Structure of PDB 2vhw Chain B Binding Site BS01

Receptor Information
>2vhw Chain B (length=370) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRVGIPTETKNNEFRVAITPAGVAELTRRGHEVLIQAGAGEGSAITDADF
KAAGAQLVGTADQVWADADLLLKVKEPIAAEYGRLRHGQILFTFLHLAAS
RACTDALLDSGTTSIAYETVQTADGALPLLAPMSEVAGRLAAQVGAYHLM
RTQGGRGVLMGGVPGVEPADVVVIGAGTAGYNAARIANGMGATVTVLDIN
IDKLRQLDAEFCGRIHTRYSSAYELEGAVKRADLVIGAVLVPGAKAPKLV
SNSLVAHMKPGAVLVDIAIDQGGCFEGSRPTTYDHPTFAVHDTLFYCVAN
MPASVPKTSTYALTNATMPYVLELADHGWRAACRSNPALAKGLSTHEGAL
LSERVATDLGVPFTEPASVL
Ligand information
Ligand IDNAI
InChIInChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBOPGDPNILDQYTO-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)O)N
CACTVS 3.341NC(=O)C1=CN(C=CC1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)O)N
CACTVS 3.341NC(=O)C1=CN(C=CC1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
FormulaC21 H29 N7 O14 P2
Name1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE;
NADH
ChEMBLCHEMBL1234616
DrugBankDB00157
ZINCZINC000008215403
PDB chain2vhw Chain B Residue 1372 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2vhw Three-Dimensional Structures of Apo- and Holo-L-Alanine Dehydrogenase from Mycobacterium Tuberculosis Reveal Conformational Changes Upon Coenzyme Binding.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		M133 S134 A137 G177 T178 A179 D198 K203 S220 V239 L240 L249 I267 D270 A299 N300 M301
Binding residue
(residue number reindexed from 1)		M133 S134 A137 G177 T178 A179 D198 K203 S220 V239 L240 L249 I267 D270 A299 N300 M301
Annotation score4
Binding affinityMOAD: Kd=8.2uM
Enzymatic activity
Catalytic site (original residue number in PDB) R15 K75 F94 H96 E118 T122 P128 A131 D270
Catalytic site (residue number reindexed from 1) R15 K75 F94 H96 E118 T122 P128 A131 D270
Enzyme Commision number 1.4.1.1: alanine dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0000286 alanine dehydrogenase activity
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
Biological Process
GO:0001666 response to hypoxia
GO:0006524 alanine catabolic process
GO:0042853 L-alanine catabolic process
Cellular Component
GO:0005576 extracellular region
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0009274 peptidoglycan-based cell wall

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2vhw, PDBe:2vhw, PDBj:2vhw
PDBsum2vhw
PubMed18304579
UniProtP9WQB1|DHA_MYCTU Alanine dehydrogenase (Gene Name=ald)

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