FMO DATABASE

FMODB ID: QVZJY

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	OptH
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	-856253.825744
FMO2-HF: Nuclear repulsion	813135.56343
FMO2-HF: Total energy	-43118.262313
FMO2-MP2: Total energy	-43244.161789

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.
-10.455	-7.404	19.317	-4.837	-17.525	-0.033

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 : -0.021 / q_NPA : 0.000

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	-0.817	-0.916	2.321	-5.849	-3.690	2.205	-1.828	-2.535	-0.016
4	A	4	SER	0	-0.016	-0.005	5.001	0.367	0.566	-0.001	-0.009	-0.189	0.000
5	A	5	GLU	-1	-0.890	-0.950	2.460	-2.288	-1.290	2.077	-0.646	-2.429	-0.002
6	A	6	PHE	0	0.013	0.003	2.995	-0.484	1.323	4.171	-2.043	-3.934	-0.004
7	A	7	HIS	0	-0.065	-0.035	3.648	1.077	-1.461	0.103	2.843	-0.407	-0.001
8	A	8	ARG	1	0.967	0.996	6.924	-0.021	-0.021	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.024	-0.019	2.491	-1.041	-1.307	2.563	-0.392	-1.904	-0.005
10	A	10	ALA	0	-0.002	-0.006	6.027	-0.347	-0.347	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.863	-0.935	7.633	0.061	0.061	0.000	0.000	0.000	0.000
12	A	12	GLN	0	-0.023	0.002	9.174	-0.050	-0.050	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.053	-0.026	8.239	-0.045	-0.045	0.000	0.000	0.000	0.000
14	A	14	TRP	0	0.007	-0.031	10.205	0.016	0.016	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.017	0.043	13.196	-0.016	-0.016	0.000	0.000	0.000	0.000
16	A	16	THR	0	-0.039	-0.019	13.486	-0.023	-0.023	0.000	0.000	0.000	0.000
17	A	17	ILE	0	-0.052	-0.033	12.880	-0.009	-0.009	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.906	-0.971	16.280	0.025	0.025	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.897	-0.954	18.481	-0.045	-0.045	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.887	0.959	15.786	0.122	0.122	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.080	-0.060	19.286	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.981	-0.963	22.215	-0.022	-0.022	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.945	-0.972	23.491	-0.039	-0.039	0.000	0.000	0.000	0.000
24	A	24	TRP	0	-0.159	-0.080	25.142	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.961	-0.989	26.559	-0.030	-0.030	0.000	0.000	0.000	0.000
26	A	26	GLY	0	-0.043	-0.016	29.406	0.000	0.000	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.986	-0.999	30.985	-0.031	-0.031	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.100	-0.071	30.119	0.002	0.002	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.924	-0.952	30.944	-0.026	-0.026	0.000	0.000	0.000	0.000
30	A	30	ILE	0	-0.105	-0.070	24.636	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.883	-0.931	26.748	-0.016	-0.016	0.000	0.000	0.000	0.000
32	A	32	CYS	0	-0.064	-0.040	20.395	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.890	-0.920	22.669	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	34	ILE	0	0.029	0.008	17.306	0.005	0.005	0.000	0.000	0.000	0.000
35	A	35	ASN	0	-0.059	-0.039	20.686	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	36	GLY	0	-0.030	-0.019	20.167	0.002	0.002	0.000	0.000	0.000	0.000
37	A	37	GLY	0	-0.004	-0.007	16.358	0.008	0.008	0.000	0.000	0.000	0.000
38	A	38	VAL	0	-0.060	-0.029	15.663	0.021	0.021	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.046	0.034	14.776	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	40	THR	0	-0.048	-0.038	18.203	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	41	ILE	0	0.060	0.039	18.810	0.000	0.000	0.000	0.000	0.000	0.000
42	A	42	THR	0	-0.057	-0.046	22.675	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	43	PHE	0	0.061	0.025	23.197	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.738	-0.850	28.552	-0.027	-0.027	0.000	0.000	0.000	0.000
45	A	45	ASN	0	-0.084	-0.015	30.305	0.002	0.002	0.000	0.000	0.000	0.000
46	A	46	GLY	0	-0.024	-0.018	31.277	0.001	0.001	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.135	-0.069	27.425	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.980	0.974	24.044	0.022	0.022	0.000	0.000	0.000	0.000
49	A	49	ILE	0	0.004	0.017	18.647	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.057	-0.014	18.109	0.005	0.005	0.000	0.000	0.000	0.000
51	A	51	ILE	0	0.034	0.022	12.832	-0.013	-0.013	0.000	0.000	0.000	0.000
52	A	52	ASN	0	0.008	0.004	13.785	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.882	0.955	9.316	-0.324	-0.324	0.000	0.000	0.000	0.000
54	A	54	GLN	0	-0.042	-0.016	9.373	-0.101	-0.101	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.789	-0.924	8.200	0.565	0.565	0.000	0.000	0.000	0.000
56	A	56	PRO	0	-0.056	-0.032	7.338	-0.059	-0.059	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.026	-0.015	7.327	-0.275	-0.275	0.000	0.000	0.000	0.000
58	A	58	HIS	1	0.814	0.924	2.863	-0.475	1.523	1.673	-0.978	-2.692	0.003
59	A	59	GLN	0	0.004	-0.004	4.575	0.337	0.806	0.018	-0.126	-0.361	0.000
60	A	60	VAL	0	0.010	0.021	6.743	0.108	0.108	0.000	0.000	0.000	0.000
61	A	61	TRP	0	-0.107	-0.076	8.848	-0.120	-0.120	0.000	0.000	0.000	0.000
62	A	62	LEU	0	0.059	0.039	12.408	0.017	0.017	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.032	-0.015	15.127	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	64	THR	0	0.068	0.029	18.834	0.005	0.005	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.954	0.973	21.461	0.044	0.044	0.000	0.000	0.000	0.000
66	A	66	GLN	0	-0.050	-0.024	23.415	0.005	0.005	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.004	-0.003	21.867	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	GLY	0	-0.010	0.010	18.388	0.007	0.007	0.000	0.000	0.000	0.000
69	A	69	TYR	0	-0.029	-0.017	14.826	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	70	HIS	1	0.816	0.916	11.500	0.147	0.147	0.000	0.000	0.000	0.000
71	A	71	PHE	0	0.054	0.039	8.140	-0.038	-0.038	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.798	-0.883	5.010	-0.462	-0.462	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.037	0.000	2.037	0.984	-1.623	6.494	-1.450	-2.437	-0.007
74	A	74	LYS	1	0.909	0.931	3.846	-0.138	0.144	0.002	-0.033	-0.251	0.000
75	A	75	GLY	0	-0.046	-0.023	6.522	0.206	0.206	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.912	-0.962	6.892	-0.572	-0.572	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.901	-0.948	7.633	-0.308	-0.308	0.000	0.000	0.000	0.000
78	A	78	TRP	0	-0.002	-0.001	3.805	-1.190	-0.640	0.012	-0.175	-0.386	-0.001
79	A	79	ILE	0	-0.025	-0.004	7.387	0.196	0.196	0.000	0.000	0.000	0.000
80	A	80	CYS	0	-0.023	0.003	9.395	-0.015	-0.015	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.845	-0.927	10.076	-0.260	-0.260	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.888	0.927	11.787	0.175	0.175	0.000	0.000	0.000	0.000
83	A	83	SER	0	-0.018	-0.022	15.235	0.010	0.010	0.000	0.000	0.000	0.000
84	A	84	GLY	0	-0.009	-0.006	13.139	0.017	0.017	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.930	-0.962	14.114	-0.175	-0.175	0.000	0.000	0.000	0.000
86	A	86	THR	0	0.074	0.031	12.118	-0.031	-0.031	0.000	0.000	0.000	0.000
87	A	87	PHE	0	0.015	-0.005	10.327	0.044	0.044	0.000	0.000	0.000	0.000
88	A	88	TRP	0	0.022	-0.007	11.693	0.054	0.054	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.850	-0.909	14.813	-0.158	-0.158	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.028	-0.025	14.736	0.023	0.023	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.030	-0.009	15.575	0.020	0.020	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.820	-0.918	17.565	-0.110	-0.110	0.000	0.000	0.000	0.000
93	A	93	GLN	0	-0.046	-0.006	20.140	0.016	0.016	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.012	-0.004	20.506	0.010	0.010	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.014	-0.005	21.524	0.009	0.009	0.000	0.000	0.000	0.000
96	A	96	THR	0	0.026	0.019	23.224	0.007	0.007	0.000	0.000	0.000	0.000
97	A	97	GLN	0	-0.083	-0.037	25.409	0.003	0.003	0.000	0.000	0.000	0.000
98	A	98	GLN	0	-0.100	-0.087	24.010	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	99	ALA	0	0.040	0.028	27.227	0.004	0.004	0.000	0.000	0.000	0.000
100	A	100	GLY	0	-0.061	-0.010	28.843	0.003	0.003	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.778	-0.878	29.298	-0.039	-0.039	0.000	0.000	0.000	0.000
102	A	102	THR	0	-0.085	-0.050	26.671	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	103	VAL	0	0.039	0.036	22.274	0.002	0.002	0.000	0.000	0.000	0.000
104	A	104	SER	0	-0.055	-0.029	22.164	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	105	PHE	0	0.053	0.009	18.984	0.004	0.004	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.840	0.933	17.210	0.139	0.139	0.000	0.000	0.000	0.000

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