Structure of PDB 7ocq Chain B Binding Site BS01

Receptor Information
>7ocq Chain B (length=679) Species: 575584 (Acinetobacter baumannii ATCC 19606 = CIP 70.34 = JCM 6841) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VLIFHGKPVHGAIFDMDGTMFDTERLRFQTLQQASQELIGQEFSHEYLMQ
CLGLSATTAEKLAQRLYYKEIRKRADEMELEHIRKHGVPIKKGLVQVLER
LRKSGLRMAVATSSRRAIAEEYLINANVYKFFDVITCGDEVEQGKPHPEI
FLKAASQLHLDANQCLMFEDSENGLTSAHTSKGLTILLKDIKEPNDEMLE
KAHFYYDQMYDFLTDLDQFIPVMDMPEMQEPFPQSLNQLTVGIHGFGAIG
GGYIAQILSHWDGYTKPKRIIASTRNSLFREAVNAFGTYSIRYGQFSYDE
RIENMSIVDSDNEQQMLEMYTHSSLIALCLPEQAIESESKIIAKGLYARF
NSQEPLTFLIILNKVGAKYLVMKHLKEALLELTNDEDVTEHILKEHYFCD
TVVNRMVSKLSNQNLYRQLRIKHNFLEQHLEDVEQEIEDCNKLTPDQLNQ
ASIYVDNMRRNFQPGHILQSMDLILFHSETDMPIYVEKGSPLLEKLRQVV
LVDQITDIQLIKNRLWNGVHAMLAWYASLMGYESIGVAMGDHLVKAFAEN
LIAEVKQGLAIVLPNYAKDLDRMSQSFLDSCEYAFKDPCQRVARDPLRKL
NHNERVMASIAVNIRHDLPYKNLLKGAALGYAYAIQFLEIEETKAVEHLQ
QQIQNLDLSTAQRRQLEAELVQLIQYLFS
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 chain7ocq Chain B Residue 803 [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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PDB7ocq Unidirectional mannitol synthesis of Acinetobacter baumannii MtlD is facilitated by the helix-loop-helix-mediated dimer formation.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		G251 F252 G253 A254 I255 T280 R281 C335 L336 A340 N374 V414 R416 V418 R606 R609
Binding residue
(residue number reindexed from 1)		G245 F246 G247 A248 I249 T274 R275 C329 L330 A334 N363 V403 R405 V407 R591 R594
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
GO:0016787 hydrolase activity
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:7ocq, PDBe:7ocq, PDBj:7ocq
PDBsum7ocq
PubMed35363566
UniProtD0C7J2

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