Structure of PDB 3gvp Chain B Binding Site BS01

Receptor Information
>3gvp Chain B (length=432) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMKQQKNSKGSSDFCVKNIKQAEFGRREIEIAEQEMPALMALRKRAQGEK
PLAGAKIVGCTHITAQTAVLMETLGALGAQCRWAACNIYSTLNEVAAALA
ESGFPVFAWKGESEDDFWWCIDRCVNVEGWQPNMILDDGGDLTHWIYKKY
PNMFKKIKGIVEESVTGVHRLYQLAGKLCVPAMNVNDSVTKQKFDNLYCC
RESILDGLKRTTDMMFGGKQVVVCGYGEVGKGCCAALKAMGSIVYVTEID
PICALQACMDGFRLVKLNEVIRQVDIVITCTGNKNVVTREHLDRMKNSCI
VCNMGHSNTEIDVASLRTPELTWERVRSQVDHVIWPDGKRIVLLAEGRLL
NLSCSTVPTFVLSITATTQALALIELYNAPEGRYKQDVYLLPKKMDEYVA
SLHLPTFDAHLTELTDEQAKYLGLNKNGPFKP
Ligand information
Ligand IDNAD
InChIInChI=1S/C21H27N7O14P2/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/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC(=O)c1ccc[n+](c1)[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 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[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
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
FormulaC21 H27 N7 O14 P2
NameNICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBLCHEMBL1234613
DrugBankDB14128
ZINC
PDB chain3gvp Chain B Residue 608 [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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PDB3gvp Human S-adenosyl homocysteine hydrolase-like 2 protein crystal structure
Resolution2.25 Å
Binding residue
(original residue number in PDB)		N370 G399 G401 V403 E422 I423 T455 N457 M478 G479 L523 N525
Binding residue
(residue number reindexed from 1)		N196 G225 G227 V229 E248 I249 T281 N283 M304 G305 L349 N351
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) H234 A257 S262 D310 E335 N360 K365 D369 N370 C374 H480 V531 T539 Q543
Catalytic site (residue number reindexed from 1) H62 A85 S90 D138 E163 N186 K191 D195 N196 C200 H306 V357 T365 Q369
Enzyme Commision number 3.13.2.1: adenosylhomocysteinase.
External links
PDB RCSB:3gvp, PDBe:3gvp, PDBj:3gvp
PDBsum3gvp
PubMed
UniProtQ96HN2|SAHH3_HUMAN Adenosylhomocysteinase 3 (Gene Name=AHCYL2)

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