Structure of PDB 7q3a Chain B Binding Site BS01

Receptor Information
>7q3a Chain B (length=340) Species: 561007 (Mycobacteroides abscessus ATCC 19977) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLSERVDAPDVVEIPSAGADLTWRAATKEDIPALFELWRAAGAVDHPTSL
VMLDELEEEFDDDDFDPALDSVIAVDSLGRVVAFGSATVKSAHETVVWVA
LDGTVHPERRGEGIGSSVLRWQEQRGLQHLAESDECLPGWLASSAEEHAV
WTIELFHRNGYESVRWWHELERDLAQPIPDVTLPEGIRIETYGPEWSEPT
RDAHNEAFRDHWGSQPEAREDWEAAHRLSAFRADLSFVAVARDAGQDIVV
AYLLSDVNEEEWEANGYSFGFVDLLGVRRDWRGRKLAQALLTHAMRAYRH
EGLQRAVLDVDADSPTGAVALYEGLGFSLVNRSISLIKQF
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 chain7q3a Chain B Residue 501 [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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PDB7q3a Biochemical, structural, and functional studies reveal that MAB_4324c from Mycobacterium abscessus is an active tandem repeat N-acetyltransferase.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L112 G114 T115 V116 R121 G122 E123 G124 G126 S127 V129 Q133 W162 T163 E165 L166 F167 R169
Binding residue
(residue number reindexed from 1)		L101 G103 T104 V105 R110 G111 E112 G113 G115 S116 V118 Q122 W151 T152 E154 L155 F156 R158
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016746 acyltransferase activity
GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups

View graph for
Molecular Function
External links
PDB RCSB:7q3a, PDBe:7q3a, PDBj:7q3a
PDBsum7q3a
PubMed35470425
UniProtB1MJN9

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