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3HB5

Binary and ternary crystal structures of a novel inhibitor of 17 beta-HSD type 1: a lead compound for breast cancer therapy

Functional Information from GO Data
ChainGOidnamespacecontents
X0003824molecular_functioncatalytic activity
X0004303molecular_functionestradiol 17-beta-dehydrogenase [NAD(P)] activity
X0005496molecular_functionsteroid binding
X0005515molecular_functionprotein binding
X0005737cellular_componentcytoplasm
X0005829cellular_componentcytosol
X0006629biological_processlipid metabolic process
X0006694biological_processsteroid biosynthetic process
X0006703biological_processestrogen biosynthetic process
X0007040biological_processlysosome organization
X0007519biological_processskeletal muscle tissue development
X0008210biological_processestrogen metabolic process
X0010467biological_processgene expression
X0016491molecular_functionoxidoreductase activity
X0030283molecular_functiontestosterone dehydrogenase [NAD(P)] activity
X0035410molecular_functiondihydrotestosterone 17-beta-dehydrogenase activity
X0036094molecular_functionsmall molecule binding
X0042803molecular_functionprotein homodimerization activity
X0047035molecular_functiontestosterone dehydrogenase (NAD+) activity
X0047045molecular_functiontestosterone 17-beta-dehydrogenase (NADP+) activity
X0050661molecular_functionNADP binding
X0060348biological_processbone development
X0060612biological_processadipose tissue development
X0061370biological_processtestosterone biosynthetic process
X0070401molecular_functionNADP+ binding
X0071248biological_processcellular response to metal ion
X0072582molecular_function17-beta-hydroxysteroid dehydrogenase (NADP+) activity
X1903924molecular_functionestradiol binding
Functional Information from PDB Data
site_idAC1
Number of Residues29
DetailsBINDING SITE FOR RESIDUE NAP X 360
ChainResidue
XGLY9
XLEU64
XASP65
XVAL66
XARG67
XASN90
XALA91
XGLY92
XTHR140
XGLY141
XTYR155
XCYS10
XLYS159
XCYS185
XGLY186
XVAL188
XTHR190
XPHE192
XHOH344
XHOH370
XHOH404
XHOH419
XSER11
XSER12
XILE14
XGLY15
XTHR35
XLEU36
XARG37

Functional Information from PROSITE/UniProt
site_idPS00061
Number of Residues29
DetailsADH_SHORT Short-chain dehydrogenases/reductases family signature. SvgglmglpfNdvYCASKFALeGLCeSLA
ChainResidueDetails
XSER142-ALA170

Functional Information from SwissProt/UniProt
site_idSWS_FT_FI1
Number of Residues1
DetailsACT_SITE: Proton acceptor
ChainResidueDetails
XTYR155

site_idSWS_FT_FI2
Number of Residues4
DetailsBINDING: BINDING => ECO:0000269|PubMed:8805577
ChainResidueDetails
XASP65
XSER142
XLYS159
XGLY9

site_idSWS_FT_FI3
Number of Residues1
DetailsMOD_RES: Phosphoserine; by PKA => ECO:0000269|PubMed:8994190
ChainResidueDetails
XSER134

221051

PDB entries from 2024-06-12

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