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7QUV

Crystal structure of human Calprotectin (S100A8/S100A9) in complex with Peptide 3

Entity
Entity IDChain IDDescriptionTypeChain lengthFormula weightNumber of moleculesDB Name (Accession)Biological sourceDescriptive keywords
1A
(B)
Protein S100-A9polymer12214132.01UniProt (P06702)
Pfam (PF01023)
Homo sapiens (human)Calgranulin-B,Calprotectin L1H subunit,Leukocyte L1 complex heavy chain,Migration inhibitory factor-related protein 14,MRP-14,p14,S100 calcium-binding protein A9
2B
(A)
Protein S100-A8polymer9510991.61UniProt (P05109)
Pfam (PF01023)
Homo sapiens (human)Calgranulin-A,Calprotectin L1L subunit,Cystic fibrosis antigen,CFAG,Leukocyte L1 complex light chain,Migration inhibitory factor-related protein 8,MRP-8,p8,S100 calcium-binding protein A8,Urinary stone protein band A
3C
(C)
Peptide 3polymer182115.31synthetic construct
4D, E, I
(B, A)
CALCIUM IONnon-polymer40.13Chemie (CA)
5F
(B)
NICKEL (II) IONnon-polymer58.71Chemie (NI)
6G
(B)
TRIETHYLENE GLYCOLnon-polymer150.21Chemie (PGE)
7H
(B)
GLYCEROLnon-polymer92.11Chemie (GOL)
8J
(A)
SODIUM IONnon-polymer23.01Chemie (NA)
9K
(A)
POTASSIUM IONnon-polymer39.11Chemie (K)
10L
(A)
1,2-ETHANEDIOLnon-polymer62.11Chemie (EDO)
11M
(C)
4-methanoyl-2-(6-oxidanyl-3-oxidanylidene-4~{H}-xanthen-9-yl)benzoic acidnon-polymer360.31Chemie (F3U)
12N
(C)
AMINO GROUPnon-polymer16.01Chemie (NH2)
13O, P, Q
(B, A, C)
waterwater18.091Chemie (HOH)
Sequence modifications
B: 3 - 116 (UniProt: P06702)
PDBExternal DatabaseDetails
Gly 1-expression tag
Pro 2-expression tag
Ser 5Cys 3engineered mutation
Leu 117-expression tag
Glu 118-expression tag
Val 119-expression tag
Leu 120-expression tag
Phe 121-expression tag
Gln 122-expression tag
A: 3 - 95 (UniProt: P05109)
PDBExternal DatabaseDetails
Gly 1-expression tag
Pro 2-expression tag
Ser 44Cys 42engineered mutation
Sequence viewer
Contents of the asymmetric unit
PolymersNumber of chains3
Total formula weight27238.9
Non-Polymers*Number of molecules11
Total formula weight921.7
All*Total formula weight28160.6
*Water molecules are not included.

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PDB entries from 2025-07-02

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