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Structure of PDB 4m54 Chain A Binding Site BS01

Receptor Information
>4m54 Chain A (length=310) Species: 196620 (Staphylococcus aureus subsp. aureus MW2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
REMLYLNRSDIEQAGGNHSQVYVDALTEALTAHAHNDFVQPLKPYLRQHI
ADRIIAMPSHIGGEHAISGIKWIGSKHDNPSKRNMERASGVIILNDPETN
YPIAVMEASLISSMRTAAVSVIAAKHLAKKGFKDLTIIGCGLIGDKQLQS
MLEQFDHIERVFVYDQFSEACARFVDRWQQQRPEINFIATENAKEAVSNG
EVVITCTVTDQPYIEYDWLQKGAFISNISIMDVHKEVFIKADKVVVDDWS
QCNLHAELGQLVTGDIPGREDDDEIILLNPMGMAIEDISSAYFIYQQAQQ
QNIGTTLNLY
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 chain4m54 Chain A Residue 401 [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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PDB4m54 Synthesis of L-2,3-diaminopropionic acid, a siderophore and antibiotic precursor.
Resolution2.36 Å
Binding residue
(original residue number in PDB)		R94 T123 G148 L149 I150 D172 Q173 T214 T216 I235
Binding residue
(residue number reindexed from 1)		R87 T116 G141 L142 I143 D165 Q166 T207 T209 I228
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) I62 M238
Catalytic site (residue number reindexed from 1) I55 M231
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016639 oxidoreductase activity, acting on the CH-NH2 group of donors, NAD or NADP as acceptor
Biological Process
GO:0019290 siderophore biosynthetic process

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Molecular Function
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Biological Process
External links

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