FMO DATABASE

FMODB ID: 5J67Z

Calculation Name: 4EVM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4EVM

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H2

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	137
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1287166.429425
FMO2-HF: Nuclear repulsion	1233008.534792
FMO2-HF: Total energy	-54157.894633
FMO2-MP2: Total energy	-54316.835601

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:51:GLU)

Summations of interaction energy for fragment #1(A:51:GLU)

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.
-27.982	-23.513	15.677	-10.402	-9.743	0.078

Interaction energy analysis for fragmet #1(A:51:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.895 / q_NPA : -0.942

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	53	ALA	0	-0.005	-0.002	2.895	4.786	8.105	0.324	-1.801	-1.843	0.001
4	A	54	ASP	-1	-0.767	-0.864	5.091	31.520	31.638	-0.001	-0.003	-0.114	0.000
5	A	55	PHE	0	-0.066	-0.035	7.340	-2.724	-2.724	0.000	0.000	0.000	0.000
6	A	56	GLU	-1	-0.784	-0.875	10.840	19.210	19.210	0.000	0.000	0.000	0.000
7	A	57	LEU	0	-0.041	-0.015	14.257	-0.981	-0.981	0.000	0.000	0.000	0.000
8	A	58	MET	0	-0.005	0.014	17.150	-0.151	-0.151	0.000	0.000	0.000	0.000
9	A	59	GLY	0	0.041	0.017	20.660	0.003	0.003	0.000	0.000	0.000	0.000
10	A	60	VAL	0	-0.047	-0.035	22.166	-0.483	-0.483	0.000	0.000	0.000	0.000
11	A	61	ASP	-1	-0.809	-0.883	23.562	12.858	12.858	0.000	0.000	0.000	0.000
12	A	62	GLY	0	-0.017	-0.005	25.299	-0.260	-0.260	0.000	0.000	0.000	0.000
13	A	63	LYS	1	0.854	0.925	21.669	-12.922	-12.922	0.000	0.000	0.000	0.000
14	A	64	THR	0	-0.056	-0.035	17.629	-0.016	-0.016	0.000	0.000	0.000	0.000
15	A	65	TYR	0	-0.062	-0.042	15.654	0.119	0.119	0.000	0.000	0.000	0.000
16	A	66	ARG	1	0.888	0.908	11.990	-19.214	-19.214	0.000	0.000	0.000	0.000
17	A	67	LEU	0	-0.017	0.009	6.503	-0.311	-0.311	0.000	0.000	0.000	0.000
18	A	68	SER	0	-0.054	-0.070	7.398	0.556	0.556	0.000	0.000	0.000	0.000
19	A	69	ASP	-1	-0.848	-0.932	8.417	21.853	21.853	0.000	0.000	0.000	0.000
20	A	70	TYR	0	-0.105	-0.061	10.492	-1.934	-1.934	0.000	0.000	0.000	0.000
21	A	71	LYS	1	0.899	0.951	1.745	-112.992	-114.649	11.700	-5.977	-4.066	0.082
22	A	72	GLY	0	-0.019	-0.004	8.478	-2.972	-2.972	0.000	0.000	0.000	0.000
23	A	73	LYS	1	0.812	0.897	10.734	-20.776	-20.776	0.000	0.000	0.000	0.000
24	A	74	LYS	1	0.829	0.923	10.392	-16.714	-16.714	0.000	0.000	0.000	0.000
25	A	75	VAL	0	0.019	0.002	9.913	-1.466	-1.466	0.000	0.000	0.000	0.000
26	A	76	TYR	0	-0.011	-0.010	11.554	0.104	0.104	0.000	0.000	0.000	0.000
27	A	77	LEU	0	0.005	0.006	10.434	-0.529	-0.529	0.000	0.000	0.000	0.000
28	A	78	LYS	1	0.891	0.954	14.297	-12.768	-12.768	0.000	0.000	0.000	0.000
29	A	79	PHE	0	0.005	-0.003	12.745	-0.387	-0.387	0.000	0.000	0.000	0.000
30	A	80	TRP	0	-0.047	-0.059	18.158	-0.877	-0.877	0.000	0.000	0.000	0.000
31	A	81	ALA	0	0.044	0.022	21.892	0.181	0.181	0.000	0.000	0.000	0.000
32	A	82	SER	0	-0.062	-0.072	24.955	-0.337	-0.337	0.000	0.000	0.000	0.000
33	A	83	TRP	0	-0.002	0.007	25.517	-0.259	-0.259	0.000	0.000	0.000	0.000
34	A	84	CYS	0	-0.072	-0.012	24.493	0.095	0.095	0.000	0.000	0.000	0.000
35	A	85	SER	0	0.052	0.017	28.189	0.208	0.208	0.000	0.000	0.000	0.000
36	A	86	ILE	0	0.033	0.019	26.180	0.020	0.020	0.000	0.000	0.000	0.000
37	A	88	LEU	0	0.037	0.007	26.121	0.141	0.141	0.000	0.000	0.000	0.000
38	A	89	ALA	0	-0.025	-0.014	29.172	-0.056	-0.056	0.000	0.000	0.000	0.000
39	A	90	SER	0	0.011	-0.008	25.588	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	91	LEU	0	-0.064	-0.017	24.338	0.366	0.366	0.000	0.000	0.000	0.000
41	A	92	PRO	0	0.026	0.017	26.656	0.227	0.227	0.000	0.000	0.000	0.000
42	A	93	ASP	-1	-0.865	-0.925	26.048	10.474	10.474	0.000	0.000	0.000	0.000
43	A	94	THR	0	-0.057	-0.032	21.045	0.386	0.386	0.000	0.000	0.000	0.000
44	A	95	ASP	-1	-0.774	-0.886	23.258	11.497	11.497	0.000	0.000	0.000	0.000
45	A	96	GLU	-1	-0.801	-0.879	25.689	10.534	10.534	0.000	0.000	0.000	0.000
46	A	97	ILE	0	-0.005	0.004	20.403	0.205	0.205	0.000	0.000	0.000	0.000
47	A	98	ALA	0	-0.001	-0.005	21.513	0.456	0.456	0.000	0.000	0.000	0.000
48	A	99	LYS	1	0.789	0.883	22.501	-10.089	-10.089	0.000	0.000	0.000	0.000
49	A	100	GLU	-1	-0.875	-0.922	24.841	11.160	11.160	0.000	0.000	0.000	0.000
50	A	101	ALA	0	-0.038	0.002	19.932	0.070	0.070	0.000	0.000	0.000	0.000
51	A	102	GLY	0	0.036	0.024	21.429	0.280	0.280	0.000	0.000	0.000	0.000
52	A	103	ASP	-1	-0.892	-0.968	19.914	16.053	16.053	0.000	0.000	0.000	0.000
53	A	104	ASP	-1	-0.961	-0.963	18.510	15.746	15.746	0.000	0.000	0.000	0.000
54	A	105	TYR	0	-0.134	-0.089	15.508	1.361	1.361	0.000	0.000	0.000	0.000
55	A	106	VAL	0	0.001	0.011	14.021	-0.853	-0.853	0.000	0.000	0.000	0.000
56	A	107	VAL	0	-0.011	0.002	15.340	0.590	0.590	0.000	0.000	0.000	0.000
57	A	108	LEU	0	0.002	0.004	13.083	-0.254	-0.254	0.000	0.000	0.000	0.000
58	A	109	THR	0	-0.040	-0.032	16.878	-0.178	-0.178	0.000	0.000	0.000	0.000
59	A	110	VAL	0	0.014	0.007	15.155	0.150	0.150	0.000	0.000	0.000	0.000
60	A	111	VAL	0	0.007	0.017	18.576	-0.359	-0.359	0.000	0.000	0.000	0.000
61	A	112	SER	0	0.041	0.004	19.236	0.505	0.505	0.000	0.000	0.000	0.000
62	A	113	PRO	0	-0.018	-0.019	21.817	-0.380	-0.380	0.000	0.000	0.000	0.000
63	A	114	GLY	0	0.018	0.019	24.545	0.231	0.231	0.000	0.000	0.000	0.000
64	A	115	HIS	0	-0.031	-0.004	22.130	-0.113	-0.113	0.000	0.000	0.000	0.000
65	A	116	LYS	1	0.859	0.924	20.353	-12.505	-12.505	0.000	0.000	0.000	0.000
66	A	117	GLY	0	0.037	0.006	24.681	-0.110	-0.110	0.000	0.000	0.000	0.000
67	A	118	GLU	-1	-0.793	-0.820	25.217	10.571	10.571	0.000	0.000	0.000	0.000
68	A	119	GLN	0	-0.028	-0.036	27.444	-0.300	-0.300	0.000	0.000	0.000	0.000
69	A	120	SER	0	0.013	-0.035	28.262	0.476	0.476	0.000	0.000	0.000	0.000
70	A	121	GLU	-1	-0.798	-0.910	25.421	11.971	11.971	0.000	0.000	0.000	0.000
71	A	122	ALA	0	-0.017	-0.011	27.938	-0.010	-0.010	0.000	0.000	0.000	0.000
72	A	123	ASP	-1	-0.863	-0.899	31.314	8.836	8.836	0.000	0.000	0.000	0.000
73	A	124	PHE	0	0.000	0.008	26.187	-0.104	-0.104	0.000	0.000	0.000	0.000
74	A	125	LYS	1	0.931	0.947	25.946	-11.571	-11.571	0.000	0.000	0.000	0.000
75	A	126	ASN	0	-0.030	-0.016	30.272	-0.046	-0.046	0.000	0.000	0.000	0.000
76	A	127	TRP	0	0.045	0.034	28.646	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	128	TYR	0	0.043	0.011	27.302	-0.062	-0.062	0.000	0.000	0.000	0.000
78	A	129	LYS	1	0.848	0.921	31.218	-9.262	-9.262	0.000	0.000	0.000	0.000
79	A	130	GLY	0	-0.023	0.007	33.904	-0.193	-0.193	0.000	0.000	0.000	0.000
80	A	131	LEU	0	-0.092	-0.042	29.310	-0.113	-0.113	0.000	0.000	0.000	0.000
81	A	132	ASP	-1	-0.824	-0.895	32.387	9.122	9.122	0.000	0.000	0.000	0.000
82	A	133	TYR	0	-0.011	-0.013	27.462	-0.026	-0.026	0.000	0.000	0.000	0.000
83	A	134	LYS	1	0.814	0.881	28.194	-8.968	-8.968	0.000	0.000	0.000	0.000
84	A	135	ASN	0	-0.074	-0.057	25.453	0.132	0.132	0.000	0.000	0.000	0.000
85	A	136	LEU	0	0.010	0.018	22.192	0.635	0.635	0.000	0.000	0.000	0.000
86	A	137	PRO	0	-0.013	0.015	19.340	-0.314	-0.314	0.000	0.000	0.000	0.000
87	A	138	VAL	0	-0.014	0.004	20.935	0.220	0.220	0.000	0.000	0.000	0.000
88	A	139	LEU	0	-0.012	-0.003	15.748	-0.386	-0.386	0.000	0.000	0.000	0.000
89	A	140	VAL	0	-0.001	-0.009	19.772	-0.312	-0.312	0.000	0.000	0.000	0.000
90	A	141	ASP	-1	-0.739	-0.856	16.723	16.765	16.765	0.000	0.000	0.000	0.000
91	A	142	PRO	0	-0.018	-0.016	19.357	-0.140	-0.140	0.000	0.000	0.000	0.000
92	A	143	SER	0	-0.106	-0.075	17.634	-0.195	-0.195	0.000	0.000	0.000	0.000
93	A	144	GLY	0	0.025	0.011	19.061	-0.169	-0.169	0.000	0.000	0.000	0.000
94	A	145	LYS	1	0.968	0.983	14.076	-16.559	-16.559	0.000	0.000	0.000	0.000
95	A	146	LEU	0	0.042	0.026	11.994	0.697	0.697	0.000	0.000	0.000	0.000
96	A	147	LEU	0	-0.037	-0.021	12.788	0.322	0.322	0.000	0.000	0.000	0.000
97	A	148	GLU	-1	-0.977	-0.978	13.530	17.650	17.650	0.000	0.000	0.000	0.000
98	A	149	THR	0	0.019	0.004	8.880	0.224	0.224	0.000	0.000	0.000	0.000
99	A	150	TYR	0	-0.030	-0.022	7.717	1.404	1.404	0.000	0.000	0.000	0.000
100	A	151	GLY	0	0.008	0.020	10.354	-0.555	-0.555	0.000	0.000	0.000	0.000
101	A	152	VAL	0	-0.017	-0.003	12.841	-0.901	-0.901	0.000	0.000	0.000	0.000
102	A	153	ARG	1	0.923	0.950	15.600	-13.762	-13.762	0.000	0.000	0.000	0.000
103	A	154	SER	0	-0.043	-0.023	18.881	-0.590	-0.590	0.000	0.000	0.000	0.000
104	A	155	TYR	0	-0.002	0.030	19.407	0.409	0.409	0.000	0.000	0.000	0.000
105	A	156	PRO	0	0.048	-0.004	20.775	-0.514	-0.514	0.000	0.000	0.000	0.000
106	A	157	THR	0	-0.033	-0.019	14.742	-0.174	-0.174	0.000	0.000	0.000	0.000
107	A	158	GLN	0	-0.012	0.011	16.066	0.580	0.580	0.000	0.000	0.000	0.000
108	A	159	ALA	0	0.018	0.002	10.614	0.178	0.178	0.000	0.000	0.000	0.000
109	A	160	PHE	0	0.007	0.004	10.790	-0.509	-0.509	0.000	0.000	0.000	0.000
110	A	161	ILE	0	0.023	0.011	5.429	0.863	0.863	0.000	0.000	0.000	0.000
111	A	162	ASP	-1	-0.783	-0.893	6.082	38.747	38.747	0.000	0.000	0.000	0.000
112	A	163	LYS	1	0.903	0.948	7.522	-19.959	-19.959	0.000	0.000	0.000	0.000
113	A	164	GLU	-1	-0.899	-0.943	5.775	40.614	40.614	0.000	0.000	0.000	0.000
114	A	165	GLY	0	-0.010	0.003	3.541	14.550	15.206	0.013	-0.147	-0.521	0.000
115	A	166	LYS	1	0.883	0.927	2.074	-51.148	-48.426	3.599	-3.528	-2.793	-0.004
116	A	167	LEU	0	-0.041	-0.013	3.035	-5.542	-6.294	0.043	1.054	-0.345	-0.001
117	A	168	VAL	0	-0.014	-0.002	5.194	0.097	0.160	-0.001	0.000	-0.061	0.000
118	A	169	LYS	1	0.935	0.967	7.848	-17.503	-17.503	0.000	0.000	0.000	0.000
119	A	170	THR	0	0.003	0.001	10.121	0.367	0.367	0.000	0.000	0.000	0.000
120	A	171	HIS	0	-0.008	-0.012	12.532	-0.127	-0.127	0.000	0.000	0.000	0.000
121	A	172	PRO	0	-0.011	0.013	16.275	-0.025	-0.025	0.000	0.000	0.000	0.000
122	A	173	GLY	0	0.024	-0.006	18.695	-0.457	-0.457	0.000	0.000	0.000	0.000
123	A	174	PHE	0	0.005	-0.011	21.110	0.488	0.488	0.000	0.000	0.000	0.000
124	A	175	MET	0	-0.052	-0.015	18.549	0.379	0.379	0.000	0.000	0.000	0.000
125	A	176	GLU	-1	-0.822	-0.903	22.558	10.923	10.923	0.000	0.000	0.000	0.000
126	A	177	LYS	1	0.910	0.935	23.513	-10.572	-10.572	0.000	0.000	0.000	0.000
127	A	178	ASP	-1	-0.847	-0.944	23.385	11.373	11.373	0.000	0.000	0.000	0.000
128	A	179	ALA	0	-0.057	-0.022	22.044	0.428	0.428	0.000	0.000	0.000	0.000
129	A	180	ILE	0	-0.031	-0.008	18.175	0.817	0.817	0.000	0.000	0.000	0.000
130	A	181	LEU	0	0.038	0.019	18.627	0.911	0.911	0.000	0.000	0.000	0.000
131	A	182	GLN	0	-0.028	-0.017	19.916	0.113	0.113	0.000	0.000	0.000	0.000
132	A	183	THR	0	-0.037	-0.034	14.919	0.468	0.468	0.000	0.000	0.000	0.000
133	A	184	LEU	0	0.016	0.003	14.143	1.126	1.126	0.000	0.000	0.000	0.000
134	A	185	LYS	1	0.865	0.936	15.842	-11.804	-11.804	0.000	0.000	0.000	0.000
135	A	186	GLU	-1	-0.886	-0.916	16.443	14.770	14.770	0.000	0.000	0.000	0.000
136	A	187	LEU	0	-0.044	-0.008	10.932	1.106	1.106	0.000	0.000	0.000	0.000
137	A	188	ALA	0	0.025	0.014	12.039	-1.406	-1.406	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:51:GLU)