Structure of PDB 5jab Chain A Binding Site BS01

Receptor Information
>5jab Chain A (length=135) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MAMVNTTTRLSDDALAFLSERHLAMLTTLRADNSPHVVAVGFTFDPKTHI
ARVITTGGSQKAVNADRSGLAVLSQVDGARWLSLEGRAAVNSDIDAVRDA
ELRYAQRYRTPRPNPRRVVIEVQIERVLGSADLLD
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 A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		L23 H36 A39 V40 G41 I54 T55 G58 Q60 K61 R67
Binding residue
(residue number reindexed from 1)		L23 H36 A39 V40 G41 I54 T55 G58 Q60 K61 R67
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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