Structure of PDB 3x2f Chain B Binding Site BS01

Receptor Information
>3x2f Chain B (length=404) Species: 243274 (Thermotoga maritima MSB8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ANTGEMKINWVSRYMPLLNKIAEEYSREKPLSGFTVGMSIHLEAKTAYLA
ITLSKLGAKVVITGSNPLSTQDDVAEALRSKGITVYARRTHDESIYRENL
MKVLDERPDFIIDDGGDLTVISHTEREEVLENLKGVSEETTTGVRRLKAL
EETGKLRVPVIAVNDSKMKYLFDNRYGTGQSTWDAIMRNTNLLVAGKNVV
VAGYGWCGRGIALRAAGLGARVIVTEVDPVKAVEAIMDGFTVMPMKEAVK
IADFVITASGNTDVLSKEDILSLKDGAVLANAGHFNVEIPVRVLEEIAVE
KFEARPNVTGYTLENGKTVFLLAEGRLVNLAAGDGHPVEIMDLSFALQIF
AVLYLLENHRKMSPKVYMLPDEIDERVARMKLDSLGVKIDELTEKQRRYL
RSWQ
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 chain3x2f Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3x2f Crystal structures of S-adenosylhomocysteine hydrolase from the thermophilic bacterium Thermotoga maritima.
Resolution2.04 Å
Binding residue
(original residue number in PDB)		T142 T143 D174 T179 G204 G206 W207 C208 T226 E227 V228 K232 S260 G261 N262 A283 H285 N330 H337
Binding residue
(residue number reindexed from 1)		T141 T142 D173 T178 G203 G205 W206 C207 T225 E226 V227 K231 S259 G260 N261 A282 H284 N329 H336
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) H42 G65 S70 D115 E140 N165 K170 D174 N175 T179 H285 H337 S345 Q349
Catalytic site (residue number reindexed from 1) H41 G64 S69 D114 E139 N164 K169 D173 N174 T178 H284 H336 S344 Q348
Enzyme Commision number 3.13.2.1: adenosylhomocysteinase.
Gene Ontology
Molecular Function
GO:0004013 adenosylhomocysteinase activity
GO:0016787 hydrolase activity
Biological Process
GO:0006730 one-carbon metabolic process
GO:0033353 S-adenosylmethionine cycle
GO:0071269 L-homocysteine biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3x2f, PDBe:3x2f, PDBj:3x2f
PDBsum3x2f
PubMed25791616
UniProtO51933|SAHH_THEMA Adenosylhomocysteinase (Gene Name=ahcY)

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