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5M0E

Structure-based evolution of a hybrid steroid series of Autotaxin inhibitors

Entity
Entity IDChain IDDescriptionTypeChain lengthFormula weightNumber of moleculesDB Name (Accession)Biological sourceDescriptive keywords
1AEctonucleotide pyrophosphatase/phosphodiesterase family member 2polymer82795037.71UniProt (Q64610)
Pfam (PF01033)
Pfam (PF01663)
Pfam (PF01223)
In PDB
Rattus norvegicus (Rat)E-NPP 2,Autotaxin,Extracellular lysophospholipase D,LysoPLD
2Bbeta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranosebranched586.51In PDB
GlyTouCan (G15407YE)
3AZINC IONnon-polymer65.42Chemie (ZN)
4AIODIDE IONnon-polymer126.914Chemie (IOD)
5ACALCIUM IONnon-polymer40.11Chemie (CA)
6ASODIUM IONnon-polymer23.02Chemie (NA)
7A7alpha-hydroxycholesterolnon-polymer402.71Chemie (5JK)
8A[3,5-bis(chloranyl)phenyl]methyl 4-[(3~{R})-3-oxidanyl-3-(2-oxidanylidene-3~{H}-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylatenon-polymer480.31Chemie (7CR)
9ATHIOCYANATE IONnon-polymer58.117Chemie (SCN)
10AGLYCEROLnon-polymer92.15Chemie (GOL)
11waterwater18.0225Chemie (HOH)
Sequence modifications
A: 36 - 862 (UniProt: Q64610)
PDBExternal DatabaseDetails
Ala 410Asn 410engineered mutation
Phe 581Leu 581engineered mutation
Thr 591Arg 591engineered mutation
Ala 806Asn 806engineered mutation
Sequence viewer
Contents of the asymmetric unit
PolymersNumber of chains1
Total formula weight95037.7
BranchedNumber of molecules1
Total formula weight586.5
Non-Polymers*Number of molecules43
Total formula weight4324.4
All*Total formula weight99948.6
*Water molecules are not included.

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PDB entries from 2024-06-26

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