FMO DATABASE

FMODB ID: 4J58N

Calculation Name: 1EW4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1EW4

Chain ID: A

ChEMBL ID:

UniProt ID: P27838

Base Structure: X-ray

Registration Date: 2023-09-23

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	106
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-855202.163024
FMO2-HF: Nuclear repulsion	812082.913092
FMO2-HF: Total energy	-43119.249932
FMO2-MP2: Total energy	-43245.082233

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(A:1:MET)

Summations of interaction energy for fragment #1(A:1:MET)

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.
-10.54	-2.707	14.557	-5.756	-16.635	-0.02

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.033 / q_NPA : 0.042

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

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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	A	3	ASP	-1	-0.811	-0.900	2.747	-4.669	-1.110	0.410	-1.918	-2.051	-0.005
4	A	4	SER	0	0.020	0.010	5.374	0.471	0.653	-0.001	-0.007	-0.174	0.000
5	A	5	GLU	-1	-0.787	-0.850	2.749	0.065	1.115	0.352	-0.254	-1.148	0.000
6	A	6	PHE	0	-0.002	-0.005	2.804	-0.713	0.363	5.896	-2.450	-4.522	0.000
7	A	7	HIS	0	-0.032	-0.016	3.647	0.792	-1.204	0.073	2.298	-0.375	-0.001
8	A	8	ARG	1	0.839	0.888	6.737	-0.953	-0.953	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.025	-0.015	3.121	-0.594	-0.623	1.646	-0.319	-1.299	-0.002
10	A	10	ALA	0	0.003	0.000	6.451	-0.563	-0.563	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.831	-0.905	7.953	0.340	0.340	0.000	0.000	0.000	0.000
12	A	12	GLN	0	-0.016	0.005	10.390	-0.121	-0.121	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.047	-0.005	8.127	-0.117	-0.117	0.000	0.000	0.000	0.000
14	A	14	TRP	0	-0.010	-0.027	9.618	-0.038	-0.038	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.036	0.040	13.484	-0.049	-0.049	0.000	0.000	0.000	0.000
16	A	16	THR	0	-0.012	-0.022	13.905	-0.041	-0.041	0.000	0.000	0.000	0.000
17	A	17	ILE	0	-0.066	-0.041	12.634	-0.041	-0.041	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.910	-0.974	16.508	0.228	0.228	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.910	-0.963	18.785	0.199	0.199	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.857	0.939	16.739	-0.171	-0.171	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.064	-0.038	19.646	-0.015	-0.015	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.941	-0.954	22.657	0.094	0.094	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.984	-0.990	24.174	0.110	0.110	0.000	0.000	0.000	0.000
24	A	24	TRP	0	-0.119	-0.069	25.647	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.963	-0.981	27.185	0.058	0.058	0.000	0.000	0.000	0.000
26	A	26	GLY	0	-0.025	-0.008	30.117	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.999	-1.006	31.366	0.041	0.041	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.099	-0.078	30.167	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.919	-0.961	30.942	0.054	0.054	0.000	0.000	0.000	0.000
30	A	30	ILE	0	-0.108	-0.062	24.913	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.844	-0.885	26.494	0.074	0.074	0.000	0.000	0.000	0.000
32	A	32	CYS	0	-0.008	-0.021	21.095	0.006	0.006	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.844	-0.901	22.397	0.092	0.092	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.022	-0.007	17.092	0.014	0.014	0.000	0.000	0.000	0.000
35	A	35	ASN	0	-0.089	-0.050	20.307	-0.016	-0.016	0.000	0.000	0.000	0.000
36	A	36	GLY	0	-0.028	-0.023	20.106	0.000	0.000	0.000	0.000	0.000	0.000
37	A	37	GLY	0	-0.009	-0.002	16.301	0.005	0.005	0.000	0.000	0.000	0.000
38	A	38	VAL	0	-0.045	-0.022	15.524	0.042	0.042	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.053	0.037	14.526	-0.014	-0.014	0.000	0.000	0.000	0.000
40	A	40	THR	0	-0.061	-0.046	17.526	-0.021	-0.021	0.000	0.000	0.000	0.000
41	A	41	ILE	0	0.070	0.043	18.824	0.004	0.004	0.000	0.000	0.000	0.000
42	A	42	THR	0	-0.082	-0.069	22.386	-0.011	-0.011	0.000	0.000	0.000	0.000
43	A	43	PHE	0	0.081	0.051	23.054	0.003	0.003	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.802	-0.890	28.518	0.035	0.035	0.000	0.000	0.000	0.000
45	A	45	ASN	0	-0.121	-0.052	29.955	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	46	GLY	0	-0.016	-0.009	31.039	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.113	-0.061	27.025	0.001	0.001	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.926	0.937	23.382	-0.050	-0.050	0.000	0.000	0.000	0.000
49	A	49	ILE	0	-0.015	0.012	18.308	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.037	-0.007	17.433	0.006	0.006	0.000	0.000	0.000	0.000
51	A	51	ILE	0	0.032	0.019	12.381	-0.020	-0.020	0.000	0.000	0.000	0.000
52	A	52	ASN	0	-0.032	-0.013	12.933	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.842	0.919	9.149	-0.674	-0.674	0.000	0.000	0.000	0.000
54	A	54	GLN	0	-0.001	0.001	8.510	-0.103	-0.103	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.777	-0.914	7.754	0.711	0.711	0.000	0.000	0.000	0.000
56	A	56	PRO	0	-0.073	-0.044	7.453	-0.125	-0.125	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.047	-0.020	7.434	-0.222	-0.222	0.000	0.000	0.000	0.000
58	A	58	HIS	1	0.757	0.870	2.927	-0.370	0.508	2.687	-0.982	-2.582	0.006
59	A	59	GLN	0	0.013	0.010	3.179	-1.786	-0.507	0.269	-0.668	-0.880	-0.006
60	A	60	VAL	0	0.012	0.014	5.507	0.405	0.405	0.000	0.000	0.000	0.000
61	A	61	TRP	0	-0.083	-0.068	7.598	-0.136	-0.136	0.000	0.000	0.000	0.000
62	A	62	LEU	0	0.059	0.039	11.082	0.046	0.046	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.028	-0.015	14.154	-0.027	-0.027	0.000	0.000	0.000	0.000
64	A	64	THR	0	0.071	0.031	17.881	0.011	0.011	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.968	0.978	20.821	-0.024	-0.024	0.000	0.000	0.000	0.000
66	A	66	GLN	0	-0.008	0.008	22.317	0.000	0.000	0.000	0.000	0.000	0.000
67	A	67	GLY	0	-0.007	-0.006	20.979	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	68	GLY	0	-0.009	0.001	17.316	0.010	0.010	0.000	0.000	0.000	0.000
69	A	69	TYR	0	-0.005	0.006	13.579	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	70	HIS	1	0.811	0.908	9.876	0.161	0.161	0.000	0.000	0.000	0.000
71	A	71	PHE	0	0.038	0.033	7.397	0.024	0.024	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.817	-0.890	3.864	-1.235	-1.072	0.001	-0.027	-0.137	0.000
73	A	73	LEU	0	-0.021	0.007	2.173	0.135	0.077	2.876	-0.797	-2.021	-0.003
74	A	74	LYS	1	0.900	0.944	3.736	-0.294	-0.006	0.007	-0.019	-0.276	-0.001
75	A	75	GLY	0	-0.031	-0.018	6.535	0.080	0.080	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.901	-0.966	7.452	0.367	0.367	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.909	-0.941	8.504	0.130	0.130	0.000	0.000	0.000	0.000
78	A	78	TRP	0	0.001	-0.014	2.813	-2.227	-0.786	0.341	-0.613	-1.170	-0.008
79	A	79	ILE	0	-0.036	-0.017	7.112	0.133	0.133	0.000	0.000	0.000	0.000
80	A	80	CYS	0	-0.019	0.009	8.494	-0.117	-0.117	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.760	-0.881	9.958	-0.157	-0.157	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.748	0.835	11.342	0.162	0.162	0.000	0.000	0.000	0.000
83	A	83	SER	0	-0.064	-0.075	14.415	0.010	0.010	0.000	0.000	0.000	0.000
84	A	84	GLY	0	-0.030	-0.010	12.893	0.019	0.019	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.847	-0.883	13.767	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	86	THR	0	0.038	-0.009	11.868	-0.037	-0.037	0.000	0.000	0.000	0.000
87	A	87	PHE	0	0.011	-0.014	9.846	0.008	0.008	0.000	0.000	0.000	0.000
88	A	88	TRP	0	0.044	0.020	11.920	0.005	0.005	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.794	-0.865	14.767	0.057	0.057	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.025	-0.011	14.397	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.016	0.003	15.220	0.000	0.000	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.675	-0.809	17.265	0.095	0.095	0.000	0.000	0.000	0.000
93	A	93	GLN	0	-0.060	-0.012	19.977	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.012	0.001	19.858	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.027	-0.006	21.199	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	96	THR	0	0.014	0.011	22.903	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	97	GLN	0	-0.125	-0.061	24.396	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	98	GLN	0	-0.068	-0.059	23.375	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	99	ALA	0	0.028	0.037	26.903	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	100	GLY	0	-0.054	-0.019	28.634	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.798	-0.872	29.422	0.049	0.049	0.000	0.000	0.000	0.000
102	A	102	THR	0	-0.065	-0.058	26.582	0.000	0.000	0.000	0.000	0.000	0.000
103	A	103	VAL	0	0.031	0.042	22.454	0.003	0.003	0.000	0.000	0.000	0.000
104	A	104	SER	0	-0.081	-0.069	21.896	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	105	PHE	0	0.043	0.013	19.210	0.004	0.004	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.698	0.826	17.807	-0.071	-0.071	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1:MET)