Structure of PDB 4z3w Chain D Binding Site BS03

Receptor Information
>4z3w Chain D (length=652) Species: 269799 (Geobacter metallireducens GS-15) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRYAETGYVLEVDLTKGSIERVATDPRDTELYLGGLGTNAKILWDRVPPE
VEPFSPENLLIFAAGLLCGTPATGCNRTIVSTVSPQTKLMAFSMMGGFWA
PELKYAGYDKIIFRGKSPELVYLYINNDKVEIRDASHLKGKGAIETAEII
KKELNEPRAQVAAIGKAGENRVFYASIEQGRSSASRGGIGAVMGDKGLKA
VVVRGTKDLCVAKPEEYIGLCNEVLDYIKHREENPIPDVMPILAGLGSPQ
EMKVHDEKWHTENFNWGNARTRRKDFWTDEVSHAWEKTMDKARTRLISCY
NCPMKCGATISMEGLPTYMMKCFTKLTYTMAAYSDLDFGLRIAQKATEYG
LDGFSAPQVMAFAFELLEKGILKDSDFPGLPEGNEERFFYLLDKIVNRDG
IGDILANGTYWAAQEIGNGAEDYAHNNIKKHEQLPLKLSMLNPIYYLMYC
TGEKINITQIEGQFPQAPYPKLEQREAFVEDWIQVPDEKFKKIFLEWEPR
GEKSMPNFPTVDMCCDIVDWQEMMHYIDDALGQCAGLSSFPLKPPYHIHN
YPKFIAAGAGIEMDTEKLKKAAKRYRTLVRAFNIRRGMRRVDEQPPANHW
KNRFPELEKELLDSYYKLKGWNDDGIPTKETLDDLGLGYVGDEFIKRGIL
SA
Ligand information
Ligand ID4KX
InChIInChI=1S/C28H42N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h4,6-7,14-15,17,20-22,26,37-38H,3,5,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,20-,21-,22+,26-/m1/s1
InChIKeyIHXBZDHPKCDGKN-TYHXJLICSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(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)C4=CCCC=C4)O
CACTVS 3.385CC(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)C4=CCCC=C4
ACDLabs 12.01n1c(c4c(nc1)n(C2OC(C(C2O)OP(=O)(O)O)COP(O)(OP(O)(OCC(C(C(NCCC(NCCSC(C3=CCCC=C3)=O)=O)=O)O)(C)C)=O)=O)cn4)N
CACTVS 3.385CC(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)C4=CCCC=C4
OpenEye OEToolkits 1.9.2CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)C4=CCCC=C4)O
FormulaC28 H42 N7 O17 P3 S
Name1,5 Dienoyl-CoA;
Cyclohex-1,5-diene-1-carbonyl-CoA
ChEMBL
DrugBank
ZINCZINC000008551971
PDB chain4z3w Chain D Residue 707 [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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PDB4z3w Structural basis of enzymatic benzene ring reduction.
Resolution2.208 Å
Binding residue
(original residue number in PDB)		P249 W259 H260 F264 F323 L436 L438 S439 M440 Y445 T458 E461 Q466 R500 S504
Binding residue
(residue number reindexed from 1)		P249 W259 H260 F264 F323 L436 L438 S439 M440 Y445 T458 E461 Q466 R500 S504
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0009055 electron transfer activity
GO:0016491 oxidoreductase activity
GO:0016625 oxidoreductase activity, acting on the aldehyde or oxo group of donors, iron-sulfur protein as acceptor
GO:0046872 metal ion binding
GO:0051536 iron-sulfur cluster binding
GO:0051539 4 iron, 4 sulfur cluster binding

View graph for
Molecular Function
External links
PDB RCSB:4z3w, PDBe:4z3w, PDBj:4z3w
PDBsum4z3w
PubMed26120796
UniProtQ39TV8

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