FMO DATABASE

FMODB ID: 85LYY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1020870.107732
FMO2-HF: Nuclear repulsion	969333.199165
FMO2-HF: Total energy	-51536.908567
FMO2-MP2: Total energy	-51686.717856

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.
-2.043	0.17699999999999	0.078	-0.802	-1.495	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 : 0.935 / q_NPA : 0.954

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	C	28	ARG	1	0.778	0.850	3.173	36.745	38.881	0.079	-0.789	-1.425	0.001
4	C	29	PHE	0	0.041	0.012	4.428	3.261	3.345	-0.001	-0.013	-0.070	0.000
5	C	30	MET	0	0.001	-0.005	7.936	1.842	1.842	0.000	0.000	0.000	0.000
6	C	31	ASP	-1	-0.796	-0.848	6.142	-31.662	-31.662	0.000	0.000	0.000	0.000
7	C	32	GLU	-1	-0.856	-0.927	7.444	-23.808	-23.808	0.000	0.000	0.000	0.000
8	C	33	PHE	0	-0.047	-0.020	9.852	2.543	2.543	0.000	0.000	0.000	0.000
9	C	34	PHE	0	-0.015	-0.033	12.223	1.763	1.763	0.000	0.000	0.000	0.000
10	C	35	GLU	-1	-0.892	-0.931	9.841	-21.964	-21.964	0.000	0.000	0.000	0.000
11	C	36	GLN	0	0.061	0.021	13.530	1.913	1.913	0.000	0.000	0.000	0.000
12	C	37	VAL	0	-0.064	-0.029	15.465	1.241	1.241	0.000	0.000	0.000	0.000
13	C	38	GLU	-1	-0.763	-0.845	16.906	-12.949	-12.949	0.000	0.000	0.000	0.000
14	C	39	GLU	-1	-0.825	-0.879	16.773	-14.381	-14.381	0.000	0.000	0.000	0.000
15	C	40	ILE	0	-0.041	-0.032	18.767	0.917	0.917	0.000	0.000	0.000	0.000
16	C	41	ARG	1	0.775	0.847	21.000	13.532	13.532	0.000	0.000	0.000	0.000
17	C	42	GLY	0	0.059	0.040	22.016	0.537	0.537	0.000	0.000	0.000	0.000
18	C	43	PHE	0	-0.060	-0.039	20.497	0.545	0.545	0.000	0.000	0.000	0.000
19	C	44	ILE	0	-0.030	-0.022	24.917	0.504	0.504	0.000	0.000	0.000	0.000
20	C	45	ASP	-1	-0.833	-0.926	26.702	-10.064	-10.064	0.000	0.000	0.000	0.000
21	C	46	LYS	1	0.851	0.931	27.183	9.565	9.565	0.000	0.000	0.000	0.000
22	C	47	ILE	0	-0.018	-0.019	28.625	0.374	0.374	0.000	0.000	0.000	0.000
23	C	48	ALA	0	0.024	0.003	31.113	0.340	0.340	0.000	0.000	0.000	0.000
24	C	49	GLU	-1	-0.855	-0.903	30.987	-8.915	-8.915	0.000	0.000	0.000	0.000
25	C	50	ASN	0	-0.011	-0.019	32.610	0.241	0.241	0.000	0.000	0.000	0.000
26	C	51	VAL	0	-0.009	-0.004	35.014	0.276	0.276	0.000	0.000	0.000	0.000
27	C	52	GLU	-1	-0.823	-0.899	36.945	-7.273	-7.273	0.000	0.000	0.000	0.000
28	C	53	GLU	-1	-0.819	-0.892	37.744	-7.097	-7.097	0.000	0.000	0.000	0.000
29	C	54	VAL	0	-0.008	-0.010	38.745	0.211	0.211	0.000	0.000	0.000	0.000
30	C	55	LYS	1	0.751	0.856	40.236	7.546	7.546	0.000	0.000	0.000	0.000
31	C	56	ARG	1	0.898	0.941	38.071	7.669	7.669	0.000	0.000	0.000	0.000
32	C	57	LYS	1	0.853	0.927	41.169	7.194	7.194	0.000	0.000	0.000	0.000
33	C	58	HIS	1	0.837	0.918	43.985	6.816	6.816	0.000	0.000	0.000	0.000
34	C	59	SER	0	0.010	-0.002	47.088	0.167	0.167	0.000	0.000	0.000	0.000
35	C	60	ALA	0	0.003	0.015	48.208	0.141	0.141	0.000	0.000	0.000	0.000
36	C	61	ILE	0	-0.030	-0.023	47.517	0.134	0.134	0.000	0.000	0.000	0.000
37	C	62	LEU	0	-0.039	-0.026	50.745	0.101	0.101	0.000	0.000	0.000	0.000
38	C	63	ALA	0	-0.032	-0.008	52.869	0.113	0.113	0.000	0.000	0.000	0.000
39	C	64	SER	0	-0.007	0.009	54.277	0.149	0.149	0.000	0.000	0.000	0.000
40	C	65	PRO	0	-0.011	-0.007	55.984	-0.022	-0.022	0.000	0.000	0.000	0.000
41	C	66	ASN	0	-0.043	-0.029	57.481	0.061	0.061	0.000	0.000	0.000	0.000
42	C	67	PRO	0	-0.041	-0.019	52.257	-0.067	-0.067	0.000	0.000	0.000	0.000
43	C	68	ASP	-1	-0.847	-0.923	49.946	-5.867	-5.867	0.000	0.000	0.000	0.000
44	C	69	GLU	-1	-0.954	-0.979	49.209	-5.905	-5.905	0.000	0.000	0.000	0.000
45	C	70	LYS	1	1.042	1.016	46.167	6.002	6.002	0.000	0.000	0.000	0.000
46	C	71	THR	0	-0.020	-0.004	45.178	-0.103	-0.103	0.000	0.000	0.000	0.000
47	C	72	LYS	1	0.914	0.950	45.114	5.676	5.676	0.000	0.000	0.000	0.000
48	C	73	GLU	-1	-0.866	-0.930	43.542	-6.569	-6.569	0.000	0.000	0.000	0.000
49	C	74	GLU	-1	-0.842	-0.918	41.030	-7.016	-7.016	0.000	0.000	0.000	0.000
50	C	75	LEU	0	-0.069	-0.036	40.214	-0.203	-0.203	0.000	0.000	0.000	0.000
51	C	76	GLU	-1	-0.953	-0.986	40.589	-6.835	-6.835	0.000	0.000	0.000	0.000
52	C	77	GLU	-1	-0.895	-0.944	37.137	-7.656	-7.656	0.000	0.000	0.000	0.000
53	C	78	LEU	0	0.007	0.004	35.840	-0.278	-0.278	0.000	0.000	0.000	0.000
54	C	79	MET	0	-0.072	-0.023	35.837	-0.192	-0.192	0.000	0.000	0.000	0.000
55	C	80	SER	0	-0.031	-0.006	34.590	-0.202	-0.202	0.000	0.000	0.000	0.000
56	C	81	ASP	-1	-0.887	-0.957	32.017	-9.089	-9.089	0.000	0.000	0.000	0.000
57	C	82	ILE	0	-0.050	-0.012	31.194	-0.379	-0.379	0.000	0.000	0.000	0.000
58	C	83	LYS	1	0.950	0.971	31.896	7.385	7.385	0.000	0.000	0.000	0.000
59	C	84	LYS	1	0.932	0.973	28.279	8.816	8.816	0.000	0.000	0.000	0.000
60	C	85	THR	0	-0.006	-0.014	26.272	-0.455	-0.455	0.000	0.000	0.000	0.000
61	C	86	ALA	0	0.055	0.023	27.001	-0.344	-0.344	0.000	0.000	0.000	0.000
62	C	87	ASN	0	-0.055	-0.030	28.141	-0.125	-0.125	0.000	0.000	0.000	0.000
63	C	88	LYS	1	0.957	0.990	23.038	11.122	11.122	0.000	0.000	0.000	0.000
64	C	89	VAL	0	0.038	0.027	23.502	-0.456	-0.456	0.000	0.000	0.000	0.000
65	C	90	ARG	1	0.956	0.979	24.508	9.124	9.124	0.000	0.000	0.000	0.000
66	C	91	SER	0	-0.060	-0.018	23.415	-0.276	-0.276	0.000	0.000	0.000	0.000
67	C	92	LYS	1	0.851	0.896	17.142	14.772	14.772	0.000	0.000	0.000	0.000
68	C	93	LEU	0	0.026	0.014	20.670	-0.448	-0.448	0.000	0.000	0.000	0.000
69	C	94	LYS	1	0.831	0.928	22.644	10.908	10.908	0.000	0.000	0.000	0.000
70	C	95	SER	0	-0.020	-0.010	18.698	-0.206	-0.206	0.000	0.000	0.000	0.000
71	C	96	ILE	0	-0.010	-0.009	17.413	-0.445	-0.445	0.000	0.000	0.000	0.000
72	C	97	GLU	-1	-0.902	-0.967	19.393	-12.176	-12.176	0.000	0.000	0.000	0.000
73	C	98	GLN	0	0.001	0.004	21.559	0.507	0.507	0.000	0.000	0.000	0.000
74	C	99	SER	0	-0.003	0.011	16.032	-0.327	-0.327	0.000	0.000	0.000	0.000
75	C	100	ILE	0	-0.017	-0.025	18.407	-0.451	-0.451	0.000	0.000	0.000	0.000
76	C	101	GLU	-1	-0.811	-0.912	20.083	-11.182	-11.182	0.000	0.000	0.000	0.000
77	C	102	GLN	0	-0.012	-0.003	18.399	-0.010	-0.010	0.000	0.000	0.000	0.000
78	C	103	GLU	-1	-0.878	-0.904	16.232	-16.849	-16.849	0.000	0.000	0.000	0.000
79	C	104	GLU	-1	-0.798	-0.899	19.142	-12.024	-12.024	0.000	0.000	0.000	0.000
80	C	105	GLY	0	-0.002	0.009	22.254	0.497	0.497	0.000	0.000	0.000	0.000
81	C	106	LEU	0	-0.096	-0.041	18.624	0.234	0.234	0.000	0.000	0.000	0.000
82	C	107	ASN	0	-0.064	-0.051	22.389	-0.053	-0.053	0.000	0.000	0.000	0.000
83	C	108	ARG	1	0.956	0.974	19.560	14.306	14.306	0.000	0.000	0.000	0.000
84	C	109	SER	0	0.035	0.032	20.607	-0.527	-0.527	0.000	0.000	0.000	0.000
85	C	110	SER	0	0.034	0.013	17.499	-0.213	-0.213	0.000	0.000	0.000	0.000
86	C	111	ALA	0	0.005	-0.010	17.735	0.431	0.431	0.000	0.000	0.000	0.000
87	C	112	ASP	-1	-0.798	-0.914	13.435	-19.824	-19.824	0.000	0.000	0.000	0.000
88	C	113	LEU	0	-0.023	0.015	16.152	0.296	0.296	0.000	0.000	0.000	0.000
89	C	114	ARG	1	0.923	0.946	18.392	13.466	13.466	0.000	0.000	0.000	0.000
90	C	115	ILE	0	-0.001	0.017	16.673	0.601	0.601	0.000	0.000	0.000	0.000
91	C	116	ARG	1	0.839	0.896	14.313	17.357	17.357	0.000	0.000	0.000	0.000
92	C	117	LYS	1	0.877	0.927	18.498	12.440	12.440	0.000	0.000	0.000	0.000
93	C	118	THR	0	-0.024	-0.008	22.173	0.659	0.659	0.000	0.000	0.000	0.000
94	C	119	GLN	0	0.001	0.006	18.926	0.625	0.625	0.000	0.000	0.000	0.000
95	C	120	HIS	0	0.037	0.032	21.659	0.434	0.434	0.000	0.000	0.000	0.000
96	C	121	SER	0	0.014	0.001	22.962	0.494	0.494	0.000	0.000	0.000	0.000
97	C	122	THR	0	-0.046	-0.027	24.767	0.542	0.542	0.000	0.000	0.000	0.000
98	C	123	LEU	0	0.009	-0.001	21.026	0.422	0.422	0.000	0.000	0.000	0.000
99	C	124	SER	0	-0.004	-0.016	25.574	0.381	0.381	0.000	0.000	0.000	0.000
100	C	125	ARG	1	0.811	0.891	27.945	9.576	9.576	0.000	0.000	0.000	0.000
101	C	126	LYS	1	0.904	0.950	27.018	10.655	10.655	0.000	0.000	0.000	0.000
102	C	127	PHE	0	-0.006	-0.003	28.039	0.257	0.257	0.000	0.000	0.000	0.000
103	C	128	VAL	0	0.015	-0.007	30.059	0.268	0.268	0.000	0.000	0.000	0.000
104	C	129	GLU	-1	-0.833	-0.865	33.257	-8.531	-8.531	0.000	0.000	0.000	0.000
105	C	130	VAL	0	0.027	0.018	31.067	0.254	0.254	0.000	0.000	0.000	0.000
106	C	131	MET	0	-0.028	-0.016	32.565	0.162	0.162	0.000	0.000	0.000	0.000
107	C	132	SER	0	-0.047	-0.033	35.332	0.276	0.276	0.000	0.000	0.000	0.000
108	C	133	GLU	-1	-0.809	-0.888	37.666	-7.053	-7.053	0.000	0.000	0.000	0.000
109	C	134	TYR	0	0.004	0.001	36.997	0.217	0.217	0.000	0.000	0.000	0.000
110	C	135	ASN	0	-0.034	-0.036	38.246	0.191	0.191	0.000	0.000	0.000	0.000
111	C	136	ALA	0	0.018	0.025	41.091	0.193	0.193	0.000	0.000	0.000	0.000
112	C	137	THR	0	0.015	-0.008	41.401	0.178	0.178	0.000	0.000	0.000	0.000
113	C	138	GLN	0	-0.018	-0.015	41.244	0.268	0.268	0.000	0.000	0.000	0.000
114	C	139	SER	0	-0.063	-0.036	44.370	0.113	0.113	0.000	0.000	0.000	0.000
115	C	140	ASP	-1	-0.812	-0.864	46.900	-5.973	-5.973	0.000	0.000	0.000	0.000
116	C	141	TYR	0	0.044	0.018	47.014	0.100	0.100	0.000	0.000	0.000	0.000
117	C	142	ARG	1	0.978	0.980	44.374	6.643	6.643	0.000	0.000	0.000	0.000
118	C	143	GLU	-1	-0.843	-0.895	50.208	-5.408	-5.408	0.000	0.000	0.000	0.000
119	C	144	ARG	1	0.835	0.868	50.777	6.002	6.002	0.000	0.000	0.000	0.000
120	C	145	CYS	0	-0.084	-0.033	51.109	0.059	0.059	0.000	0.000	0.000	0.000
121	C	146	LYS	1	0.789	0.898	53.803	5.535	5.535	0.000	0.000	0.000	0.000
122	C	147	GLY	0	-0.024	-0.002	55.851	0.109	0.109	0.000	0.000	0.000	0.000
123	C	148	ARG	1	0.948	0.969	57.898	4.771	4.771	0.000	0.000	0.000	0.000
124	C	149	ILE	0	0.016	0.016	55.945	0.044	0.044	0.000	0.000	0.000	0.000

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