FMO DATABASE

FMODB ID: 7GN6K

Calculation Name: 1Z7C-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1Z7C

Chain ID: A

ChEMBL ID:

UniProt ID: P0DML2

Base Structure: X-ray

Registration Date: 2023-03-13

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	169
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1883036.449759
FMO2-HF: Nuclear repulsion	1811347.145803
FMO2-HF: Total energy	-71689.303956
FMO2-MP2: Total energy	-71895.149861

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:2:GLN)

Summations of interaction energy for fragment #1(A:2:GLN)

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.
0.069	3.806	0.237	-1.754	-2.22	0.004

Interaction energy analysis for fragmet #1(A:2:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.054 / q_NPA : 0.033

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	4	VAL	0	0.004	0.015	3.262	3.724	7.022	0.239	-1.701	-1.835	0.004
4	A	5	PRO	0	0.023	0.006	4.297	-0.769	-0.525	-0.001	-0.024	-0.219	0.000
5	A	6	LEU	0	0.054	0.025	6.746	-0.639	-0.639	0.000	0.000	0.000	0.000
6	A	7	SER	0	0.053	0.029	10.082	-0.090	-0.090	0.000	0.000	0.000	0.000
7	A	8	ARG	1	0.997	0.996	3.820	-1.607	-1.412	-0.001	-0.029	-0.166	0.000
8	A	9	LEU	0	-0.007	0.009	10.110	-0.209	-0.209	0.000	0.000	0.000	0.000
9	A	10	PHE	0	0.069	0.020	11.498	-0.164	-0.164	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.893	-0.949	13.168	0.518	0.518	0.000	0.000	0.000	0.000
11	A	12	HIS	0	-0.070	-0.037	12.649	-0.082	-0.082	0.000	0.000	0.000	0.000
12	A	13	ALA	0	0.031	0.011	14.621	-0.067	-0.067	0.000	0.000	0.000	0.000
13	A	14	MET	0	-0.017	-0.001	17.220	-0.048	-0.048	0.000	0.000	0.000	0.000
14	A	15	LEU	0	-0.011	0.002	16.983	-0.038	-0.038	0.000	0.000	0.000	0.000
15	A	16	GLN	0	0.020	0.012	17.687	-0.035	-0.035	0.000	0.000	0.000	0.000
16	A	17	ALA	0	0.014	-0.003	20.408	-0.018	-0.018	0.000	0.000	0.000	0.000
17	A	18	HIS	0	-0.055	-0.029	22.498	-0.021	-0.021	0.000	0.000	0.000	0.000
18	A	19	ARG	1	0.884	0.931	19.850	0.009	0.009	0.000	0.000	0.000	0.000
19	A	20	ALA	0	0.019	0.004	24.556	-0.012	-0.012	0.000	0.000	0.000	0.000
20	A	21	HIS	0	-0.036	-0.034	26.476	-0.013	-0.013	0.000	0.000	0.000	0.000
21	A	22	GLN	0	-0.034	-0.027	27.829	0.002	0.002	0.000	0.000	0.000	0.000
22	A	23	LEU	0	0.016	0.022	28.609	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	24	ALA	0	0.007	0.010	30.446	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	25	ILE	0	-0.055	-0.026	31.350	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	26	ASP	-1	-0.819	-0.908	32.103	0.008	0.008	0.000	0.000	0.000	0.000
26	A	27	THR	0	-0.011	-0.021	33.722	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	28	TYR	0	-0.052	-0.048	36.293	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	29	GLN	0	0.038	0.019	37.709	0.003	0.003	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.820	-0.858	37.703	-0.014	-0.014	0.000	0.000	0.000	0.000
30	A	31	PHE	0	0.005	0.006	40.380	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	32	GLU	-1	-0.754	-0.800	42.285	0.020	0.020	0.000	0.000	0.000	0.000
32	A	33	GLU	-1	-0.865	-0.935	43.765	0.009	0.009	0.000	0.000	0.000	0.000
33	A	34	THR	0	-0.086	-0.039	43.732	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	35	TYR	0	-0.090	-0.068	44.228	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	36	ILE	0	-0.041	0.002	46.398	0.000	0.000	0.000	0.000	0.000	0.000
36	A	37	PRO	0	0.016	0.030	49.175	0.001	0.001	0.000	0.000	0.000	0.000
37	A	38	LYS	1	0.959	0.952	52.032	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	39	ASP	-1	-0.927	-0.963	53.229	0.010	0.010	0.000	0.000	0.000	0.000
39	A	40	GLN	0	-0.026	-0.023	51.557	0.001	0.001	0.000	0.000	0.000	0.000
40	A	41	LYS	1	0.788	0.882	45.660	-0.014	-0.014	0.000	0.000	0.000	0.000
41	A	42	TYR	0	-0.039	-0.051	43.958	0.001	0.001	0.000	0.000	0.000	0.000
42	A	43	SER	0	-0.027	-0.019	47.501	0.002	0.002	0.000	0.000	0.000	0.000
43	A	44	PHE	0	-0.013	-0.002	43.501	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	45	LEU	0	-0.040	-0.018	47.536	0.001	0.001	0.000	0.000	0.000	0.000
45	A	46	HIS	0	0.012	0.008	46.222	0.001	0.001	0.000	0.000	0.000	0.000
46	A	47	ASP	-1	-0.826	-0.873	42.131	0.051	0.051	0.000	0.000	0.000	0.000
47	A	48	SER	0	-0.008	-0.008	45.364	0.001	0.001	0.000	0.000	0.000	0.000
48	A	49	GLN	0	-0.045	-0.028	42.092	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	50	THR	0	-0.043	-0.027	46.263	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	51	SER	0	-0.014	-0.002	45.094	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	52	PHE	0	-0.064	-0.028	40.064	0.001	0.001	0.000	0.000	0.000	0.000
52	A	53	CYS	0	0.012	0.014	37.560	0.001	0.001	0.000	0.000	0.000	0.000
53	A	54	PHE	0	-0.048	-0.034	32.880	0.005	0.005	0.000	0.000	0.000	0.000
54	A	55	SER	0	-0.007	-0.043	33.680	0.006	0.006	0.000	0.000	0.000	0.000
55	A	56	ASP	-1	-0.790	-0.876	34.996	0.066	0.066	0.000	0.000	0.000	0.000
56	A	57	SER	0	-0.088	-0.058	36.547	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	58	ILE	0	-0.019	-0.007	33.332	0.002	0.002	0.000	0.000	0.000	0.000
58	A	59	PRO	0	0.021	0.026	35.290	0.002	0.002	0.000	0.000	0.000	0.000
59	A	60	THR	0	0.022	0.012	32.557	0.008	0.008	0.000	0.000	0.000	0.000
60	A	71	SER	0	0.025	0.013	22.942	-0.013	-0.013	0.000	0.000	0.000	0.000
61	A	72	ASN	0	-0.007	-0.015	22.573	0.032	0.032	0.000	0.000	0.000	0.000
62	A	73	LEU	0	0.103	0.054	20.845	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	74	GLU	-1	-0.801	-0.864	23.596	0.124	0.124	0.000	0.000	0.000	0.000
64	A	75	LEU	0	-0.021	-0.002	25.072	-0.015	-0.015	0.000	0.000	0.000	0.000
65	A	76	LEU	0	0.045	0.029	19.229	-0.013	-0.013	0.000	0.000	0.000	0.000
66	A	77	ARG	1	0.850	0.890	23.600	-0.144	-0.144	0.000	0.000	0.000	0.000
67	A	78	ILE	0	-0.022	-0.014	26.115	-0.018	-0.018	0.000	0.000	0.000	0.000
68	A	79	SER	0	0.006	-0.014	24.455	-0.014	-0.014	0.000	0.000	0.000	0.000
69	A	80	LEU	0	-0.043	-0.007	22.644	-0.013	-0.013	0.000	0.000	0.000	0.000
70	A	81	LEU	0	-0.025	-0.014	25.507	-0.017	-0.017	0.000	0.000	0.000	0.000
71	A	82	LEU	0	-0.001	0.009	28.822	-0.012	-0.012	0.000	0.000	0.000	0.000
72	A	83	ILE	0	0.035	0.029	24.258	-0.012	-0.012	0.000	0.000	0.000	0.000
73	A	84	GLU	-1	-0.827	-0.916	27.106	0.045	0.045	0.000	0.000	0.000	0.000
74	A	85	SER	0	-0.121	-0.065	28.986	-0.011	-0.011	0.000	0.000	0.000	0.000
75	A	86	TRP	0	0.011	-0.031	30.266	-0.010	-0.010	0.000	0.000	0.000	0.000
76	A	87	LEU	0	-0.022	0.008	25.818	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	88	GLU	-1	-0.787	-0.866	29.865	-0.020	-0.020	0.000	0.000	0.000	0.000
78	A	89	PRO	0	-0.005	-0.018	33.323	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	90	VAL	0	0.038	0.017	29.123	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	91	ARG	1	0.876	0.949	31.727	0.023	0.023	0.000	0.000	0.000	0.000
81	A	92	PHE	0	-0.033	-0.021	33.220	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	93	LEU	0	-0.009	0.032	32.980	0.001	0.001	0.000	0.000	0.000	0.000
83	A	94	ARG	1	0.860	0.875	34.748	0.020	0.020	0.000	0.000	0.000	0.000
84	A	95	SER	0	-0.082	-0.055	37.594	0.000	0.000	0.000	0.000	0.000	0.000
85	A	96	MET	0	-0.007	0.017	38.873	0.001	0.001	0.000	0.000	0.000	0.000
86	A	97	PHE	0	-0.006	0.010	38.529	0.002	0.002	0.000	0.000	0.000	0.000
87	A	98	ALA	0	0.015	0.009	42.565	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	99	ASN	0	-0.020	-0.015	45.451	0.002	0.002	0.000	0.000	0.000	0.000
89	A	100	ASN	0	-0.052	-0.030	48.896	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	101	LEU	0	0.017	0.039	41.530	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	102	VAL	0	-0.007	-0.018	42.647	0.003	0.003	0.000	0.000	0.000	0.000
92	A	103	TYR	0	-0.005	-0.014	33.556	0.000	0.000	0.000	0.000	0.000	0.000
93	A	104	ASP	-1	-0.821	-0.881	38.028	-0.047	-0.047	0.000	0.000	0.000	0.000
94	A	105	THR	0	-0.125	-0.066	35.995	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	106	SER	0	-0.047	-0.036	34.911	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	107	ASP	-1	-0.902	-0.954	27.977	-0.092	-0.092	0.000	0.000	0.000	0.000
97	A	108	SER	0	-0.058	-0.046	28.197	0.002	0.002	0.000	0.000	0.000	0.000
98	A	109	ASP	-1	-0.823	-0.905	29.916	-0.025	-0.025	0.000	0.000	0.000	0.000
99	A	110	ASP	-1	-0.920	-0.966	26.296	-0.048	-0.048	0.000	0.000	0.000	0.000
100	A	111	TYR	0	0.017	-0.009	25.732	0.006	0.006	0.000	0.000	0.000	0.000
101	A	112	HIS	0	0.037	0.019	25.548	0.018	0.018	0.000	0.000	0.000	0.000
102	A	113	LEU	0	-0.052	-0.006	21.462	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	114	LEU	0	0.004	-0.009	22.332	0.016	0.016	0.000	0.000	0.000	0.000
104	A	115	LYS	1	0.831	0.896	22.266	0.031	0.031	0.000	0.000	0.000	0.000
105	A	116	ASP	-1	-0.858	-0.904	17.664	-0.017	-0.017	0.000	0.000	0.000	0.000
106	A	117	LEU	0	0.008	0.004	18.396	0.026	0.026	0.000	0.000	0.000	0.000
107	A	118	GLU	-1	-0.808	-0.888	20.036	0.044	0.044	0.000	0.000	0.000	0.000
108	A	119	GLU	-1	-0.888	-0.910	15.030	0.015	0.015	0.000	0.000	0.000	0.000
109	A	120	GLY	0	0.062	0.028	15.366	0.036	0.036	0.000	0.000	0.000	0.000
110	A	121	ILE	0	-0.019	-0.017	16.303	0.079	0.079	0.000	0.000	0.000	0.000
111	A	122	GLN	0	-0.041	-0.032	18.929	0.025	0.025	0.000	0.000	0.000	0.000
112	A	123	THR	0	-0.052	-0.054	12.316	0.033	0.033	0.000	0.000	0.000	0.000
113	A	124	LEU	0	-0.048	-0.028	14.368	0.103	0.103	0.000	0.000	0.000	0.000
114	A	125	MET	0	-0.038	-0.017	15.948	0.035	0.035	0.000	0.000	0.000	0.000
115	A	126	GLY	0	0.007	0.007	16.624	0.015	0.015	0.000	0.000	0.000	0.000
116	A	127	ARG	1	0.795	0.888	7.568	-1.453	-1.453	0.000	0.000	0.000	0.000
117	A	128	LEU	0	-0.044	-0.020	14.791	0.094	0.094	0.000	0.000	0.000	0.000
118	A	129	GLU	-1	-0.984	-0.972	17.786	0.257	0.257	0.000	0.000	0.000	0.000
119	A	137	GLN	0	0.069	0.032	30.452	0.002	0.002	0.000	0.000	0.000	0.000
120	A	138	ILE	0	-0.020	-0.030	34.586	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	139	LEU	0	0.004	0.013	37.344	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	140	LYS	1	0.800	0.879	30.774	-0.047	-0.047	0.000	0.000	0.000	0.000
123	A	141	GLN	0	0.037	0.038	35.747	0.001	0.001	0.000	0.000	0.000	0.000
124	A	142	THR	0	0.000	-0.014	35.272	0.002	0.002	0.000	0.000	0.000	0.000
125	A	143	TYR	0	-0.013	-0.019	34.846	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	144	SER	0	-0.033	-0.020	38.286	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	145	LYS	1	0.846	0.914	37.712	0.008	0.008	0.000	0.000	0.000	0.000
128	A	146	PHE	0	0.054	0.009	36.011	0.001	0.001	0.000	0.000	0.000	0.000
129	A	147	ASP	-1	-0.841	-0.901	41.371	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	148	THR	0	0.027	0.004	44.109	0.000	0.000	0.000	0.000	0.000	0.000
131	A	149	ASN	0	-0.033	-0.024	45.092	0.002	0.002	0.000	0.000	0.000	0.000
132	A	150	SER	0	-0.007	-0.001	47.585	0.001	0.001	0.000	0.000	0.000	0.000
133	A	151	HIS	0	-0.015	-0.028	50.218	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	152	ASN	0	-0.026	-0.022	52.127	0.001	0.001	0.000	0.000	0.000	0.000
135	A	153	HIS	0	-0.003	0.024	48.534	0.000	0.000	0.000	0.000	0.000	0.000
136	A	154	ASP	-1	-0.787	-0.887	51.272	0.007	0.007	0.000	0.000	0.000	0.000
137	A	155	ALA	0	-0.001	0.006	47.902	0.002	0.002	0.000	0.000	0.000	0.000
138	A	156	LEU	0	0.011	0.016	46.751	0.001	0.001	0.000	0.000	0.000	0.000
139	A	157	LEU	0	0.020	0.001	46.589	0.002	0.002	0.000	0.000	0.000	0.000
140	A	158	LYS	1	0.816	0.909	43.946	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	159	ASN	0	-0.013	-0.024	42.696	0.003	0.003	0.000	0.000	0.000	0.000
142	A	160	TYR	0	-0.019	-0.029	41.844	0.002	0.002	0.000	0.000	0.000	0.000
143	A	161	GLY	0	0.036	0.017	42.241	0.003	0.003	0.000	0.000	0.000	0.000
144	A	162	LEU	0	-0.055	-0.026	39.374	0.004	0.004	0.000	0.000	0.000	0.000
145	A	163	LEU	0	-0.007	0.002	36.673	0.004	0.004	0.000	0.000	0.000	0.000
146	A	164	TYR	0	-0.050	-0.051	37.454	0.004	0.004	0.000	0.000	0.000	0.000
147	A	166	PHE	0	0.016	0.010	30.302	0.006	0.006	0.000	0.000	0.000	0.000
148	A	167	ARG	1	0.841	0.912	32.911	-0.029	-0.029	0.000	0.000	0.000	0.000
149	A	168	LYS	1	0.828	0.892	33.336	-0.048	-0.048	0.000	0.000	0.000	0.000
150	A	169	ASP	-1	-0.721	-0.806	31.895	0.068	0.068	0.000	0.000	0.000	0.000
151	A	170	MET	0	-0.043	-0.012	28.444	0.012	0.012	0.000	0.000	0.000	0.000
152	A	171	ASP	-1	-0.845	-0.899	28.259	0.114	0.114	0.000	0.000	0.000	0.000
153	A	172	LYS	1	0.825	0.917	29.056	-0.090	-0.090	0.000	0.000	0.000	0.000
154	A	173	VAL	0	0.009	0.006	24.558	0.017	0.017	0.000	0.000	0.000	0.000
155	A	174	GLU	-1	-0.755	-0.842	24.455	0.141	0.141	0.000	0.000	0.000	0.000
156	A	175	THR	0	-0.016	-0.026	24.771	0.030	0.030	0.000	0.000	0.000	0.000
157	A	176	PHE	0	-0.046	-0.027	26.056	0.018	0.018	0.000	0.000	0.000	0.000
158	A	177	LEU	0	-0.005	-0.006	20.381	0.029	0.029	0.000	0.000	0.000	0.000
159	A	178	ARG	1	0.876	0.911	21.353	-0.115	-0.115	0.000	0.000	0.000	0.000
160	A	179	MET	0	-0.071	-0.036	22.646	0.025	0.025	0.000	0.000	0.000	0.000
161	A	180	VAL	0	-0.011	-0.014	19.917	0.015	0.015	0.000	0.000	0.000	0.000
162	A	181	GLN	0	0.052	0.040	16.026	-0.008	-0.008	0.000	0.000	0.000	0.000
163	A	189	CYS	0	-0.110	-0.043	18.799	0.005	0.005	0.000	0.000	0.000	0.000
164	A	183	ARG	1	0.853	0.927	20.972	-0.293	-0.293	0.000	0.000	0.000	0.000
165	A	184	SER	0	-0.015	0.002	16.914	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	185	VAL	0	-0.044	-0.018	13.449	0.147	0.147	0.000	0.000	0.000	0.000
167	A	186	GLU	-1	-0.907	-0.934	15.970	0.387	0.387	0.000	0.000	0.000	0.000
168	A	187	GLY	0	-0.014	-0.009	16.767	0.055	0.055	0.000	0.000	0.000	0.000
169	A	188	SER	0	-0.043	-0.042	16.957	-0.021	-0.021	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:GLN)