FMO DATABASE

FMODB ID: N94YQ

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	OptAll
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	-1024374.764036
FMO2-HF: Nuclear repulsion	972837.30932
FMO2-HF: Total energy	-51537.454716
FMO2-MP2: Total energy	-51687.206126

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.
1.829	3.483	0.042	-0.558	-1.138	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 : 0.954 / q_NPA : 0.957

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	0.790	0.857	3.150	36.781	38.353	0.043	-0.554	-1.062	0.001
4	C	29	PHE	0	0.027	0.006	4.924	3.156	3.238	-0.001	-0.004	-0.076	0.000
5	C	30	MET	0	-0.010	-0.003	8.449	2.135	2.135	0.000	0.000	0.000	0.000
6	C	31	ASP	-1	-0.785	-0.836	6.187	-30.994	-30.994	0.000	0.000	0.000	0.000
7	C	32	GLU	-1	-0.874	-0.940	7.978	-21.815	-21.815	0.000	0.000	0.000	0.000
8	C	33	PHE	0	-0.045	-0.012	10.251	2.295	2.295	0.000	0.000	0.000	0.000
9	C	34	PHE	0	-0.008	-0.025	12.270	1.668	1.668	0.000	0.000	0.000	0.000
10	C	35	GLU	-1	-0.899	-0.944	9.845	-21.206	-21.206	0.000	0.000	0.000	0.000
11	C	36	GLN	0	0.057	0.026	13.732	2.130	2.130	0.000	0.000	0.000	0.000
12	C	37	VAL	0	-0.074	-0.030	15.927	1.162	1.162	0.000	0.000	0.000	0.000
13	C	38	GLU	-1	-0.747	-0.847	17.258	-12.735	-12.735	0.000	0.000	0.000	0.000
14	C	39	GLU	-1	-0.817	-0.881	17.063	-14.166	-14.166	0.000	0.000	0.000	0.000
15	C	40	ILE	0	-0.033	-0.026	19.065	0.873	0.873	0.000	0.000	0.000	0.000
16	C	41	ARG	1	0.783	0.862	21.030	13.442	13.442	0.000	0.000	0.000	0.000
17	C	42	GLY	0	0.054	0.032	22.267	0.539	0.539	0.000	0.000	0.000	0.000
18	C	43	PHE	0	-0.059	-0.042	20.702	0.549	0.549	0.000	0.000	0.000	0.000
19	C	44	ILE	0	-0.009	-0.012	25.146	0.499	0.499	0.000	0.000	0.000	0.000
20	C	45	ASP	-1	-0.791	-0.887	27.023	-9.842	-9.842	0.000	0.000	0.000	0.000
21	C	46	LYS	1	0.828	0.912	27.222	9.532	9.532	0.000	0.000	0.000	0.000
22	C	47	ILE	0	-0.025	-0.020	28.991	0.346	0.346	0.000	0.000	0.000	0.000
23	C	48	ALA	0	0.028	0.009	31.382	0.326	0.326	0.000	0.000	0.000	0.000
24	C	49	GLU	-1	-0.851	-0.906	30.835	-8.930	-8.930	0.000	0.000	0.000	0.000
25	C	50	ASN	0	-0.001	-0.007	32.811	0.230	0.230	0.000	0.000	0.000	0.000
26	C	51	VAL	0	-0.004	0.000	35.294	0.256	0.256	0.000	0.000	0.000	0.000
27	C	52	GLU	-1	-0.818	-0.896	37.125	-7.266	-7.266	0.000	0.000	0.000	0.000
28	C	53	GLU	-1	-0.813	-0.885	37.976	-7.063	-7.063	0.000	0.000	0.000	0.000
29	C	54	VAL	0	0.004	-0.001	38.958	0.204	0.204	0.000	0.000	0.000	0.000
30	C	55	LYS	1	0.765	0.862	40.151	7.525	7.525	0.000	0.000	0.000	0.000
31	C	56	ARG	1	0.891	0.947	37.975	7.662	7.662	0.000	0.000	0.000	0.000
32	C	57	LYS	1	0.855	0.921	41.512	7.147	7.147	0.000	0.000	0.000	0.000
33	C	58	HIS	1	0.839	0.918	44.128	6.794	6.794	0.000	0.000	0.000	0.000
34	C	59	SER	0	0.000	-0.009	47.101	0.168	0.168	0.000	0.000	0.000	0.000
35	C	60	ALA	0	-0.009	-0.007	48.262	0.141	0.141	0.000	0.000	0.000	0.000
36	C	61	ILE	0	-0.045	-0.022	47.571	0.127	0.127	0.000	0.000	0.000	0.000
37	C	62	LEU	0	-0.024	-0.022	50.928	0.107	0.107	0.000	0.000	0.000	0.000
38	C	63	ALA	0	-0.029	-0.003	52.968	0.114	0.114	0.000	0.000	0.000	0.000
39	C	64	SER	0	0.002	0.010	54.581	0.127	0.127	0.000	0.000	0.000	0.000
40	C	65	PRO	0	-0.007	-0.007	56.217	-0.012	-0.012	0.000	0.000	0.000	0.000
41	C	66	ASN	0	-0.032	-0.020	57.598	0.066	0.066	0.000	0.000	0.000	0.000
42	C	67	PRO	0	-0.009	0.003	52.317	-0.069	-0.069	0.000	0.000	0.000	0.000
43	C	68	ASP	-1	-0.776	-0.877	50.127	-5.866	-5.866	0.000	0.000	0.000	0.000
44	C	69	GLU	-1	-0.968	-0.982	49.723	-5.787	-5.787	0.000	0.000	0.000	0.000
45	C	70	LYS	1	0.939	0.953	46.237	5.876	5.876	0.000	0.000	0.000	0.000
46	C	71	THR	0	-0.025	-0.025	45.350	-0.084	-0.084	0.000	0.000	0.000	0.000
47	C	72	LYS	1	0.833	0.920	45.503	5.697	5.697	0.000	0.000	0.000	0.000
48	C	73	GLU	-1	-0.828	-0.910	43.469	-6.577	-6.577	0.000	0.000	0.000	0.000
49	C	74	GLU	-1	-0.812	-0.896	40.996	-6.958	-6.958	0.000	0.000	0.000	0.000
50	C	75	LEU	0	-0.052	-0.024	40.334	-0.194	-0.194	0.000	0.000	0.000	0.000
51	C	76	GLU	-1	-0.944	-0.985	40.848	-6.776	-6.776	0.000	0.000	0.000	0.000
52	C	77	GLU	-1	-0.903	-0.948	37.293	-7.656	-7.656	0.000	0.000	0.000	0.000
53	C	78	LEU	0	-0.023	-0.011	36.001	-0.278	-0.278	0.000	0.000	0.000	0.000
54	C	79	MET	0	-0.073	-0.025	36.230	-0.178	-0.178	0.000	0.000	0.000	0.000
55	C	80	SER	0	-0.031	-0.023	34.565	-0.169	-0.169	0.000	0.000	0.000	0.000
56	C	81	ASP	-1	-0.811	-0.902	31.520	-9.057	-9.057	0.000	0.000	0.000	0.000
57	C	82	ILE	0	0.000	0.017	31.360	-0.361	-0.361	0.000	0.000	0.000	0.000
58	C	83	LYS	1	0.936	0.975	32.013	7.321	7.321	0.000	0.000	0.000	0.000
59	C	84	LYS	1	0.849	0.911	28.799	8.650	8.650	0.000	0.000	0.000	0.000
60	C	85	THR	0	-0.041	-0.020	26.506	-0.456	-0.456	0.000	0.000	0.000	0.000
61	C	86	ALA	0	0.048	0.009	27.232	-0.334	-0.334	0.000	0.000	0.000	0.000
62	C	87	ASN	0	-0.028	-0.015	28.494	-0.064	-0.064	0.000	0.000	0.000	0.000
63	C	88	LYS	1	0.945	0.988	23.301	10.901	10.901	0.000	0.000	0.000	0.000
64	C	89	VAL	0	0.034	0.026	23.615	-0.425	-0.425	0.000	0.000	0.000	0.000
65	C	90	ARG	1	0.928	0.960	24.817	9.032	9.032	0.000	0.000	0.000	0.000
66	C	91	SER	0	-0.047	-0.010	23.420	-0.247	-0.247	0.000	0.000	0.000	0.000
67	C	92	LYS	1	0.847	0.892	17.224	14.658	14.658	0.000	0.000	0.000	0.000
68	C	93	LEU	0	0.029	0.019	21.099	-0.383	-0.383	0.000	0.000	0.000	0.000
69	C	94	LYS	1	0.812	0.904	23.308	10.758	10.758	0.000	0.000	0.000	0.000
70	C	95	SER	0	-0.017	-0.001	19.148	-0.235	-0.235	0.000	0.000	0.000	0.000
71	C	96	ILE	0	0.009	0.001	17.801	-0.429	-0.429	0.000	0.000	0.000	0.000
72	C	97	GLU	-1	-0.816	-0.919	19.713	-12.147	-12.147	0.000	0.000	0.000	0.000
73	C	98	GLN	0	0.015	0.006	22.055	0.436	0.436	0.000	0.000	0.000	0.000
74	C	99	SER	0	0.005	0.014	16.128	-0.370	-0.370	0.000	0.000	0.000	0.000
75	C	100	ILE	0	-0.062	-0.011	18.104	-0.654	-0.654	0.000	0.000	0.000	0.000
76	C	101	GLU	-1	-0.774	-0.889	20.177	-11.102	-11.102	0.000	0.000	0.000	0.000
77	C	102	GLN	0	-0.024	-0.011	18.300	-0.024	-0.024	0.000	0.000	0.000	0.000
78	C	103	GLU	-1	-0.839	-0.885	16.785	-16.649	-16.649	0.000	0.000	0.000	0.000
79	C	104	GLU	-1	-0.841	-0.934	19.445	-11.660	-11.660	0.000	0.000	0.000	0.000
80	C	105	GLY	0	0.012	0.013	23.023	0.410	0.410	0.000	0.000	0.000	0.000
81	C	106	LEU	0	-0.068	-0.026	18.353	0.206	0.206	0.000	0.000	0.000	0.000
82	C	107	ASN	0	-0.048	-0.032	22.274	-0.063	-0.063	0.000	0.000	0.000	0.000
83	C	108	ARG	1	0.940	0.973	20.195	13.944	13.944	0.000	0.000	0.000	0.000
84	C	109	SER	0	0.042	0.028	20.653	-0.539	-0.539	0.000	0.000	0.000	0.000
85	C	110	SER	0	0.035	0.009	17.092	0.269	0.269	0.000	0.000	0.000	0.000
86	C	111	ALA	0	-0.011	-0.019	17.601	0.632	0.632	0.000	0.000	0.000	0.000
87	C	112	ASP	-1	-0.827	-0.931	13.606	-18.895	-18.895	0.000	0.000	0.000	0.000
88	C	113	LEU	0	0.007	0.022	16.325	0.376	0.376	0.000	0.000	0.000	0.000
89	C	114	ARG	1	0.904	0.944	18.714	13.416	13.416	0.000	0.000	0.000	0.000
90	C	115	ILE	0	0.002	0.023	17.065	0.567	0.567	0.000	0.000	0.000	0.000
91	C	116	ARG	1	0.816	0.874	14.638	16.963	16.963	0.000	0.000	0.000	0.000
92	C	117	LYS	1	0.850	0.907	18.822	12.110	12.110	0.000	0.000	0.000	0.000
93	C	118	THR	0	-0.027	-0.006	22.351	0.669	0.669	0.000	0.000	0.000	0.000
94	C	119	GLN	0	0.003	0.003	19.326	0.561	0.561	0.000	0.000	0.000	0.000
95	C	120	HIS	0	0.025	0.026	21.816	0.428	0.428	0.000	0.000	0.000	0.000
96	C	121	SER	0	0.007	-0.006	23.145	0.486	0.486	0.000	0.000	0.000	0.000
97	C	122	THR	0	-0.040	-0.031	24.921	0.518	0.518	0.000	0.000	0.000	0.000
98	C	123	LEU	0	-0.018	-0.011	21.290	0.414	0.414	0.000	0.000	0.000	0.000
99	C	124	SER	0	-0.003	-0.026	25.943	0.380	0.380	0.000	0.000	0.000	0.000
100	C	125	ARG	1	0.801	0.882	28.309	9.508	9.508	0.000	0.000	0.000	0.000
101	C	126	LYS	1	0.848	0.908	27.378	10.490	10.490	0.000	0.000	0.000	0.000
102	C	127	PHE	0	0.002	0.006	28.399	0.241	0.241	0.000	0.000	0.000	0.000
103	C	128	VAL	0	0.025	0.001	30.426	0.259	0.259	0.000	0.000	0.000	0.000
104	C	129	GLU	-1	-0.824	-0.856	33.514	-8.542	-8.542	0.000	0.000	0.000	0.000
105	C	130	VAL	0	0.018	0.010	31.426	0.269	0.269	0.000	0.000	0.000	0.000
106	C	131	MET	0	-0.026	-0.017	32.873	0.174	0.174	0.000	0.000	0.000	0.000
107	C	132	SER	0	-0.041	-0.030	35.640	0.277	0.277	0.000	0.000	0.000	0.000
108	C	133	GLU	-1	-0.801	-0.885	37.994	-7.013	-7.013	0.000	0.000	0.000	0.000
109	C	134	TYR	0	0.006	0.017	37.181	0.235	0.235	0.000	0.000	0.000	0.000
110	C	135	ASN	0	-0.025	-0.029	38.331	0.259	0.259	0.000	0.000	0.000	0.000
111	C	136	ALA	0	0.013	0.027	41.378	0.195	0.195	0.000	0.000	0.000	0.000
112	C	137	THR	0	0.009	-0.008	41.745	0.179	0.179	0.000	0.000	0.000	0.000
113	C	138	GLN	0	-0.018	-0.024	41.066	0.263	0.263	0.000	0.000	0.000	0.000
114	C	139	SER	0	-0.123	-0.073	44.476	0.156	0.156	0.000	0.000	0.000	0.000
115	C	140	ASP	-1	-0.785	-0.858	47.250	-5.943	-5.943	0.000	0.000	0.000	0.000
116	C	141	TYR	0	0.053	0.020	47.058	0.090	0.090	0.000	0.000	0.000	0.000
117	C	142	ARG	1	0.957	0.980	44.326	6.617	6.617	0.000	0.000	0.000	0.000
118	C	143	GLU	-1	-0.835	-0.897	50.134	-5.373	-5.373	0.000	0.000	0.000	0.000
119	C	144	ARG	1	0.808	0.855	51.100	5.964	5.964	0.000	0.000	0.000	0.000
120	C	145	CYS	0	-0.041	-0.016	51.106	0.082	0.082	0.000	0.000	0.000	0.000
121	C	146	LYS	1	0.771	0.895	53.861	5.467	5.467	0.000	0.000	0.000	0.000
122	C	147	GLY	0	0.043	0.028	56.001	0.092	0.092	0.000	0.000	0.000	0.000
123	C	148	ARG	1	0.894	0.936	58.315	4.760	4.760	0.000	0.000	0.000	0.000
124	C	149	ILE	0	0.023	0.022	56.570	0.059	0.059	0.000	0.000	0.000	0.000

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