FMO DATABASE

FMODB ID: G6131

Calculation Name: 1EZ3-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1EZ3

Chain ID: C

ChEMBL ID:

UniProt ID: P32851

Base Structure: X-ray

Registration Date: 2023-09-20

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	124
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1019790.392519
FMO2-HF: Nuclear repulsion	968254.669458
FMO2-HF: Total energy	-51535.723061
FMO2-MP2: Total energy	-51685.561668

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:26:ARG)

Summations of interaction energy for fragment #1(C:26:ARG)

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.
-0.26000000000001	1.831	0.078	-0.724	-1.446	-0.001

Interaction energy analysis for fragmet #1(C:26:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.923 / q_NPA : 0.926

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	28	ARG	1	0.888	0.938	3.220	36.350	38.350	0.078	-0.708	-1.371	-0.001
4	C	29	PHE	0	0.050	0.012	4.330	3.510	3.601	0.000	-0.016	-0.075	0.000
5	C	30	MET	0	0.002	-0.010	7.857	1.980	1.980	0.000	0.000	0.000	0.000
6	C	31	ASP	-1	-0.898	-0.927	6.351	-29.583	-29.583	0.000	0.000	0.000	0.000
7	C	32	GLU	-1	-0.851	-0.926	7.176	-24.446	-24.446	0.000	0.000	0.000	0.000
8	C	33	PHE	0	-0.072	-0.032	9.796	2.590	2.590	0.000	0.000	0.000	0.000
9	C	34	PHE	0	-0.013	-0.034	12.320	1.782	1.782	0.000	0.000	0.000	0.000
10	C	35	GLU	-1	-0.879	-0.927	9.721	-22.042	-22.042	0.000	0.000	0.000	0.000
11	C	36	GLN	0	0.043	0.005	13.709	1.861	1.861	0.000	0.000	0.000	0.000
12	C	37	VAL	0	-0.089	-0.036	15.391	1.216	1.216	0.000	0.000	0.000	0.000
13	C	38	GLU	-1	-0.809	-0.912	17.080	-12.813	-12.813	0.000	0.000	0.000	0.000
14	C	39	GLU	-1	-0.911	-0.942	16.761	-14.206	-14.206	0.000	0.000	0.000	0.000
15	C	40	ILE	0	-0.057	-0.038	18.735	0.913	0.913	0.000	0.000	0.000	0.000
16	C	41	ARG	1	0.835	0.910	21.317	13.166	13.166	0.000	0.000	0.000	0.000
17	C	42	GLY	0	0.068	0.048	22.079	0.512	0.512	0.000	0.000	0.000	0.000
18	C	43	PHE	0	-0.053	-0.036	20.382	0.471	0.471	0.000	0.000	0.000	0.000
19	C	44	ILE	0	-0.028	-0.023	24.771	0.480	0.480	0.000	0.000	0.000	0.000
20	C	45	ASP	-1	-0.874	-0.937	26.742	-9.932	-9.932	0.000	0.000	0.000	0.000
21	C	46	LYS	1	0.935	0.978	27.164	9.583	9.583	0.000	0.000	0.000	0.000
22	C	47	ILE	0	-0.056	-0.034	28.393	0.352	0.352	0.000	0.000	0.000	0.000
23	C	48	ALA	0	0.027	0.003	30.978	0.329	0.329	0.000	0.000	0.000	0.000
24	C	49	GLU	-1	-0.937	-0.958	31.336	-8.825	-8.825	0.000	0.000	0.000	0.000
25	C	50	ASN	0	0.001	-0.009	31.452	0.327	0.327	0.000	0.000	0.000	0.000
26	C	51	VAL	0	-0.014	-0.008	34.851	0.274	0.274	0.000	0.000	0.000	0.000
27	C	52	GLU	-1	-0.858	-0.939	36.882	-7.201	-7.201	0.000	0.000	0.000	0.000
28	C	53	GLU	-1	-0.889	-0.949	37.591	-7.091	-7.091	0.000	0.000	0.000	0.000
29	C	54	VAL	0	-0.015	-0.010	38.466	0.216	0.216	0.000	0.000	0.000	0.000
30	C	55	LYS	1	0.753	0.862	40.814	7.442	7.442	0.000	0.000	0.000	0.000
31	C	56	ARG	1	0.927	0.961	38.515	7.545	7.545	0.000	0.000	0.000	0.000
32	C	57	LYS	1	0.891	0.951	41.302	7.081	7.081	0.000	0.000	0.000	0.000
33	C	58	HIS	1	0.832	0.913	43.750	6.766	6.766	0.000	0.000	0.000	0.000
34	C	59	SER	0	0.025	0.011	46.881	0.174	0.174	0.000	0.000	0.000	0.000
35	C	60	ALA	0	0.002	0.016	48.071	0.138	0.138	0.000	0.000	0.000	0.000
36	C	61	ILE	0	-0.038	-0.026	47.133	0.131	0.131	0.000	0.000	0.000	0.000
37	C	62	LEU	0	-0.040	-0.030	50.678	0.101	0.101	0.000	0.000	0.000	0.000
38	C	63	ALA	0	-0.027	-0.005	52.709	0.111	0.111	0.000	0.000	0.000	0.000
39	C	64	SER	0	-0.017	0.005	54.054	0.146	0.146	0.000	0.000	0.000	0.000
40	C	65	PRO	0	-0.005	-0.003	55.785	-0.023	-0.023	0.000	0.000	0.000	0.000
41	C	66	ASN	0	-0.037	-0.026	57.182	0.067	0.067	0.000	0.000	0.000	0.000
42	C	67	PRO	0	-0.060	-0.030	51.932	-0.066	-0.066	0.000	0.000	0.000	0.000
43	C	68	ASP	-1	-0.839	-0.913	49.605	-5.869	-5.869	0.000	0.000	0.000	0.000
44	C	69	GLU	-1	-0.942	-0.978	48.753	-5.942	-5.942	0.000	0.000	0.000	0.000
45	C	70	LYS	1	1.054	1.020	45.884	6.043	6.043	0.000	0.000	0.000	0.000
46	C	71	THR	0	-0.031	-0.005	44.882	-0.132	-0.132	0.000	0.000	0.000	0.000
47	C	72	LYS	1	0.900	0.940	44.799	5.674	5.674	0.000	0.000	0.000	0.000
48	C	73	GLU	-1	-0.868	-0.932	43.399	-6.513	-6.513	0.000	0.000	0.000	0.000
49	C	74	GLU	-1	-0.828	-0.909	40.732	-6.911	-6.911	0.000	0.000	0.000	0.000
50	C	75	LEU	0	-0.070	-0.028	39.904	-0.189	-0.189	0.000	0.000	0.000	0.000
51	C	76	GLU	-1	-0.946	-1.005	40.280	-6.823	-6.823	0.000	0.000	0.000	0.000
52	C	77	GLU	-1	-0.907	-0.948	36.896	-7.561	-7.561	0.000	0.000	0.000	0.000
53	C	78	LEU	0	0.040	0.021	35.666	-0.251	-0.251	0.000	0.000	0.000	0.000
54	C	79	MET	0	-0.098	-0.029	35.519	-0.182	-0.182	0.000	0.000	0.000	0.000
55	C	80	SER	0	-0.050	-0.011	34.903	-0.209	-0.209	0.000	0.000	0.000	0.000
56	C	81	ASP	-1	-0.892	-0.954	31.636	-8.860	-8.860	0.000	0.000	0.000	0.000
57	C	82	ILE	0	-0.055	-0.021	30.886	-0.390	-0.390	0.000	0.000	0.000	0.000
58	C	83	LYS	1	0.958	0.972	31.581	7.388	7.388	0.000	0.000	0.000	0.000
59	C	84	LYS	1	0.955	0.983	27.823	9.189	9.189	0.000	0.000	0.000	0.000
60	C	85	THR	0	-0.021	-0.015	25.987	-0.467	-0.467	0.000	0.000	0.000	0.000
61	C	86	ALA	0	0.056	0.024	26.687	-0.348	-0.348	0.000	0.000	0.000	0.000
62	C	87	ASN	0	-0.074	-0.034	27.594	-0.138	-0.138	0.000	0.000	0.000	0.000
63	C	88	LYS	1	0.942	0.977	22.535	11.159	11.159	0.000	0.000	0.000	0.000
64	C	89	VAL	0	0.045	0.036	23.215	-0.460	-0.460	0.000	0.000	0.000	0.000
65	C	90	ARG	1	0.966	0.982	24.197	9.095	9.095	0.000	0.000	0.000	0.000
66	C	91	SER	0	-0.051	-0.019	22.960	-0.283	-0.283	0.000	0.000	0.000	0.000
67	C	92	LYS	1	0.954	0.974	17.240	14.178	14.178	0.000	0.000	0.000	0.000
68	C	93	LEU	0	0.033	0.014	20.596	-0.460	-0.460	0.000	0.000	0.000	0.000
69	C	94	LYS	1	0.937	0.986	22.554	10.667	10.667	0.000	0.000	0.000	0.000
70	C	95	SER	0	-0.026	-0.017	18.328	-0.230	-0.230	0.000	0.000	0.000	0.000
71	C	96	ILE	0	0.001	-0.007	17.361	-0.455	-0.455	0.000	0.000	0.000	0.000
72	C	97	GLU	-1	-0.908	-0.974	19.310	-12.096	-12.096	0.000	0.000	0.000	0.000
73	C	98	GLN	0	-0.015	-0.006	21.234	0.590	0.590	0.000	0.000	0.000	0.000
74	C	99	SER	0	0.006	0.008	16.048	-0.392	-0.392	0.000	0.000	0.000	0.000
75	C	100	ILE	0	-0.044	-0.031	18.366	-0.534	-0.534	0.000	0.000	0.000	0.000
76	C	101	GLU	-1	-0.921	-0.961	20.028	-11.086	-11.086	0.000	0.000	0.000	0.000
77	C	102	GLN	0	-0.006	0.000	18.358	0.104	0.104	0.000	0.000	0.000	0.000
78	C	103	GLU	-1	-1.001	-0.985	15.983	-17.079	-17.079	0.000	0.000	0.000	0.000
79	C	104	GLU	-1	-0.837	-0.936	19.122	-12.048	-12.048	0.000	0.000	0.000	0.000
80	C	105	GLY	0	-0.008	0.006	22.243	0.508	0.508	0.000	0.000	0.000	0.000
81	C	106	LEU	0	-0.095	-0.040	18.524	0.233	0.233	0.000	0.000	0.000	0.000
82	C	107	ASN	0	-0.062	-0.051	22.373	0.017	0.017	0.000	0.000	0.000	0.000
83	C	108	ARG	1	0.939	0.969	18.929	14.725	14.725	0.000	0.000	0.000	0.000
84	C	109	SER	0	0.036	0.031	20.441	-0.537	-0.537	0.000	0.000	0.000	0.000
85	C	110	SER	0	0.059	0.013	17.342	-0.257	-0.257	0.000	0.000	0.000	0.000
86	C	111	ALA	0	0.000	-0.012	17.466	0.459	0.459	0.000	0.000	0.000	0.000
87	C	112	ASP	-1	-0.795	-0.911	12.860	-20.128	-20.128	0.000	0.000	0.000	0.000
88	C	113	LEU	0	-0.033	0.014	16.091	0.299	0.299	0.000	0.000	0.000	0.000
89	C	114	ARG	1	0.928	0.948	18.335	13.621	13.621	0.000	0.000	0.000	0.000
90	C	115	ILE	0	-0.005	0.011	16.609	0.650	0.650	0.000	0.000	0.000	0.000
91	C	116	ARG	1	0.934	0.969	14.656	17.700	17.700	0.000	0.000	0.000	0.000
92	C	117	LYS	1	0.939	0.978	18.409	12.341	12.341	0.000	0.000	0.000	0.000
93	C	118	THR	0	-0.017	-0.002	22.081	0.681	0.681	0.000	0.000	0.000	0.000
94	C	119	GLN	0	-0.007	-0.006	18.743	0.578	0.578	0.000	0.000	0.000	0.000
95	C	120	HIS	0	0.042	0.035	21.569	0.410	0.410	0.000	0.000	0.000	0.000
96	C	121	SER	0	0.013	0.009	22.860	0.521	0.521	0.000	0.000	0.000	0.000
97	C	122	THR	0	-0.026	-0.012	24.665	0.551	0.551	0.000	0.000	0.000	0.000
98	C	123	LEU	0	0.005	-0.008	20.801	0.448	0.448	0.000	0.000	0.000	0.000
99	C	124	SER	0	0.001	-0.007	25.455	0.378	0.378	0.000	0.000	0.000	0.000
100	C	125	ARG	1	0.858	0.939	27.834	9.554	9.554	0.000	0.000	0.000	0.000
101	C	126	LYS	1	0.939	0.968	26.711	10.613	10.613	0.000	0.000	0.000	0.000
102	C	127	PHE	0	0.024	0.011	27.944	0.255	0.255	0.000	0.000	0.000	0.000
103	C	128	VAL	0	0.012	-0.009	29.974	0.261	0.261	0.000	0.000	0.000	0.000
104	C	129	GLU	-1	-0.860	-0.922	33.136	-8.355	-8.355	0.000	0.000	0.000	0.000
105	C	130	VAL	0	0.028	0.023	31.023	0.256	0.256	0.000	0.000	0.000	0.000
106	C	131	MET	0	-0.036	-0.020	32.331	0.173	0.173	0.000	0.000	0.000	0.000
107	C	132	SER	0	-0.052	-0.024	35.141	0.274	0.274	0.000	0.000	0.000	0.000
108	C	133	GLU	-1	-0.789	-0.863	37.609	-7.014	-7.014	0.000	0.000	0.000	0.000
109	C	134	TYR	0	0.002	-0.007	36.800	0.175	0.175	0.000	0.000	0.000	0.000
110	C	135	ASN	0	-0.020	-0.025	37.935	0.183	0.183	0.000	0.000	0.000	0.000
111	C	136	ALA	0	0.016	0.017	40.837	0.198	0.198	0.000	0.000	0.000	0.000
112	C	137	THR	0	0.011	0.004	41.386	0.184	0.184	0.000	0.000	0.000	0.000
113	C	138	GLN	0	0.014	0.008	41.174	0.202	0.202	0.000	0.000	0.000	0.000
114	C	139	SER	0	-0.125	-0.063	44.091	0.174	0.174	0.000	0.000	0.000	0.000
115	C	140	ASP	-1	-0.844	-0.920	46.708	-5.963	-5.963	0.000	0.000	0.000	0.000
116	C	141	TYR	0	0.044	0.013	46.740	0.107	0.107	0.000	0.000	0.000	0.000
117	C	142	ARG	1	0.960	0.965	44.243	6.600	6.600	0.000	0.000	0.000	0.000
118	C	143	GLU	-1	-0.934	-0.956	49.878	-5.379	-5.379	0.000	0.000	0.000	0.000
119	C	144	ARG	1	0.949	0.965	51.081	5.902	5.902	0.000	0.000	0.000	0.000
120	C	145	CYS	0	-0.069	-0.024	50.792	0.063	0.063	0.000	0.000	0.000	0.000
121	C	146	LYS	1	0.831	0.937	53.478	5.618	5.618	0.000	0.000	0.000	0.000
122	C	147	GLY	0	-0.005	0.005	55.528	0.106	0.106	0.000	0.000	0.000	0.000
123	C	148	ARG	1	0.947	0.969	57.605	4.749	4.749	0.000	0.000	0.000	0.000
124	C	149	ILE	0	0.010	0.014	55.539	0.041	0.041	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:26:ARG)