FMO DATABASE

FMODB ID: KGJM3

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	OptHSide
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	-856658.330621
FMO2-HF: Nuclear repulsion	813539.39829
FMO2-HF: Total energy	-43118.932332
FMO2-MP2: Total energy	-43244.781872

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.
-8.503	-3.895	18.048	-5.041	-17.612	-0.028

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 : 0.011 / q_NPA : 0.033

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	A	3	ASP	-1	-0.810	-0.905	2.461	-5.979	-2.093	1.321	-2.435	-2.772	-0.010
4	A	4	SER	0	0.001	0.004	5.194	0.489	0.699	-0.001	-0.010	-0.199	0.000
5	A	5	GLU	-1	-0.795	-0.874	2.459	-0.676	0.358	0.846	-0.388	-1.492	0.001
6	A	6	PHE	0	0.017	0.010	2.819	0.037	0.960	6.414	-2.576	-4.761	-0.006
7	A	7	HIS	0	-0.042	-0.017	3.548	1.458	-1.758	0.139	3.523	-0.445	-0.002
8	A	8	ARG	1	0.848	0.902	6.953	-0.557	-0.557	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.013	-0.010	2.925	-1.308	-1.014	1.587	-0.351	-1.530	-0.003
10	A	10	ALA	0	-0.003	-0.006	6.381	-0.496	-0.496	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.829	-0.899	7.732	0.265	0.265	0.000	0.000	0.000	0.000
12	A	12	GLN	0	-0.027	0.000	9.809	-0.107	-0.107	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.041	-0.010	8.244	-0.088	-0.088	0.000	0.000	0.000	0.000
14	A	14	TRP	0	-0.001	-0.027	9.603	0.000	0.000	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.014	0.037	13.292	-0.034	-0.034	0.000	0.000	0.000	0.000
16	A	16	THR	0	-0.026	-0.026	13.530	-0.035	-0.035	0.000	0.000	0.000	0.000
17	A	17	ILE	0	-0.051	-0.031	12.654	-0.024	-0.024	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.890	-0.962	16.384	0.176	0.176	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.904	-0.955	18.732	0.109	0.109	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.876	0.950	16.465	-0.091	-0.091	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.074	-0.056	19.272	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.967	-0.963	22.284	0.067	0.067	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.982	-0.984	23.927	0.065	0.065	0.000	0.000	0.000	0.000
24	A	24	TRP	0	-0.146	-0.080	25.181	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.954	-0.985	26.699	0.040	0.040	0.000	0.000	0.000	0.000
26	A	26	GLY	0	-0.043	-0.015	29.480	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.986	-0.999	31.062	0.033	0.033	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.099	-0.072	29.962	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.934	-0.946	30.886	0.042	0.042	0.000	0.000	0.000	0.000
30	A	30	ILE	0	-0.105	-0.070	24.557	0.001	0.001	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.863	-0.919	26.571	0.067	0.067	0.000	0.000	0.000	0.000
32	A	32	CYS	0	-0.006	-0.012	20.609	0.007	0.007	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.887	-0.926	22.443	0.076	0.076	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.010	0.000	16.912	0.014	0.014	0.000	0.000	0.000	0.000
35	A	35	ASN	0	-0.064	-0.044	20.305	-0.015	-0.015	0.000	0.000	0.000	0.000
36	A	36	GLY	0	-0.024	-0.012	20.077	0.005	0.005	0.000	0.000	0.000	0.000
37	A	37	GLY	0	-0.004	-0.006	16.274	0.012	0.012	0.000	0.000	0.000	0.000
38	A	38	VAL	0	-0.055	-0.027	15.419	0.041	0.041	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.047	0.030	14.596	-0.018	-0.018	0.000	0.000	0.000	0.000
40	A	40	THR	0	-0.052	-0.036	17.861	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	41	ILE	0	0.063	0.035	18.555	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	42	THR	0	-0.082	-0.062	22.358	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	43	PHE	0	0.059	0.025	22.870	0.000	0.000	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.749	-0.865	28.225	0.036	0.036	0.000	0.000	0.000	0.000
45	A	45	ASN	0	-0.141	-0.049	29.886	0.000	0.000	0.000	0.000	0.000	0.000
46	A	46	GLY	0	-0.024	-0.018	30.820	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.120	-0.066	26.930	0.003	0.003	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.966	0.970	23.495	-0.057	-0.057	0.000	0.000	0.000	0.000
49	A	49	ILE	0	-0.010	0.013	18.246	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.050	-0.011	17.508	0.003	0.003	0.000	0.000	0.000	0.000
51	A	51	ILE	0	0.025	0.016	12.413	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	52	ASN	0	-0.026	-0.015	13.128	-0.013	-0.013	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.846	0.924	9.157	-0.596	-0.596	0.000	0.000	0.000	0.000
54	A	54	GLN	0	-0.019	0.000	9.004	-0.125	-0.125	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.797	-0.941	8.043	0.958	0.958	0.000	0.000	0.000	0.000
56	A	56	PRO	0	-0.059	-0.032	7.340	0.053	0.053	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.031	-0.017	7.348	-0.339	-0.339	0.000	0.000	0.000	0.000
58	A	58	HIS	1	0.806	0.906	2.763	-0.216	0.921	2.538	-0.969	-2.706	0.004
59	A	59	GLN	0	-0.010	-0.009	3.912	-0.641	-0.131	0.018	-0.171	-0.357	-0.001
60	A	60	VAL	0	0.009	0.020	6.070	0.165	0.165	0.000	0.000	0.000	0.000
61	A	61	TRP	0	-0.097	-0.076	8.133	-0.119	-0.119	0.000	0.000	0.000	0.000
62	A	62	LEU	0	0.060	0.039	11.628	0.014	0.014	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.031	-0.015	14.474	-0.012	-0.012	0.000	0.000	0.000	0.000
64	A	64	THR	0	0.069	0.023	18.136	0.001	0.001	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.967	0.979	20.853	-0.040	-0.040	0.000	0.000	0.000	0.000
66	A	66	GLN	0	-0.037	-0.014	22.783	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.013	0.003	21.122	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	68	GLY	0	-0.011	0.010	17.610	0.005	0.005	0.000	0.000	0.000	0.000
69	A	69	TYR	0	-0.027	-0.015	14.102	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	70	HIS	1	0.814	0.920	10.725	-0.070	-0.070	0.000	0.000	0.000	0.000
71	A	71	PHE	0	0.045	0.034	7.639	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.797	-0.876	4.559	0.067	0.154	-0.001	-0.006	-0.080	0.000
73	A	73	LEU	0	-0.036	-0.002	2.178	0.308	-1.239	5.057	-1.227	-2.282	-0.006
74	A	74	LYS	1	0.917	0.933	3.794	0.006	0.173	0.001	0.052	-0.219	0.000
75	A	75	GLY	0	-0.045	-0.025	6.746	0.026	0.026	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.921	-0.967	6.940	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.898	-0.939	7.779	0.029	0.029	0.000	0.000	0.000	0.000
78	A	78	TRP	0	-0.011	-0.006	3.100	-1.803	-0.680	0.129	-0.483	-0.769	-0.005
79	A	79	ILE	0	-0.027	-0.011	7.298	0.139	0.139	0.000	0.000	0.000	0.000
80	A	80	CYS	0	-0.022	0.014	8.918	-0.010	-0.010	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.831	-0.929	9.805	0.088	0.088	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.881	0.924	11.514	-0.037	-0.037	0.000	0.000	0.000	0.000
83	A	83	SER	0	-0.061	-0.086	14.945	0.002	0.002	0.000	0.000	0.000	0.000
84	A	84	GLY	0	-0.020	-0.009	13.069	0.005	0.005	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.866	-0.893	13.922	0.036	0.036	0.000	0.000	0.000	0.000
86	A	86	THR	0	0.037	-0.006	11.970	-0.013	-0.013	0.000	0.000	0.000	0.000
87	A	87	PHE	0	0.023	-0.003	10.053	0.017	0.017	0.000	0.000	0.000	0.000
88	A	88	TRP	0	0.042	0.008	12.073	0.019	0.019	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.823	-0.873	14.797	0.041	0.041	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.021	-0.018	14.506	0.004	0.004	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.015	0.001	15.322	0.003	0.003	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.724	-0.848	17.305	0.055	0.055	0.000	0.000	0.000	0.000
93	A	93	GLN	0	-0.041	-0.001	19.929	0.000	0.000	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.016	-0.002	20.065	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.014	-0.004	21.264	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	96	THR	0	0.025	0.016	22.967	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	97	GLN	0	-0.101	-0.050	25.116	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	98	GLN	0	-0.090	-0.076	23.555	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	99	ALA	0	0.051	0.039	26.957	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	100	GLY	0	-0.056	-0.008	28.591	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.776	-0.874	29.119	0.039	0.039	0.000	0.000	0.000	0.000
102	A	102	THR	0	-0.085	-0.053	26.697	0.002	0.002	0.000	0.000	0.000	0.000
103	A	103	VAL	0	0.044	0.039	22.270	0.001	0.001	0.000	0.000	0.000	0.000
104	A	104	SER	0	-0.090	-0.059	22.113	0.000	0.000	0.000	0.000	0.000	0.000
105	A	105	PHE	0	0.047	0.018	19.218	0.002	0.002	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.751	0.860	17.849	-0.045	-0.045	0.000	0.000	0.000	0.000

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