Structure of PDB 8q4h Chain B Binding Site BS02

Receptor Information
>8q4h Chain B (length=503) Species: 884048 (Desulfitobacterium hafniense TCE1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TSEFPYKVDAKYQRYNSLKNFFEKTFDPEANKTPIKFHYDDVSKITGKKD
TGKDLPTLNAERLGIKGRPATHTETSILFHTQHLGAMLTQRHNETGWTGL
DEALNAGAWAVEFDYSGFNATGGGPGSVIPLYPINPMTNEIANEPVMVPG
LYNWDNIDVESVRQQGQQWKFESKEEASKIVKKATRLLGADLVGIAPYDE
RWTYSTWGRKIYKPCKMPNGRTKYLPWDLPKMLSGGGVEVFGHAKFEPDW
EKYAGFKPKSVIVFVLEEDYEAIRTSPSVISSATVGKSYSNMAEVAYKIA
VFLRKLGYYAAPCGNDTGISVPMAVQAGLGEAGRNGLLITQKFGPRHRIA
KVYTDLELAPDKPRKFGVREFCRLCKKCADACPAQAISHEKDPKVLQPED
CEVAENPYTEKWHLDSNRCGSFWAYNGSPCSNCVAVCSWNKVETWNHDVA
RIATQIPLLQDAARKFDEWFGYNGPVNPDERLESGYVQNMVKDFWNNPES
IKQ
Ligand information
Ligand IDCOB
InChIInChI=1S/C62H88N13O14P.CH3.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;;/h20-21,23,28,31,34-37,41,52-53,57,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86);1H3;/q;;+1/b42-23-,54-32-,55-33-;;/t31-,34-,35-,36-,37+,41-,52-,53-,57+,59-,60+,61+,62+;;/m1../s1
InChIKeyBMOGZGJBQIUQJG-BYLSPCLQSA-N
SMILES
SoftwareSMILES
Cc1cc2c(cc1C)n(cn2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)O[P@@](=O)(O)O[C@H](C)CNC(=O)CC[C@@]4([C@H](C5=[N-]6C4=C(C7=[N]8[Co+2]69([N]1=C(C=C8C([C@@H]7CCC(=O)N)(C)C)[C@H]([C@](C1=C(C1=[N]9[C@@]5([C@@]([C@@H]1CCC(=O)N)(C)CC(=O)N)C)C)(C)CC(=O)N)CCC(=O)N)C)C)CC(=O)N)C)O
C[Co++]|12|3|N4=C5C=C6N|1=C([CH](CCC(N)=O)C6(C)C)C(=C7[N-]2=C([CH](CC(N)=O)[C]7(C)CCC(=O)NC[CH](C)O[P](O)(=O)O[CH]8[CH](O)[CH](O[CH]8CO)n9cnc%10cc(C)c(C)cc9%10)[C]%11(C)N|3=C([CH](CCC(N)=O)[C]%11(C)CC(N)=O)C(=C4[C](C)(CC(N)=O)[CH]5CCC(N)=O)C)C
OpenEye OEToolkits 1.7.5Cc1cc2c(cc1C)n(cn2)C3C(C(C(O3)CO)OP(=O)(O)OC(C)CNC(=O)CCC4(C(C5=[N-]6C4=C(C7=[N]8[Co+2]69([N]1=C(C=C8C(C7CCC(=O)N)(C)C)C(C(C1=C(C1=[N]9C5(C(C1CCC(=O)N)(C)CC(=O)N)C)C)(C)CC(=O)N)CCC(=O)N)C)C)CC(=O)N)C)O
C[Co++]|12|3|N4=C5C=C6N|1=C([C@@H](CCC(N)=O)C6(C)C)C(=C7[N@@-]2=C([C@H](CC(N)=O)[C@@]7(C)CCC(=O)NC[C@@H](C)O[P](O)(=O)O[C@H]8[C@@H](O)[C@H](O[C@@H]8CO)n9cnc%10cc(C)c(C)cc9%10)[C@]%11(C)N|3=C([C@@H](CCC(N)=O)[C@]%11(C)CC(N)=O)C(=C4[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C)C
FormulaC63 H91 Co N13 O14 P
NameCO-METHYLCOBALAMIN
ChEMBL
DrugBank
ZINC
PDB chain8q4h Chain B Residue 602 [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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PDB8q4h Structure of a membrane-bound menaquinol:organohalide oxidoreductase
Resolution2.83 Å
Binding residue
(original residue number in PDB)		F52 Y54 Y63 Y252 N363 P370 G384 L385 H395 R396 I397 A452 E453 T457 K459 L462 W471
Binding residue
(residue number reindexed from 1)		F4 Y6 Y15 Y204 N315 P322 G336 L337 H347 R348 I349 A404 E405 T409 K411 L414 W423
Annotation score1
Enzymatic activity
Enzyme Commision number 1.21.99.5: tetrachloroethene reductive dehalogenase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
GO:0051539 4 iron, 4 sulfur cluster binding
Cellular Component
GO:0005886 plasma membrane

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:8q4h, PDBe:8q4h, PDBj:8q4h
PDBsum8q4h
PubMed37923808
UniProtQ8GJ31|PCEA2_DESHA Tetrachloroethene reductive dehalogenase (Gene Name=pceA)

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