FMO DATABASE

FMODB ID: LZ799

Calculation Name: 4EMZ-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4EMZ

Chain ID: C

ChEMBL ID:

UniProt ID: P35585

Base Structure: X-ray

Registration Date: 2023-06-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	142
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1360388.066713
FMO2-HF: Nuclear repulsion	1301840.322849
FMO2-HF: Total energy	-58547.743864
FMO2-MP2: Total energy	-58720.387331

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(C:7:LYS)

Summations of interaction energy for fragment #1(C:7:LYS)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
33.131	37.272	0.898	-1.813	-3.225	-0.003

Interaction energy analysis for fragmet #1(C:7:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 1.035 / q_NPA : 0.997

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	C	9	SER	0	0.058	0.032	3.037	-2.442	-0.297	0.013	-0.967	-1.190	-0.001
4	C	10	VAL	0	0.028	0.025	2.418	2.615	3.590	0.875	-0.618	-1.231	-0.001
5	C	11	ILE	0	-0.056	-0.033	3.718	1.863	2.299	0.003	-0.069	-0.370	0.000
6	C	12	GLY	0	0.070	0.035	6.371	3.806	3.806	0.000	0.000	0.000	0.000
7	C	13	TRP	0	0.003	-0.009	8.577	2.702	2.702	0.000	0.000	0.000	0.000
8	C	14	PRO	0	-0.038	-0.018	9.536	2.185	2.185	0.000	0.000	0.000	0.000
9	C	15	ALA	0	0.051	0.028	12.780	1.536	1.536	0.000	0.000	0.000	0.000
10	C	16	VAL	0	-0.034	-0.018	12.096	1.452	1.452	0.000	0.000	0.000	0.000
11	C	17	ARG	1	0.902	0.951	12.696	23.962	23.962	0.000	0.000	0.000	0.000
12	C	18	GLU	-1	-0.830	-0.899	15.822	-13.794	-13.794	0.000	0.000	0.000	0.000
13	C	19	ARG	1	0.937	0.966	17.190	16.995	16.995	0.000	0.000	0.000	0.000
14	C	20	MET	0	-0.001	0.036	15.532	0.433	0.433	0.000	0.000	0.000	0.000
15	C	21	ARG	1	0.828	0.894	18.983	15.981	15.981	0.000	0.000	0.000	0.000
16	C	22	ARG	1	0.906	0.931	21.899	12.516	12.516	0.000	0.000	0.000	0.000
17	C	23	ALA	0	0.050	0.051	23.395	0.279	0.279	0.000	0.000	0.000	0.000
18	C	55	CYS	0	-0.027	-0.029	48.740	0.007	0.007	0.000	0.000	0.000	0.000
19	C	56	ALA	0	0.001	0.003	44.373	-0.018	-0.018	0.000	0.000	0.000	0.000
20	C	57	TRP	0	0.007	0.005	38.491	-0.034	-0.034	0.000	0.000	0.000	0.000
21	C	58	LEU	0	-0.007	-0.008	39.674	0.052	0.052	0.000	0.000	0.000	0.000
22	C	59	GLU	-1	-0.907	-0.952	32.438	-9.629	-9.629	0.000	0.000	0.000	0.000
23	C	60	ALA	0	-0.037	-0.017	33.583	0.203	0.203	0.000	0.000	0.000	0.000
24	C	61	GLN	0	-0.064	-0.049	33.659	-0.332	-0.332	0.000	0.000	0.000	0.000
25	C	62	GLU	-1	-0.932	-0.956	28.094	-10.571	-10.571	0.000	0.000	0.000	0.000
26	C	63	GLU	-1	-0.973	-0.979	32.340	-8.126	-8.126	0.000	0.000	0.000	0.000
27	C	64	GLU	-1	-0.975	-0.980	30.585	-9.186	-9.186	0.000	0.000	0.000	0.000
28	C	65	GLU	-1	-0.946	-0.975	27.318	-9.910	-9.910	0.000	0.000	0.000	0.000
29	C	66	VAL	0	-0.036	-0.019	28.942	-0.271	-0.271	0.000	0.000	0.000	0.000
30	C	67	GLY	0	0.004	-0.004	28.430	0.119	0.119	0.000	0.000	0.000	0.000
31	C	68	PHE	0	-0.035	-0.022	24.749	-0.262	-0.262	0.000	0.000	0.000	0.000
32	C	69	PRO	0	0.015	0.012	21.863	-0.059	-0.059	0.000	0.000	0.000	0.000
33	C	70	VAL	0	0.000	0.001	19.584	-0.565	-0.565	0.000	0.000	0.000	0.000
34	C	71	THR	0	-0.022	-0.008	14.951	0.531	0.531	0.000	0.000	0.000	0.000
35	C	72	PRO	0	0.048	-0.003	18.320	-0.320	-0.320	0.000	0.000	0.000	0.000
36	C	73	GLN	0	-0.013	0.000	17.687	0.105	0.105	0.000	0.000	0.000	0.000
37	C	74	VAL	0	-0.017	0.008	12.829	-0.505	-0.505	0.000	0.000	0.000	0.000
38	C	75	PRO	0	0.011	0.011	13.884	0.491	0.491	0.000	0.000	0.000	0.000
39	C	76	LEU	0	0.002	0.022	15.203	-1.352	-1.352	0.000	0.000	0.000	0.000
40	C	77	ARG	1	0.801	0.892	10.782	22.866	22.866	0.000	0.000	0.000	0.000
41	C	78	PRO	0	0.079	0.032	16.914	-0.685	-0.685	0.000	0.000	0.000	0.000
42	C	79	MET	0	-0.003	0.028	11.987	-1.317	-1.317	0.000	0.000	0.000	0.000
43	C	80	THR	0	-0.010	-0.016	13.167	0.526	0.526	0.000	0.000	0.000	0.000
44	C	81	TYR	0	0.000	-0.018	13.367	-2.078	-2.078	0.000	0.000	0.000	0.000
45	C	82	LYS	1	0.863	0.908	7.448	35.550	35.550	0.000	0.000	0.000	0.000
46	C	83	ALA	0	0.032	0.023	8.707	-2.642	-2.642	0.000	0.000	0.000	0.000
47	C	84	ALA	0	0.067	0.026	9.169	-2.681	-2.681	0.000	0.000	0.000	0.000
48	C	85	VAL	0	0.047	0.049	9.709	-0.655	-0.655	0.000	0.000	0.000	0.000
49	C	86	ASP	-1	-0.858	-0.899	5.141	-43.036	-43.036	0.000	0.000	0.000	0.000
50	C	87	LEU	0	-0.019	-0.001	5.879	-5.513	-5.513	0.000	0.000	0.000	0.000
51	C	88	SER	0	-0.003	-0.022	7.672	1.156	1.156	0.000	0.000	0.000	0.000
52	C	89	HIS	0	-0.031	-0.035	7.050	3.097	3.097	0.000	0.000	0.000	0.000
53	C	90	PHE	0	-0.008	-0.003	3.444	-2.401	-1.816	0.007	-0.159	-0.434	-0.001
54	C	91	LEU	0	0.026	0.005	5.899	2.343	2.343	0.000	0.000	0.000	0.000
55	C	92	LYS	1	0.781	0.910	9.528	22.837	22.837	0.000	0.000	0.000	0.000
56	C	93	GLU	-1	-0.882	-0.910	5.927	-42.784	-42.784	0.000	0.000	0.000	0.000
57	C	94	LYS	1	0.810	0.877	5.171	46.424	46.424	0.000	0.000	0.000	0.000
58	C	95	GLY	0	0.046	0.037	9.761	2.414	2.414	0.000	0.000	0.000	0.000
59	C	96	GLY	0	-0.011	-0.033	12.956	-0.809	-0.809	0.000	0.000	0.000	0.000
60	C	97	LEU	0	-0.006	0.013	14.137	0.755	0.755	0.000	0.000	0.000	0.000
61	C	98	GLU	-1	-0.751	-0.885	15.516	-16.811	-16.811	0.000	0.000	0.000	0.000
62	C	99	GLY	0	-0.025	-0.011	17.410	0.170	0.170	0.000	0.000	0.000	0.000
63	C	100	LEU	0	-0.065	-0.008	18.431	0.632	0.632	0.000	0.000	0.000	0.000
64	C	101	ILE	0	0.046	0.012	21.133	-0.042	-0.042	0.000	0.000	0.000	0.000
65	C	102	HIS	0	-0.031	-0.019	21.897	0.311	0.311	0.000	0.000	0.000	0.000
66	C	103	SER	0	0.007	-0.010	23.710	0.501	0.501	0.000	0.000	0.000	0.000
67	C	104	GLN	0	0.002	-0.003	23.374	-0.282	-0.282	0.000	0.000	0.000	0.000
68	C	105	ARG	1	0.968	0.990	23.479	10.364	10.364	0.000	0.000	0.000	0.000
69	C	106	ARG	1	0.803	0.915	20.955	13.302	13.302	0.000	0.000	0.000	0.000
70	C	107	GLN	0	0.012	-0.011	19.238	-0.510	-0.510	0.000	0.000	0.000	0.000
71	C	108	ASP	-1	-0.796	-0.887	18.840	-14.231	-14.231	0.000	0.000	0.000	0.000
72	C	109	ILE	0	-0.040	-0.022	18.305	-0.619	-0.619	0.000	0.000	0.000	0.000
73	C	110	LEU	0	-0.033	-0.007	12.820	-1.212	-1.212	0.000	0.000	0.000	0.000
74	C	111	ASP	-1	-0.772	-0.889	14.322	-19.161	-19.161	0.000	0.000	0.000	0.000
75	C	112	LEU	0	0.029	0.004	15.427	-0.574	-0.574	0.000	0.000	0.000	0.000
76	C	113	TRP	0	-0.010	0.009	7.868	-0.581	-0.581	0.000	0.000	0.000	0.000
77	C	114	ILE	0	0.001	0.007	9.672	-1.361	-1.361	0.000	0.000	0.000	0.000
78	C	115	TYR	0	0.002	0.003	11.406	-0.675	-0.675	0.000	0.000	0.000	0.000
79	C	116	HIS	0	0.029	0.003	13.333	-0.410	-0.410	0.000	0.000	0.000	0.000
80	C	117	THR	0	-0.098	-0.059	7.796	-1.188	-1.188	0.000	0.000	0.000	0.000
81	C	118	GLN	0	-0.057	-0.031	5.905	-1.068	-1.068	0.000	0.000	0.000	0.000
82	C	119	GLY	0	0.044	0.034	9.250	0.305	0.305	0.000	0.000	0.000	0.000
83	C	120	TYR	0	-0.058	-0.036	10.003	-0.184	-0.184	0.000	0.000	0.000	0.000
84	C	121	PHE	0	0.043	0.018	14.448	-0.003	-0.003	0.000	0.000	0.000	0.000
85	C	122	PRO	0	0.017	0.000	18.051	-0.527	-0.527	0.000	0.000	0.000	0.000
86	C	123	ASP	-1	-0.891	-0.937	19.037	-14.655	-14.655	0.000	0.000	0.000	0.000
87	C	124	TRP	0	0.017	0.004	13.584	-0.134	-0.134	0.000	0.000	0.000	0.000
88	C	125	GLN	0	-0.008	0.016	16.690	0.435	0.435	0.000	0.000	0.000	0.000
89	C	126	ASN	0	0.005	-0.002	18.998	0.855	0.855	0.000	0.000	0.000	0.000
90	C	127	TYR	0	-0.009	-0.024	18.719	-0.587	-0.587	0.000	0.000	0.000	0.000
91	C	128	THR	0	-0.007	0.003	24.299	0.299	0.299	0.000	0.000	0.000	0.000
92	C	129	PRO	0	0.002	-0.009	27.737	-0.103	-0.103	0.000	0.000	0.000	0.000
93	C	130	GLY	0	-0.008	0.008	30.533	-0.241	-0.241	0.000	0.000	0.000	0.000
94	C	131	PRO	0	-0.033	-0.030	32.428	0.205	0.205	0.000	0.000	0.000	0.000
95	C	132	GLY	0	0.028	0.021	31.561	0.076	0.076	0.000	0.000	0.000	0.000
96	C	133	VAL	0	-0.043	-0.029	25.363	-0.232	-0.232	0.000	0.000	0.000	0.000
97	C	134	ARG	1	0.792	0.895	25.092	11.095	11.095	0.000	0.000	0.000	0.000
98	C	135	TYR	0	0.042	0.000	22.828	-0.786	-0.786	0.000	0.000	0.000	0.000
99	C	136	PRO	0	0.024	0.017	18.796	0.501	0.501	0.000	0.000	0.000	0.000
100	C	137	LEU	0	0.013	-0.004	21.419	0.361	0.361	0.000	0.000	0.000	0.000
101	C	138	THR	0	-0.037	-0.038	16.245	0.055	0.055	0.000	0.000	0.000	0.000
102	C	139	PHE	0	0.000	-0.004	18.192	-0.737	-0.737	0.000	0.000	0.000	0.000
103	C	140	GLY	0	0.038	0.001	15.211	-0.632	-0.632	0.000	0.000	0.000	0.000
104	C	141	TRP	0	-0.010	-0.006	11.366	-2.500	-2.500	0.000	0.000	0.000	0.000
105	C	142	CYS	0	-0.068	-0.030	13.147	1.221	1.221	0.000	0.000	0.000	0.000
106	C	143	TYR	0	-0.013	-0.021	12.051	0.292	0.292	0.000	0.000	0.000	0.000
107	C	144	LYS	1	0.868	0.926	17.042	14.413	14.413	0.000	0.000	0.000	0.000
108	C	145	LEU	0	-0.005	0.017	20.834	-0.283	-0.283	0.000	0.000	0.000	0.000
109	C	146	VAL	0	-0.008	-0.016	23.419	0.462	0.462	0.000	0.000	0.000	0.000
110	C	147	PRO	0	0.023	0.011	25.866	-0.119	-0.119	0.000	0.000	0.000	0.000
111	C	148	VAL	0	-0.041	-0.004	27.814	-0.074	-0.074	0.000	0.000	0.000	0.000
112	C	149	GLU	-1	-0.927	-0.975	30.136	-8.775	-8.775	0.000	0.000	0.000	0.000
113	C	150	PRO	0	-0.005	-0.024	31.995	0.125	0.125	0.000	0.000	0.000	0.000
114	C	151	ASP	-1	-0.802	-0.873	30.283	-10.273	-10.273	0.000	0.000	0.000	0.000
115	C	152	LYS	1	0.762	0.892	31.521	10.146	10.146	0.000	0.000	0.000	0.000
116	C	178	ARG	1	0.987	0.984	32.876	9.491	9.491	0.000	0.000	0.000	0.000
117	C	179	GLU	-1	-0.787	-0.877	31.587	-10.055	-10.055	0.000	0.000	0.000	0.000
118	C	180	VAL	0	0.023	0.016	29.097	-0.223	-0.223	0.000	0.000	0.000	0.000
119	C	181	LEU	0	-0.015	-0.003	26.062	0.015	0.015	0.000	0.000	0.000	0.000
120	C	182	GLU	-1	-0.772	-0.876	23.214	-13.108	-13.108	0.000	0.000	0.000	0.000
121	C	183	TRP	0	0.014	0.013	18.256	0.225	0.225	0.000	0.000	0.000	0.000
122	C	184	ARG	1	0.783	0.885	19.417	14.354	14.354	0.000	0.000	0.000	0.000
123	C	185	PHE	0	0.010	-0.009	11.875	0.060	0.060	0.000	0.000	0.000	0.000
124	C	186	ASP	-1	-0.803	-0.907	16.644	-13.548	-13.548	0.000	0.000	0.000	0.000
125	C	187	SER	0	0.048	0.019	14.839	0.041	0.041	0.000	0.000	0.000	0.000
126	C	188	ARG	1	0.873	0.937	16.266	13.152	13.152	0.000	0.000	0.000	0.000
127	C	189	LEU	0	0.016	0.009	17.794	0.546	0.546	0.000	0.000	0.000	0.000
128	C	190	ALA	0	-0.011	0.002	15.001	-0.159	-0.159	0.000	0.000	0.000	0.000
129	C	191	PHE	0	-0.040	-0.021	15.858	-0.052	-0.052	0.000	0.000	0.000	0.000
130	C	192	HIS	0	-0.007	-0.001	20.349	0.328	0.328	0.000	0.000	0.000	0.000
131	C	193	HIS	0	-0.020	0.002	22.469	-0.347	-0.347	0.000	0.000	0.000	0.000
132	C	194	VAL	0	0.029	0.005	23.526	0.488	0.488	0.000	0.000	0.000	0.000
133	C	195	ALA	0	0.030	0.014	24.653	0.538	0.538	0.000	0.000	0.000	0.000
134	C	196	ARG	1	0.838	0.912	26.118	11.621	11.621	0.000	0.000	0.000	0.000
135	C	197	GLU	-1	-0.873	-0.926	27.828	-10.852	-10.852	0.000	0.000	0.000	0.000
136	C	198	LEU	0	-0.030	-0.016	28.027	0.362	0.362	0.000	0.000	0.000	0.000
137	C	199	HIS	1	0.820	0.889	30.184	10.199	10.199	0.000	0.000	0.000	0.000
138	C	200	PRO	0	0.038	0.026	30.656	-0.292	-0.292	0.000	0.000	0.000	0.000
139	C	201	GLU	-1	-0.831	-0.899	32.091	-9.609	-9.609	0.000	0.000	0.000	0.000
140	C	202	TYR	0	-0.027	-0.007	28.402	-0.028	-0.028	0.000	0.000	0.000	0.000
141	C	203	PHE	0	-0.013	0.013	24.339	-0.434	-0.434	0.000	0.000	0.000	0.000
142	C	204	LYS	1	1.000	1.013	27.855	10.038	10.038	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:7:LYS)