Structure of PDB 8sq0 Chain B Binding Site BS02

Receptor Information
>8sq0 Chain B (length=1402) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CKLCRSPEGFGPISFYGDFTQCFIDGVILNLSAIFMITFGIRDLVNLCKK
KHSGIKYRRNWIIVSRMALVLLEIAFVSLASLNISKEEAENFTIVSQYAS
TMLSLFVALALHWIEYDRSVVANTVLLFYWLFETFGNFAKLINILIRHTY
EGIWYSGQTGFILTLFQVITCASILLLEALPKKPLMPTRRKPNPYDSANI
FSRITFSWMSGLMKTGYEKYLVEADLYKLPRNFSSEELSQKLEKNWENEL
KQKSNPSLSWAICRTFGSKMLLAAFFKAIHDVLAFTQPQLLRILIKFVTD
YNSERQDDHHPQKLPIVRGFLIAFAMFLVGFTQTSVLHQYFLNVFNTGMY
IKSALTALIYQKSLVLSNEASGLSSTGDIVNLMSVDVQKLQDLTQWLNLI
WSGPFQIIICLYSLYKLLGNSMWVGVIILVIMMPLNSFLMRIQKKLQKSQ
MKYKDERTRVISEILNNIKSLKLYAWEKPYREKLEEVRNNKELKNLTKLG
CYMAVTSFQFNIVPFLVSCCTFAVFVYTEDRALTTDLVFPALTLFNLLSF
PLMIIPMVLNSFIEASVSIGRLFTFFTNEELQPDSVQRLPKVKNIGDVAI
NIGDDATFLWQRKPEYKVALKNINFQAKKGNLTCIVGKVGSGKTALLSCM
LGDLFRVKGFATVHGSVAYVSQVPWIMNGTVKENILFGHRYDAEFYEKTI
KACALTIDLAILMDGDKTLVGEKGISLSGGQKARLSLARAVYARADTYLL
DDPLAAVDEHVARHLIEHVLGPNGLLHTKTKVLATNKVSALSIADSIALL
DNGEITQQGTYDEITKDADSPLWKLLEHREQGKVKWNIYLEYAKACNPKS
VCVFILFIVISMFLSVMGNVWLKHWSEVNSRYGSNPNAARYLAIYFALGI
GSALATLIQTIVLWVFCTIHASKYLHNLMTNSVLRAPMTFFETTPIGRIL
NRFSNDIYKVDALLGRTFSQFFVNAVKVTFTITVICATTWQFIFIIIPLS
VFYIYYQQYYLRTSRELRRLDSITRSPIYSHFQETLGGLATVRGYSQQKR
FSHINQCRIDNNMSAFYPSINANRWLAYRLELIGSIIILGAATLSVFRLK
QGTLTAGMVGLSLSYALQITQTLNWIVRMTVEVETNIVSVERIKEYADLK
SEAPLIVEGHRPQGDIKFNNYSTRYRPELDLVLKHINIHIKPNEKVGIVG
RTGAGKSSLTLALFRMIEASEGNIVIDNIAINEIGLYDLRHKLSIIPQDS
QVFEGTVRENIDPINQYTDEAIWRALELSHLKEHVLSMSNDGLDAQLTEG
GGNLSVGQRQLLCLARAMLVPSKILVLDEATAAVDVETDKVVQETIRTAF
KDRTILTIAHRLNTIMDSDRIIVLDNGKVAEFDSPGQLLSDNKSLFYSLC
ME
Ligand information
Ligand IDGP7
InChIInChI=1S/C36H68NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)45-34(33-44-46(40,41)43-31-30-37)32-42-35(38)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h7,9,13,15,34H,3-6,8,10-12,14,16-33,37H2,1-2H3,(H,40,41)/b9-7+,15-13+/t34-/m1/s1
InChIKeyNMIBJXZODRRZEA-NTSPIXPOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCC=CCCC
CACTVS 3.352CCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCCN)OC(=O)CCCCCCCC=CCC=CCCC
CACTVS 3.352CCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OCCN)OC(=O)CCCCCCC\C=C\C\C=C\CCC
ACDLabs 11.02O=C(OCC(OC(=O)CCCCCCC/C=C/C/C=C/CCC)COP(=O)(OCCN)O)CCCCCCCCCCCCCC
OpenEye OEToolkits 1.7.0CCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCCN)OC(=O)CCCCCCCC=CC/C=C/CCC
FormulaC36 H68 N O8 P
Name(1R)-2-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-1-[(pentadecanoyloxy)methyl]ethyl (12E)-hexadeca-9,12-dienoate;
1-pentadecanoyl-2-hexadecanoyl-sn-glycero-3-phosphoethanolamine
ChEMBL
DrugBank
ZINCZINC000058626948
PDB chain8sq0 Chain B Residue 1602 [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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PDB8sq0 Structure of a dimeric ABC transporter
Resolution3.2 Å
Binding residue
(original residue number in PDB)		V934 W936 V951 F1068 F1072 I1096 L1099 Q1108 I1226
Binding residue
(residue number reindexed from 1)		V834 W836 V851 F968 F972 I996 L999 Q1008 I1126
Annotation score1
Enzymatic activity
Enzyme Commision number 7.2.2.2: ABC-type Cd(2+) transporter.
7.6.2.3: ABC-type glutathione-S-conjugate transporter.
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0008551 P-type cadmium transporter activity
GO:0015127 bilirubin transmembrane transporter activity
GO:0015431 ABC-type glutathione S-conjugate transporter activity
GO:0015434 ABC-type cadmium transporter activity
GO:0016887 ATP hydrolysis activity
GO:0042626 ATPase-coupled transmembrane transporter activity
GO:0140359 ABC-type transporter activity
Biological Process
GO:0006749 glutathione metabolic process
GO:0010038 response to metal ion
GO:0015723 bilirubin transport
GO:0042144 vacuole fusion, non-autophagic
GO:0045454 cell redox homeostasis
GO:0046686 response to cadmium ion
GO:0055085 transmembrane transport
GO:0070574 cadmium ion transmembrane transport
Cellular Component
GO:0000329 fungal-type vacuole membrane
GO:0005773 vacuole
GO:0005774 vacuolar membrane
GO:0016020 membrane
GO:0045121 membrane raft

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8sq0, PDBe:8sq0, PDBj:8sq0
PDBsum8sq0
PubMed
UniProtP39109|YCFI_YEAST Metal resistance protein YCF1 (Gene Name=YCF1)

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