@H]3CCC[C@H]3C(=O)c4ccc(CC(O)=O)cc4)C(O)=O)O2
  ACDLabs 12.01: C(CC(C(=O)O)NC(CC2C(C(c1ccc(CC(=O)O)cc1)=O)CCC2)=O)C(NCC4C(CC(N3C=CC(=NC3=O)N)O4)O)=O
  OpenEye OEToolkits 2.0.7: c1cc(ccc1CC(=O)O)C(=O)C2CCCC2CC(=O)N[C@@H](CCC(=O)NC[C@@H]3[C@H](C[C@@H](O3)N4C=CC(=NC4=O)N)O)C(=O)O
  CACTVS 3.385: NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CNC(=O)CC[CH](NC(=O)C[CH]3CCC[CH]3C(=O)c4ccc(CC(O)=O)cc4)C(O)=O)O2
• Formula: C30 H37 N5 O10
• Name: 5'-{[N-({(1S,2R)-2-[4-(carboxymethyl)benzene-1-carbonyl]cyclopentyl}acetyl)-L-gamma-glutamyl]amino}-2',5'-dideoxycytidine
• PDB chain: 6nwn Chain A Residue 402

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6nwn Crystal structure of Mycobacterium tuberculosis dethiobiotin synthetase in complex with glutamic acid linked compound 10
• Resolution: 2.005 Å
• Binding residue (original residue number in PDB): L143 G144 L146 N147
• Binding residue (residue number reindexed from 1): L144 G145 L147 N148
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): T11 G12 K15 T16 K37 T41 G54 E108
• Catalytic site (residue number reindexed from 1): T12 G13 K16 T17 K38 T42 G55 E109
• Enzyme Commision number: 6.3.3.3: dethiobiotin synthase.

Gene Ontology

Molecular Function

• GO:0000287 magnesium ion binding
• GO:0004141 dethiobiotin synthase activity
• GO:0005524 ATP binding
• GO:0016874 ligase activity
• GO:0046872 metal ion binding

Biological Process

• GO:0009102 biotin biosynthetic process

Cellular Component

• GO:0005737 cytoplasm
• GO:0005829 cytosol

External links

• PDB: RCSB:6nwn, PDBe:6nwn, PDBj:6nwn
• PDBsum: 6nwn
• UniProt: P9WPQ5|BIOD_MYCTU Dethiobiotin synthetase BioD (Gene Name=bioD)