Structure of PDB 5jab Chain C Binding Site BS02

Receptor Information
>5jab Chain C (length=127) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RLSDDALAFLSERHLAMLTTLRADNSPHVVAVGFTFDPKTHIARVITTGG
SQKAVNADRSGLAVLSQVDGARWLSLEGRAAVNSDIDAVRDAELRYAQRY
RTPRPNPRRVVIEVQIERVLGSADLLD
Ligand information
Ligand ID6J4
InChIInChI=1S/C34H43N6O21P/c1-14(29(49)37-20(33(55)56)5-8-25(45)35-18(31(51)52)4-7-24(44)36-19(32(53)54)6-9-26(46)47)61-62(58,59)60-13-23(43)27(48)22(42)12-40-21-11-16(41)3-2-15(21)10-17-28(40)38-34(57)39-30(17)50/h2-3,10-11,14,18-20,22-23,27,41-43,48H,4-9,12-13H2,1H3,(H,35,45)(H,36,44)(H,37,49)(H,46,47)(H,51,52)(H,53,54)(H,55,56)(H,58,59)(H,39,50,57)/t14-,18-,19-,20-,22-,23+,27-/m0/s1
InChIKeyYHDAXCLOUDHUAA-LROHGRLLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4C[C@@H](C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)OP(=O)(O)OC[C@H]([C@H]([C@H](CN1c2cc(ccc2C=C3C1=NC(=O)NC3=O)O)O)O)O
OpenEye OEToolkits 2.0.4CC(C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)OP(=O)(O)OCC(C(C(CN1c2cc(ccc2C=C3C1=NC(=O)NC3=O)O)O)O)O
CACTVS 3.385C[C@H](O[P](O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1c2cc(O)ccc2C=C3C(=O)NC(=O)N=C13)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O
ACDLabs 12.01C(=O)(C(C)OP(O)(=O)OCC(C(C(O)CN2c1cc(O)ccc1C=C3C2=NC(NC3=O)=O)O)O)NC(C(O)=O)CCC(=O)NC(C(=O)O)CCC(NC(CCC(=O)O)C(=O)O)=O
CACTVS 3.385C[CH](O[P](O)(=O)OC[CH](O)[CH](O)[CH](O)CN1c2cc(O)ccc2C=C3C(=O)NC(=O)N=C13)C(=O)N[CH](CCC(=O)N[CH](CCC(=O)N[CH](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O
FormulaC34 H43 N6 O21 P
NameCOENZYME F420-3
ChEMBL
DrugBank
ZINCZINC000096077718
PDB chain5jab Chain D Residue 201 [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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PDB5jab Rv2074 is a novel F420 H2 -dependent biliverdin reductase in Mycobacterium tuberculosis.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		G78 A79 W81 L128
Binding residue
(residue number reindexed from 1)		G70 A71 W73 L120
Annotation score1
Enzymatic activity
Enzyme Commision number 1.3.98.-
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0016491 oxidoreductase activity
GO:0016627 oxidoreductase activity, acting on the CH-CH group of donors
GO:0042803 protein homodimerization activity
GO:0070967 coenzyme F420 binding
Cellular Component
GO:0005576 extracellular region
GO:0009274 peptidoglycan-based cell wall
GO:0009986 cell surface

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:5jab, PDBe:5jab, PDBj:5jab
PDBsum5jab
PubMed27364382
UniProtP9WLL7|FBVR_MYCTU F420H(2)-dependent biliverdin reductase (Gene Name=Rv2074)

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