Structure of PDB 2gsd Chain A Binding Site BS02

Receptor Information
>2gsd Chain A (length=399) Species: 479 (Moraxella sp.) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AKVVCVLYDDPINGYPTSYARDDLPRIDKYPDGQTLPTPKAIDFTPGALL
GSVSGELGLRKYLESQGHELVVTSSKDGPDSELEKHLHDAEVIISQPFWP
AYLTAERIAKAPKLKLALTAGIGSDHVDLQAAIDNNITVAEVTYCNSNSV
AEHVVMMVLGLVRNYIPSHDWARNGGWNIADCVARSYDVEGMHVGTVAAG
RIGLRVLRLLAPFDMHLHYTDRHRLPEAVEKELNLTWHATREDMYGACDV
VTLNCPLHPETEHMINDETLKLFKRGAYLVNTARGKLCDRDAIVRALESG
RLAGYAGDVWFPQPAPNDHPWRTMPHNGMTPHISGTSLSAQTRYAAGTRE
ILECYFEGRPIRDEYLIVQGGGLAGVGAHSYSKGNATGGSEEAAKYEKL
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 chain2gsd Chain A Residue 402 [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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PDB2gsd Structures of the apo and holo forms of formate dehydrogenase from the bacterium Moraxella sp. C-1: towards understanding the mechanism of the closure of the interdomain cleft.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		I122 N146 V150 A198 G200 R201 I202 D221 R222 P256 H258 T261 T282 A283 R284 D308 H332 S334 G335 S380
Binding residue
(residue number reindexed from 1)		I122 N146 V150 A198 G200 R201 I202 D221 R222 P256 H258 T261 T282 A283 R284 D308 H332 S334 G335 S380
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) N146 R284 D308 Q313 H332
Catalytic site (residue number reindexed from 1) N146 R284 D308 Q313 H332
Enzyme Commision number 1.17.1.9: formate dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0008863 formate dehydrogenase (NAD+) activity
GO:0016491 oxidoreductase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0051287 NAD binding
Biological Process
GO:0042183 formate catabolic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2gsd, PDBe:2gsd, PDBj:2gsd
PDBsum2gsd
PubMed19966418
UniProtO08375

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