3GZB

crystal structure of putative snoal-like polyketide cyclase (yp_001182657.1) from shewanella putrefaciens cn-32 at 1.44 a resolution

• Total interactions analyzed: 28
• Total true interactions: 7
• Strongest Interaction:
  • Chains: E-G
  • Int. Res.: 62
  • Norm. En. per Res.: -6.2748
• Hub Node: A(2)

All Interactions

Chains	Hydro. Bond Ener. (kJ/mol)	Elec. Ener. (kJ/mol)	VDW. Ener. (kJ/mol)	Tot. Stab. Ener. (kJ/mol)	#int. res.	# Short cont.	#Hydr. int.	#VDW pairs	#salt bridges	#Pot. fav. elec. int	#Pot. unfav. elec. int
A-B	-35.3672	-29.2146	-169.451	-234.0328	76	4	10	7853	2	15	14
A-C	-154.6593	0.0	-231.41	-386.0693	62	11	15	7045	0	0	0
B-G	0.0	20.4759	-30.0624	-9.5865	34	2	0	1711	0	8	4
C-D	-19.2917	-10.733	-161.92	-191.9447	75	3	10	7686	1	15	14
E-F	-37.2098	-30.1953	-163.614	-231.0191	76	4	10	7522	2	14	14
E-G	-156.2882	0.0	-232.752	-389.0402	62	11	15	7113	0	0	0
G-H	-35.4705	-28.8586	-168.318	-232.6471	75	4	10	7751	2	15	14

Interface residues

• A-B: ALA121A, ALA121B, ALA55A, ALA55B, ALA89A, ALA89B, ASN56A, ASN56B, ASN88A, ASN88B, ASN98A, ASN98B, ASP139A, ASP139B, ASP142A, ASP142B, ASP52A, ASP52B, GLN144A, GLN144B, GLN22A, GLN22B, GLU136A, GLU136B, GLU84A, GLU84B, GLY90A, GLY90B, GLY97A, GLY97B, HIS137A, HIS85A, HIS85B, ILE119A, ILE119B, ILE141A, ILE141B, ILE96A, ILE96B, LEU125A, LEU125B, LEU140A, LEU140B, LEU92A, LEU92B, LYS126A, LYS126B, LYS53A, LYS53B, PHE51A, PHE51B, PRO120A, PRO120B, PRO19A, PRO19B, SER124A, SER124B, THR123A, THR123B, THR145A, THR145B, THR54A, THR54B, TYR143A, TYR143B, TYR87A, TYR87B, TYR99A, VAL122A, VAL122B, VAL138A, VAL138B, VAL93A, VAL93B, VAL94A, VAL94B
• A-C: ALA11A, ALA11C, ALA31A, ALA31C, ALA3A, ALA3C, ASN82A, ASN82C, ASN98A, ASN98C, ASP30A, ASP30C, ASP80A, ASP80C, GLN12A, GLN12C, GLU34A, GLU34C, GLU78A, GLU78C, GLU84A, GLU84C, GLY0A, GLY0C, GLY97A, GLY97C, HIS100A, HIS100C, HIS35A, HIS35C, HIS85A, HIS85C, ILE7A, ILE7C, ILE83A, ILE83C, LEU32A, LEU32C, LEU5A, LEU5C, PHE2A, PHE2C, PHE81A, PHE81C, PRO8A, PRO8C, SER10A, SER10C, SER4A, SER4C, THR33A, THR33C, TYR79A, TYR79C, TYR99A, TYR99C, VAL26A, VAL26C, VAL6A, VAL6C, VAL9A, VAL9C
• B-G: ALA13G, ARG132B, ARG132G, ARG133B, ASN131B, ASN131G, ASN14G, ASP128B, ASP128G, GLN20B, GLN20G, GLN23B, GLN23G, GLU17B, GLU17G, GLU21G, GLY16G, ILE41B, LEU130B, LEU130G, LEU24B, LEU24G, LYS27B, LYS27G, LYS38B, LYS38G, PRO19G, SER15G, SER91G, THR39B, THR39G, THR42B, THR42G, TYR44B
• C-D: ALA121C, ALA121D, ALA55C, ALA55D, ALA89C, ALA89D, ASN56C, ASN56D, ASN88C, ASN88D, ASN98C, ASN98D, ASP139C, ASP139D, ASP142C, ASP142D, ASP52C, ASP52D, GLN144C, GLN144D, GLN22C, GLN22D, GLU136C, GLU136D, GLU84C, GLU84D, GLY90C, GLY90D, GLY97C, GLY97D, HIS85C, HIS85D, ILE119C, ILE119D, ILE141C, ILE141D, ILE96C, ILE96D, LEU125C, LEU125D, LEU140C, LEU140D, LEU92C, LEU92D, LYS126C, LYS126D, LYS53C, LYS53D, PHE51C, PHE51D, PRO120C, PRO120D, PRO19C, PRO19D, SER124C, SER124D, THR123C, THR123D, THR145C, THR145D, THR54C, THR54D, TYR143C, TYR143D, TYR87C, TYR87D, TYR99C, VAL122C, VAL122D, VAL138C, VAL138D, VAL93C, VAL93D, VAL94C, VAL94D
• E-F: ALA121E, ALA121F, ALA55E, ALA55F, ALA89E, ALA89F, ASN56E, ASN56F, ASN88E, ASN88F, ASN98E, ASN98F, ASP139E, ASP139F, ASP142E, ASP142F, ASP52E, ASP52F, GLN144E, GLN144F, GLN22E, GLN22F, GLU136E, GLU136F, GLU84E, GLU84F, GLY90E, GLY90F, GLY97E, GLY97F, HIS137E, HIS85E, HIS85F, ILE119E, ILE119F, ILE141E, ILE141F, ILE96E, ILE96F, LEU125E, LEU125F, LEU140E, LEU140F, LEU92E, LEU92F, LYS126E, LYS126F, LYS53E, LYS53F, PHE51E, PHE51F, PRO120E, PRO120F, PRO19E, PRO19F, SER124E, SER124F, THR123E, THR123F, THR145E, THR145F, THR54E, THR54F, TYR143E, TYR143F, TYR87E, TYR87F, TYR99E, VAL122E, VAL122F, VAL138E, VAL138F, VAL93E, VAL93F, VAL94E, VAL94F
• E-G: ALA11E, ALA11G, ALA31E, ALA31G, ALA3E, ALA3G, ASN82E, ASN82G, ASN98E, ASN98G, ASP30E, ASP30G, ASP80E, ASP80G, GLN12E, GLN12G, GLU34E, GLU34G, GLU78E, GLU78G, GLU84E, GLU84G, GLY0E, GLY0G, GLY97E, GLY97G, HIS100E, HIS100G, HIS35E, HIS35G, HIS85E, HIS85G, ILE7E, ILE7G, ILE83E, ILE83G, LEU32E, LEU32G, LEU5E, LEU5G, PHE2E, PHE2G, PHE81E, PHE81G, PRO8E, PRO8G, SER10E, SER10G, SER4E, SER4G, THR33E, THR33G, TYR79E, TYR79G, TYR99E, TYR99G, VAL26E, VAL26G, VAL6E, VAL6G, VAL9E, VAL9G
• G-H: ALA121G, ALA121H, ALA55G, ALA55H, ALA89G, ALA89H, ASN56G, ASN56H, ASN88G, ASN88H, ASN98G, ASN98H, ASP139G, ASP139H, ASP142G, ASP142H, ASP52G, ASP52H, GLN144G, GLN144H, GLN22G, GLN22H, GLU136G, GLU136H, GLU84G, GLU84H, GLY90G, GLY90H, GLY97G, GLY97H, HIS85G, HIS85H, ILE119G, ILE119H, ILE141G, ILE141H, ILE96G, ILE96H, LEU125G, LEU125H, LEU140G, LEU140H, LEU92G, LEU92H, LYS126G, LYS126H, LYS53G, LYS53H, PHE51G, PHE51H, PRO120G, PRO120H, PRO19G, PRO19H, SER124G, SER124H, THR123G, THR123H, THR145G, THR145H, THR54G, THR54H, TYR143G, TYR143H, TYR87G, TYR87H, TYR99G, VAL122G, VAL122H, VAL138G, VAL138H, VAL93G, VAL93H, VAL94G, VAL94H