FMO DATABASE

FMODB ID: G5441

Calculation Name: 1ZAX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ZAX

Chain ID: A

ChEMBL ID:

UniProt ID: P29394

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	174
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1654800.250236
FMO2-HF: Nuclear repulsion	1587169.823184
FMO2-HF: Total energy	-67630.427053
FMO2-MP2: Total energy	-67832.748755

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:4:ARG)

Summations of interaction energy for fragment #1(A:4: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.
66.868	73.432	15.132	-9.441	-12.254	-0.047

Interaction energy analysis for fragmet #1(A:4:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.980 / q_NPA : 0.958

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	6	GLN	0	0.082	0.056	1.789	-36.257	-33.102	14.725	-8.131	-9.749	-0.059
4	A	7	LYS	1	0.862	0.927	2.902	25.829	28.899	0.409	-1.291	-2.188	0.012
5	A	8	GLU	-1	-0.817	-0.903	5.253	-24.776	-24.586	-0.001	-0.010	-0.178	0.000
6	A	9	LEU	0	0.040	0.028	6.513	1.569	1.569	0.000	0.000	0.000	0.000
7	A	10	ILE	0	0.031	0.010	4.157	1.265	1.414	-0.001	-0.009	-0.139	0.000
8	A	11	VAL	0	-0.035	-0.009	7.747	2.639	2.639	0.000	0.000	0.000	0.000
9	A	12	LYS	1	0.826	0.929	10.151	20.745	20.745	0.000	0.000	0.000	0.000
10	A	13	GLU	-1	-0.893	-0.945	10.364	-22.501	-22.501	0.000	0.000	0.000	0.000
11	A	14	MET	0	-0.079	-0.043	9.171	1.654	1.654	0.000	0.000	0.000	0.000
12	A	15	SER	0	-0.008	-0.037	12.393	1.646	1.646	0.000	0.000	0.000	0.000
13	A	16	GLU	-1	-0.815	-0.896	15.218	-16.619	-16.619	0.000	0.000	0.000	0.000
14	A	17	ILE	0	-0.041	-0.007	13.347	0.826	0.826	0.000	0.000	0.000	0.000
15	A	18	PHE	0	-0.007	-0.022	13.930	0.506	0.506	0.000	0.000	0.000	0.000
16	A	19	LYS	1	0.862	0.946	18.279	14.383	14.383	0.000	0.000	0.000	0.000
17	A	20	LYS	1	0.871	0.933	20.695	13.504	13.504	0.000	0.000	0.000	0.000
18	A	21	THR	0	-0.031	-0.004	18.795	-0.039	-0.039	0.000	0.000	0.000	0.000
19	A	22	SER	0	0.024	0.017	22.000	0.156	0.156	0.000	0.000	0.000	0.000
20	A	23	LEU	0	-0.027	-0.025	22.988	0.423	0.423	0.000	0.000	0.000	0.000
21	A	24	ILE	0	-0.012	0.011	18.101	-0.774	-0.774	0.000	0.000	0.000	0.000
22	A	25	LEU	0	-0.005	0.006	19.815	0.548	0.548	0.000	0.000	0.000	0.000
23	A	26	PHE	0	-0.011	-0.015	16.497	-0.997	-0.997	0.000	0.000	0.000	0.000
24	A	27	ALA	0	0.030	0.013	18.021	0.768	0.768	0.000	0.000	0.000	0.000
25	A	28	ASP	-1	-0.806	-0.906	17.575	-16.093	-16.093	0.000	0.000	0.000	0.000
26	A	29	PHE	0	-0.006	-0.002	16.227	0.524	0.524	0.000	0.000	0.000	0.000
27	A	30	LEU	0	0.004	0.008	15.407	-0.365	-0.365	0.000	0.000	0.000	0.000
28	A	31	GLY	0	0.005	0.002	18.054	0.855	0.855	0.000	0.000	0.000	0.000
29	A	32	PHE	0	-0.018	0.003	19.068	0.571	0.571	0.000	0.000	0.000	0.000
30	A	33	THR	0	-0.013	-0.034	18.573	-0.904	-0.904	0.000	0.000	0.000	0.000
31	A	34	VAL	0	0.027	-0.002	15.972	-0.346	-0.346	0.000	0.000	0.000	0.000
32	A	35	ALA	0	0.029	0.015	18.047	-0.147	-0.147	0.000	0.000	0.000	0.000
33	A	36	ASP	-1	-0.781	-0.866	20.657	-12.869	-12.869	0.000	0.000	0.000	0.000
34	A	37	LEU	0	-0.050	-0.023	13.536	-0.078	-0.078	0.000	0.000	0.000	0.000
35	A	38	THR	0	-0.057	-0.038	18.233	-0.222	-0.222	0.000	0.000	0.000	0.000
36	A	39	GLU	-1	-0.830	-0.906	19.505	-11.276	-11.276	0.000	0.000	0.000	0.000
37	A	40	LEU	0	-0.024	0.005	19.583	0.321	0.321	0.000	0.000	0.000	0.000
38	A	41	ARG	1	0.849	0.893	11.964	20.583	20.583	0.000	0.000	0.000	0.000
39	A	42	SER	0	0.022	0.017	19.923	0.130	0.130	0.000	0.000	0.000	0.000
40	A	43	ARG	1	0.801	0.886	23.065	11.182	11.182	0.000	0.000	0.000	0.000
41	A	44	LEU	0	-0.029	-0.016	20.132	0.227	0.227	0.000	0.000	0.000	0.000
42	A	45	ARG	1	0.844	0.901	19.262	14.520	14.520	0.000	0.000	0.000	0.000
43	A	46	GLU	-1	-0.955	-0.964	23.685	-10.082	-10.082	0.000	0.000	0.000	0.000
44	A	47	LYS	1	0.863	0.926	26.559	10.171	10.171	0.000	0.000	0.000	0.000
45	A	48	TYR	0	-0.035	-0.045	23.745	0.122	0.122	0.000	0.000	0.000	0.000
46	A	49	GLY	0	0.006	0.013	24.507	-0.087	-0.087	0.000	0.000	0.000	0.000
47	A	50	ASP	-1	-0.839	-0.913	19.792	-15.310	-15.310	0.000	0.000	0.000	0.000
48	A	51	GLY	0	0.052	0.027	20.379	-0.686	-0.686	0.000	0.000	0.000	0.000
49	A	52	ALA	0	0.042	0.033	20.468	0.065	0.065	0.000	0.000	0.000	0.000
50	A	53	ARG	1	0.787	0.897	15.317	16.312	16.312	0.000	0.000	0.000	0.000
51	A	54	PHE	0	0.097	0.056	16.172	0.084	0.084	0.000	0.000	0.000	0.000
52	A	55	ARG	1	0.892	0.937	10.446	23.729	23.729	0.000	0.000	0.000	0.000
53	A	56	VAL	0	0.066	0.036	9.395	0.799	0.799	0.000	0.000	0.000	0.000
54	A	57	VAL	0	-0.005	-0.010	7.079	-3.737	-3.737	0.000	0.000	0.000	0.000
55	A	58	LYS	1	0.949	0.977	5.370	38.886	38.886	0.000	0.000	0.000	0.000
56	A	59	ASN	0	0.085	0.015	7.853	-1.038	-1.038	0.000	0.000	0.000	0.000
57	A	60	THR	0	0.022	0.005	8.550	0.125	0.125	0.000	0.000	0.000	0.000
58	A	61	LEU	0	-0.014	-0.011	5.060	0.234	0.234	0.000	0.000	0.000	0.000
59	A	62	LEU	0	0.014	0.020	9.081	1.227	1.227	0.000	0.000	0.000	0.000
60	A	63	ASN	0	0.039	0.022	11.654	1.684	1.684	0.000	0.000	0.000	0.000
61	A	64	LEU	0	0.011	0.011	11.082	0.854	0.854	0.000	0.000	0.000	0.000
62	A	65	ALA	0	-0.016	-0.003	12.037	0.930	0.930	0.000	0.000	0.000	0.000
63	A	66	LEU	0	0.020	0.011	13.976	0.950	0.950	0.000	0.000	0.000	0.000
64	A	67	LYS	1	0.949	0.978	16.799	16.356	16.356	0.000	0.000	0.000	0.000
65	A	68	ASN	0	-0.057	-0.044	14.677	1.577	1.577	0.000	0.000	0.000	0.000
66	A	69	ALA	0	-0.056	-0.023	18.271	0.532	0.532	0.000	0.000	0.000	0.000
67	A	70	GLU	-1	-0.920	-0.948	19.886	-11.826	-11.826	0.000	0.000	0.000	0.000
68	A	71	TYR	0	-0.032	-0.011	20.739	0.585	0.585	0.000	0.000	0.000	0.000
69	A	72	GLU	-1	-0.909	-0.971	22.578	-11.293	-11.293	0.000	0.000	0.000	0.000
70	A	73	GLY	0	0.013	0.014	24.225	0.242	0.242	0.000	0.000	0.000	0.000
71	A	74	TYR	0	0.045	0.001	17.285	0.128	0.128	0.000	0.000	0.000	0.000
72	A	75	GLU	-1	-0.860	-0.945	19.430	-13.693	-13.693	0.000	0.000	0.000	0.000
73	A	76	GLU	-1	-0.904	-0.931	20.126	-11.821	-11.821	0.000	0.000	0.000	0.000
74	A	77	PHE	0	0.054	0.022	20.021	-0.131	-0.131	0.000	0.000	0.000	0.000
75	A	78	LEU	0	-0.052	-0.014	14.785	-0.838	-0.838	0.000	0.000	0.000	0.000
76	A	79	LYS	1	0.887	0.943	16.514	13.077	13.077	0.000	0.000	0.000	0.000
77	A	80	GLY	0	0.075	0.044	16.160	0.427	0.427	0.000	0.000	0.000	0.000
78	A	81	PRO	0	-0.054	-0.012	12.375	-0.538	-0.538	0.000	0.000	0.000	0.000
79	A	82	THR	0	0.000	0.003	13.200	1.481	1.481	0.000	0.000	0.000	0.000
80	A	83	ALA	0	-0.053	-0.007	13.103	-1.609	-1.609	0.000	0.000	0.000	0.000
81	A	84	VAL	0	0.005	-0.009	12.947	0.903	0.903	0.000	0.000	0.000	0.000
82	A	85	LEU	0	-0.006	0.001	15.552	-0.732	-0.732	0.000	0.000	0.000	0.000
83	A	86	TYR	0	0.014	-0.009	13.826	-0.410	-0.410	0.000	0.000	0.000	0.000
84	A	87	VAL	0	0.020	0.017	19.324	-0.236	-0.236	0.000	0.000	0.000	0.000
85	A	88	THR	0	-0.097	-0.048	19.214	-0.082	-0.082	0.000	0.000	0.000	0.000
86	A	89	GLU	-1	-0.849	-0.917	22.314	-11.506	-11.506	0.000	0.000	0.000	0.000
87	A	90	GLY	0	0.042	0.027	25.444	-0.083	-0.083	0.000	0.000	0.000	0.000
88	A	91	ASP	-1	-0.791	-0.904	28.267	-9.716	-9.716	0.000	0.000	0.000	0.000
89	A	92	PRO	0	0.011	0.037	26.609	-0.350	-0.350	0.000	0.000	0.000	0.000
90	A	93	VAL	0	0.004	-0.001	26.916	-0.306	-0.306	0.000	0.000	0.000	0.000
91	A	94	GLU	-1	-0.825	-0.910	28.741	-9.874	-9.874	0.000	0.000	0.000	0.000
92	A	95	ALA	0	0.006	0.002	23.516	-0.120	-0.120	0.000	0.000	0.000	0.000
93	A	96	VAL	0	0.000	-0.004	25.184	-0.286	-0.286	0.000	0.000	0.000	0.000
94	A	97	LYS	1	0.894	0.953	26.586	9.086	9.086	0.000	0.000	0.000	0.000
95	A	98	ILE	0	-0.032	-0.007	24.895	0.058	0.058	0.000	0.000	0.000	0.000
96	A	99	ILE	0	-0.004	-0.004	20.784	-0.066	-0.066	0.000	0.000	0.000	0.000
97	A	100	TYR	0	-0.011	-0.022	24.822	0.135	0.135	0.000	0.000	0.000	0.000
98	A	101	ASN	0	-0.023	-0.029	27.878	0.081	0.081	0.000	0.000	0.000	0.000
99	A	102	PHE	0	0.051	0.041	22.294	0.042	0.042	0.000	0.000	0.000	0.000
100	A	103	TYR	0	0.030	-0.029	20.768	-0.188	-0.188	0.000	0.000	0.000	0.000
101	A	104	LYS	1	0.899	0.957	26.616	9.257	9.257	0.000	0.000	0.000	0.000
102	A	105	ASP	-1	-0.847	-0.898	28.918	-9.741	-9.741	0.000	0.000	0.000	0.000
103	A	106	LYS	1	0.832	0.923	24.844	11.733	11.733	0.000	0.000	0.000	0.000
104	A	107	LYS	1	0.863	0.944	28.200	9.054	9.054	0.000	0.000	0.000	0.000
105	A	108	ALA	0	0.010	0.012	25.690	-0.033	-0.033	0.000	0.000	0.000	0.000
106	A	109	ASP	-1	-0.813	-0.885	27.048	-10.317	-10.317	0.000	0.000	0.000	0.000
107	A	110	LEU	0	0.027	-0.007	26.651	-0.416	-0.416	0.000	0.000	0.000	0.000
108	A	111	SER	0	-0.043	-0.026	27.289	-0.303	-0.303	0.000	0.000	0.000	0.000
109	A	112	ARG	1	0.810	0.890	20.732	13.131	13.131	0.000	0.000	0.000	0.000
110	A	113	LEU	0	-0.077	-0.030	22.351	-0.805	-0.805	0.000	0.000	0.000	0.000
111	A	114	LYS	1	0.890	0.919	18.060	15.586	15.586	0.000	0.000	0.000	0.000
112	A	115	GLY	0	0.061	0.036	23.319	0.444	0.444	0.000	0.000	0.000	0.000
113	A	116	GLY	0	-0.038	-0.020	22.487	-0.752	-0.752	0.000	0.000	0.000	0.000
114	A	117	PHE	0	-0.027	-0.008	21.521	0.332	0.332	0.000	0.000	0.000	0.000
115	A	118	LEU	0	0.004	-0.007	24.487	-0.350	-0.350	0.000	0.000	0.000	0.000
116	A	119	GLU	-1	-0.823	-0.909	26.575	-9.538	-9.538	0.000	0.000	0.000	0.000
117	A	120	GLY	0	0.019	0.022	26.188	0.298	0.298	0.000	0.000	0.000	0.000
118	A	121	LYS	1	0.842	0.915	27.204	9.483	9.483	0.000	0.000	0.000	0.000
119	A	122	LYS	1	0.806	0.902	25.879	11.097	11.097	0.000	0.000	0.000	0.000
120	A	123	PHE	0	-0.056	-0.018	24.644	0.398	0.398	0.000	0.000	0.000	0.000
121	A	124	THR	0	0.003	-0.039	26.835	-0.477	-0.477	0.000	0.000	0.000	0.000
122	A	125	ALA	0	0.054	0.022	26.904	0.019	0.019	0.000	0.000	0.000	0.000
123	A	126	GLU	-1	-0.869	-0.920	28.055	-9.777	-9.777	0.000	0.000	0.000	0.000
124	A	127	GLU	-1	-0.811	-0.895	30.655	-9.365	-9.365	0.000	0.000	0.000	0.000
125	A	128	VAL	0	0.001	0.009	26.654	0.045	0.045	0.000	0.000	0.000	0.000
126	A	129	GLU	-1	-0.819	-0.877	29.542	-8.573	-8.573	0.000	0.000	0.000	0.000
127	A	130	ASN	0	-0.028	-0.027	32.662	0.132	0.132	0.000	0.000	0.000	0.000
128	A	131	ILE	0	0.016	0.008	28.805	0.166	0.166	0.000	0.000	0.000	0.000
129	A	132	ALA	0	-0.025	-0.013	30.663	0.053	0.053	0.000	0.000	0.000	0.000
130	A	133	LYS	1	0.852	0.912	32.118	8.361	8.361	0.000	0.000	0.000	0.000
131	A	134	LEU	0	-0.036	0.010	33.128	0.274	0.274	0.000	0.000	0.000	0.000
132	A	135	PRO	0	0.029	0.023	35.354	-0.149	-0.149	0.000	0.000	0.000	0.000
133	A	136	SER	0	0.028	0.008	34.059	-0.110	-0.110	0.000	0.000	0.000	0.000
134	A	137	LYS	1	0.877	0.896	32.060	9.601	9.601	0.000	0.000	0.000	0.000
135	A	138	GLU	-1	-0.962	-0.975	35.512	-8.050	-8.050	0.000	0.000	0.000	0.000
136	A	139	GLU	-1	-0.883	-0.952	37.711	-7.543	-7.543	0.000	0.000	0.000	0.000
137	A	140	LEU	0	-0.012	-0.011	36.360	0.269	0.269	0.000	0.000	0.000	0.000
138	A	141	TYR	0	0.013	0.006	36.793	0.145	0.145	0.000	0.000	0.000	0.000
139	A	142	ALA	0	0.018	0.021	41.608	0.218	0.218	0.000	0.000	0.000	0.000
140	A	143	MET	0	-0.040	-0.033	42.473	0.196	0.196	0.000	0.000	0.000	0.000
141	A	144	LEU	0	-0.011	0.000	43.133	0.200	0.200	0.000	0.000	0.000	0.000
142	A	145	VAL	0	0.024	0.009	45.449	0.187	0.187	0.000	0.000	0.000	0.000
143	A	146	GLY	0	-0.004	0.001	47.794	0.171	0.171	0.000	0.000	0.000	0.000
144	A	147	ARG	1	0.911	0.943	46.714	6.798	6.798	0.000	0.000	0.000	0.000
145	A	148	VAL	0	-0.003	0.006	48.699	0.130	0.130	0.000	0.000	0.000	0.000
146	A	149	LYS	1	0.958	0.984	51.251	5.887	5.887	0.000	0.000	0.000	0.000
147	A	150	ALA	0	0.019	0.012	53.109	0.131	0.131	0.000	0.000	0.000	0.000
148	A	151	PRO	0	0.035	0.027	54.865	0.110	0.110	0.000	0.000	0.000	0.000
149	A	152	ILE	0	0.038	0.024	56.940	0.104	0.104	0.000	0.000	0.000	0.000
150	A	153	THR	0	-0.028	-0.025	55.092	0.095	0.095	0.000	0.000	0.000	0.000
151	A	154	GLY	0	0.029	0.007	58.242	0.059	0.059	0.000	0.000	0.000	0.000
152	A	155	LEU	0	0.004	0.010	59.929	0.088	0.088	0.000	0.000	0.000	0.000
153	A	156	VAL	0	0.034	0.011	61.450	0.087	0.087	0.000	0.000	0.000	0.000
154	A	157	PHE	0	-0.037	-0.015	58.365	0.090	0.090	0.000	0.000	0.000	0.000
155	A	158	ALA	0	0.009	0.009	62.840	0.062	0.062	0.000	0.000	0.000	0.000
156	A	159	LEU	0	0.014	0.009	65.164	0.082	0.082	0.000	0.000	0.000	0.000
157	A	160	SER	0	-0.017	-0.021	65.010	0.041	0.041	0.000	0.000	0.000	0.000
158	A	161	GLY	0	0.011	-0.003	66.717	0.023	0.023	0.000	0.000	0.000	0.000
159	A	162	ILE	0	0.009	0.012	67.236	0.037	0.037	0.000	0.000	0.000	0.000
160	A	163	LEU	0	0.019	0.010	70.540	0.051	0.051	0.000	0.000	0.000	0.000
161	A	164	ARG	1	0.901	0.948	64.313	4.944	4.944	0.000	0.000	0.000	0.000
162	A	165	ASN	0	0.015	0.005	68.253	-0.046	-0.046	0.000	0.000	0.000	0.000
163	A	166	LEU	0	0.003	0.023	70.496	0.036	0.036	0.000	0.000	0.000	0.000
164	A	167	VAL	0	0.048	0.005	70.417	0.032	0.032	0.000	0.000	0.000	0.000
165	A	168	TYR	0	-0.009	0.006	66.333	0.004	0.004	0.000	0.000	0.000	0.000
166	A	169	VAL	0	0.032	0.008	70.404	0.015	0.015	0.000	0.000	0.000	0.000
167	A	170	LEU	0	-0.003	0.000	73.449	0.043	0.043	0.000	0.000	0.000	0.000
168	A	171	ASN	0	-0.027	-0.026	71.195	0.051	0.051	0.000	0.000	0.000	0.000
169	A	172	ALA	0	0.044	0.036	71.852	0.001	0.001	0.000	0.000	0.000	0.000
170	A	173	ILE	0	-0.069	-0.035	73.215	0.045	0.045	0.000	0.000	0.000	0.000
171	A	174	LYS	1	0.849	0.922	72.449	4.420	4.420	0.000	0.000	0.000	0.000
172	A	175	GLU	-1	-0.876	-0.932	70.527	-4.470	-4.470	0.000	0.000	0.000	0.000
173	A	176	LYS	1	0.887	0.957	74.223	4.065	4.065	0.000	0.000	0.000	0.000
174	A	177	LYS	1	0.943	0.982	76.720	3.953	3.953	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:4:ARG)