Structure of PDB 3b96 Chain A Binding Site BS01

Receptor Information
>3b96 Chain A (length=554) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESKSFAVGMFKGQLTTDQVFPYPSVLNEEQTQFLKELVEPVSRFFEEVND
PAKNDALEMVEETTWQGLKELGAFGLQVPSELGGVGLCNTQYARLVEIVG
MHDLGVGITLGAHQSIGFKGILLFGTKAQKEKYLPKLASGETVAAFCLTE
PSSGSDAASIRTSAVPSPCGKYYTLNGSKLWISNGGLADIFTVFAKTPVT
DPATGAVKEKITAFVVERGFGGITHGPPEKKMGIKASNTAEVFFDGVRVP
SENVLGEVGSGFKVAMHILNNGRFGMAAALAGTMRGIIAKAVDHATNRTQ
FGEKIHNFGLIQEKLARMVMLQYVTESMAYMVSANMDQGATDFQIEAAIS
KIFGSEAAWKVTDECIQIMGGMGFMKEPGVERVLRDLRIFRIFEGTNDIL
RLFVALQGCMDKGKELSLSLSGLVHPELSRSGELAVRALEQFATVVEAKL
IKHKKGIVNEQFLLQRLADGAIDLYAMVVVLSRASRSLSEGHPTAQHEKM
LCDTWCIEAAARIREGMAALQSDPWQQELYRNFKSISKALVERGGVVTSN
PLGF
Ligand information
Ligand IDMYA
InChIInChI=1S/C35H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h22-24,28-30,34,45-46H,4-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/t24-,28-,29-,30+,34-/m1/s1
InChIKeyDUAFKXOFBZQTQE-QSGBVPJFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
ACDLabs 12.01O=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)CCCCCCCCCCCCC
CACTVS 3.385CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
CACTVS 3.385CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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
FormulaC35 H62 N7 O17 P3 S
NameTETRADECANOYL-COA;
MYRISTOYL-COA
ChEMBL
DrugBankDB02180
ZINCZINC000195445287
PDB chain3b96 Chain A Residue 1 [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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PDB3b96 Structural basis for substrate fatty acyl chain specificity: crystal structure of human very-long-chain acyl-CoA dehydrogenase.
Resolution1.91 Å
Binding residue
(original residue number in PDB)		V124 G135 F174 L297 F421 E422
Binding residue
(residue number reindexed from 1)		V96 G107 F146 L269 F393 E394
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) L176 T177 G300 E422 L434
Catalytic site (residue number reindexed from 1) L148 T149 G272 E394 L406
Enzyme Commision number 1.3.8.9: very-long-chain acyl-CoA dehydrogenase.
Gene Ontology
Molecular Function
GO:0000062 fatty-acyl-CoA binding
GO:0003995 acyl-CoA dehydrogenase activity
GO:0004466 long-chain fatty acyl-CoA dehydrogenase activity
GO:0005515 protein binding
GO:0016491 oxidoreductase activity
GO:0016627 oxidoreductase activity, acting on the CH-CH group of donors
GO:0017099 very-long-chain fatty acyl-CoA dehydrogenase activity
GO:0042802 identical protein binding
GO:0050660 flavin adenine dinucleotide binding
Biological Process
GO:0001659 temperature homeostasis
GO:0006631 fatty acid metabolic process
GO:0009062 fatty acid catabolic process
GO:0009409 response to cold
GO:0015980 energy derivation by oxidation of organic compounds
GO:0030855 epithelial cell differentiation
GO:0033539 fatty acid beta-oxidation using acyl-CoA dehydrogenase
GO:0045717 negative regulation of fatty acid biosynthetic process
GO:0046322 negative regulation of fatty acid oxidation
GO:0090181 regulation of cholesterol metabolic process
Cellular Component
GO:0005654 nucleoplasm
GO:0005730 nucleolus
GO:0005739 mitochondrion
GO:0005743 mitochondrial inner membrane
GO:0005759 mitochondrial matrix
GO:0031966 mitochondrial membrane
GO:0042645 mitochondrial nucleoid

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3b96, PDBe:3b96, PDBj:3b96
PDBsum3b96
PubMed18227065
UniProtP49748|ACADV_HUMAN Very long-chain specific acyl-CoA dehydrogenase, mitochondrial (Gene Name=ACADVL)

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