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[ccp4bb]: re citrate
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re the bis(citrate) complex
pure tetrahedal metal coordination is unusual for
other than zinc or copper if it was Li, Na, Ca, Mg
then one would expect a polymeric single crystal structure
due to the charges Li+1 to citrate (-1, or -2, or -3)
what the charges are in the soup of a protein structure
and what the h-bonding pattern is to the protein will help
below is the Calcium citrate from cssr - the second residue "2"
in the pdb coordinates is a symmetry mate at -x, 1/2+y, 1/2-z
I hope it is compund 12443 LIHCIT this may be needed if it is
18850 RBHCIT RUBIDIUM DIHYDROGEN CITRATE
C6 H7 O7 -
RB1 +
C.E.NORDMAN,A.S.WELDON,A.L.PATTERSON
13 414 1960 ACTA CRYSTALLOGR. (1)
12443 LIHCIT LITHIUM DIHYDROGEN CITRATE (DERIVATIVE OF AGENT USE
D IN TREATMENT OF MANIC DEPRESSION)
C6 H7 O7 -
LI1 +
J.P.GLUSKER,D.VAN DER HELM,W.E.LOVE,M.L.DORNBERG,J.A.MINKIN,C.K.JOH
NSON,A.L.PATTERSON
19 561 1965 ACTA CRYSTALLOGR. (1)
13733 MGCITD MAGNESIUM CITRATE DECAHYDRATE
(C6 H7 MG1 O8 -)2N
N(H12 MG1 O6 ++)
2N(H2 O1)
C.K.JOHNSON
18 1004 1965 ACTA CRYSTALLOGR. (1)
HEADER 3792
REMARK 3792 CAHCIT CALCIUM HYDROGEN CITRATE TRIHYDRATE
REMARK C6 H6 O7 --
REMARK CA1 ++
REMARK 3(H2 O1)
REMARK B.SHELDRICK
REMARK 30 2056 1974 ACTA CRYSTALLOGR.,SECT.B (107)
COMPND CAHCIT
AUTHOR Generated by a CDS Utility
REMARK CA
REMARK Cit 1 O5 ... 3.14 [ ] 4: X, Y, Z
REMARK Cit 1 O6 ... 2.46 [ ] 4: X, Y, Z
REMARK Cit 1 O9 ... 2.38 [ ] 4: X, Y, Z
REMARK Cit 1 O1 ... 2.39 [ ] 2: -X, Y+1/2, -Z+1/2
REMARK Cit 1 O5 ... 2.45 [ ] 2: -X, Y+1/2, -Z+1/2
REMARK Cit 1 O2 ... 2.39 [ -1B ] 2: -X, Y+1/2, -Z+1/2
REMARK Cit 1 O4 ... 2.49 [ -1B ] 2: -X, Y+1/2, -Z+1/2
REMARK Cit 1 O6 ... 2.37 [ -1B ] 2: -X, Y+1/2, -Z+1/2
CRYST1 8.796 5.589 23.818 90.00 116.77 90.00 P21/c 14
ORIGX1 0.113688 0.000000 0.057353 0.00000
ORIGX2 0.000000 0.178923 0.000000 0.00000
ORIGX3 0.000000 0.000000 0.047025 0.00000
SCALE1 0.113688 0.000000 0.057353 0.00000
SCALE2 0.000000 0.178923 0.000000 0.00000
SCALE3 0.000000 0.000000 0.047025 0.00000
ATOM 1 CA CIT 1 -1.186 1.096 4.767 1.00 0.00
ATOM 2 C1 CIT 1 -6.046 0.298 7.946 1.00 0.00
ATOM 3 C2 CIT 1 -4.917 0.509 8.928 1.00 0.00
ATOM 4 C3 CIT 1 -3.901 1.538 8.422 1.00 0.00
ATOM 5 C4 CIT 1 -3.196 1.024 7.165 1.00 0.00
ATOM 6 C5 CIT 1 -2.822 1.826 9.469 1.00 0.00
ATOM 7 C6 CIT 1 -3.346 2.571 10.667 1.00 0.00
ATOM 8 O1 CIT 1 -5.784 -0.218 6.826 1.00 0.00
ATOM 9 O2 CIT 1 -5.914 2.359 5.261 1.00 0.00
ATOM 10 O3 CIT 1 -7.209 0.660 8.255 1.00 0.00
ATOM 11 O4 CIT 1 -4.563 2.779 8.060 1.00 0.00
ATOM 12 O5 CIT 1 -2.784 -0.150 7.162 1.00 0.00
ATOM 13 O6 CIT 1 -3.032 1.843 6.215 1.00 0.00
ATOM 14 O7 CIT 1 -4.172 2.094 11.439 1.00 0.00
ATOM 15 O8 CIT 1 -2.861 3.780 10.825 1.00 0.00
ATOM 16 O9 CIT 1 -0.175 2.087 6.677 1.00 0.00
ATOM 17 O10 CIT 1 -4.829 1.417 2.269 1.00 0.00
ATOM 1 CA CIT 2 -4.178 3.891 5.866 1.00 0.00 CA
ATOM 2 C1 CIT 2 0.682 3.092 2.687 1.00 0.00 C
ATOM 3 C2 CIT 2 -0.447 3.303 1.705 1.00 0.00 C
ATOM 4 C3 CIT 2 -1.463 4.332 2.211 1.00 0.00 C
ATOM 5 C4 CIT 2 -2.168 3.818 3.468 1.00 0.00 C
ATOM 6 C5 CIT 2 -2.542 4.620 1.164 1.00 0.00 C
ATOM 7 C6 CIT 2 -2.018 5.365 -0.034 1.00 0.00 C
ATOM 8 O1 CIT 2 0.420 2.576 3.807 1.00 0.00 O
ATOM 9 O2 CIT 2 0.550 5.154 5.372 1.00 0.00 O
ATOM 10 O3 CIT 2 1.845 3.454 2.378 1.00 0.00 O
ATOM 11 O4 CIT 2 -0.801 5.573 2.573 1.00 0.00 O
ATOM 12 O5 CIT 2 -2.580 2.644 3.471 1.00 0.00 O
ATOM 13 O6 CIT 2 -2.332 4.637 4.418 1.00 0.00 O
ATOM 14 O7 CIT 2 -1.192 4.888 -0.806 1.00 0.00 O
ATOM 15 O8 CIT 2 -2.503 6.574 -0.192 1.00 0.00 O
ATOM 16 O9 CIT 2 -5.189 4.881 3.956 1.00 0.00 O
ATOM 17 O10 CIT 2 -0.535 4.212 8.364 1.00 0.00 O
END
kim henrick