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Structure of PDB 4i42 Chain I Binding Site BS03

Receptor Information >4i42 Chain I (length=285) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] MIYPDEAMLYAPVEWHDCSEGFEDIRYEKSTDGIAKITINRPQVRNAFRP LTVKEMIQALADARYDDNIGVIILTGAGDKAFCSGGDQKVRGDYGGYKDD SGVHHLNVLDFQRQIRTCPKPVVAMVAGYSIGGGHVLHMMCDLTIAADNA IFGQTGPKVGSFDGGWGASYMARIVGQKKAREIWFLCRQYDAKQALDMGL VNTVVPLADLEKETVRWCREMLQNSPMALRCLKAALNADCDGQAGLQELA GNATMLFYMTEEGQEGRNAFNQKRQPDFSKFKRNP

Ligand information Ligand ID 1HA InChI InChI=1S/C32H42N7O18P3S/c1-32(2,26(43)29(44)35-10-9-21(40)34-11-12-61-31(45)19-8-7-17-5-3-4-6-18(17)23(19)41)14-54-60(51,52)57-59(49,50)53-13-20-25(56-58(46,47)48)24(42)30(55-20)39-16-38-22-27(33)36-15-37-28(22)39/h3-8,15-16,20,24-26,30,41-43H,9-14H2,1-2H3,(H,34,40)(H,35,44)(H,49,50)(H,51,52)(H2,33,36,37)(H2,46,47,48)/t20-,24-,25-,26+,30-/m1/s1 InChIKey ZHSLHXZSNOSMQG-HSJNEKGZSA-N SMILES Software SMILES CACTVS 3.370 CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCSC(=O)c4ccc5ccccc5c4O OpenEye OEToolkits 1.7.6 CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)c4ccc5ccccc5c4O)O OpenEye OEToolkits 1.7.6 CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)c4ccc5ccccc5c4O)O CACTVS 3.370 CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c4ccc5ccccc5c4O ACDLabs 12.01 O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)c5ccc4ccccc4c5O Formula C32 H42 N7 O18 P3 S Name 1-hydroxy-2-naphthoyl-CoA ChEMBL DrugBank ZINC ZINC000206504123 PDB chain 4i42 Chain K Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure summary [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] PDB 4i42 Structural basis of the induced-fit mechanism of 1,4-dihydroxy-2-naphthoyl coenzyme A synthase from the crotonase fold superfamily Resolution 1.848 Å Binding residue (original residue number in PDB) T254 F270 Binding residue (residue number reindexed from 1) T254 F270 Annotation score 3

Enzymatic activity Catalytic site (original residue number in PDB) G86 R91 Y97 H105 L109 G133 V136 G156 S161 D163 G164 A250 Y258 Catalytic site (residue number reindexed from 1) G86 R91 Y97 H105 L109 G133 V136 G156 S161 D163 G164 A250 Y258 Enzyme Commision number 4.1.3.36: 1,4-dihydroxy-2-naphthoyl-CoA synthase.

Gene Ontology Molecular Function GO:0003824 catalytic activity GO:0005515 protein binding GO:0008935 1,4-dihydroxy-2-naphthoyl-CoA synthase activity GO:0016829 lyase activity GO:0071890 bicarbonate binding

	Biological Process
GO:0009234	menaquinone biosynthetic process

	Cellular Component
GO:0005829	cytosol

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