FMO DATABASE

FMODB ID: 3JQ3L

Calculation Name: 4ZGI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ZGI

Chain ID: A

ChEMBL ID:

UniProt ID: Q96CG3

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	140
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1403530.484537
FMO2-HF: Nuclear repulsion	1344672.557319
FMO2-HF: Total energy	-58857.927218
FMO2-MP2: Total energy	-59025.473023

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:10:GLU)

Summations of interaction energy for fragment #1(A:10:GLU)

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.
-45.084	-39.538	1.091	-3.126	-3.513	0.004

Interaction energy analysis for fragmet #1(A:10:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.926 / q_NPA : -0.964

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	12	THR	0	-0.033	-0.049	2.617	3.529	6.968	1.032	-2.054	-2.418	-0.006
4	A	13	VAL	0	-0.015	-0.011	4.178	-2.135	-1.756	0.000	-0.053	-0.327	0.000
5	A	14	THR	0	-0.025	-0.002	6.751	-4.338	-4.338	0.000	0.000	0.000	0.000
6	A	15	CYS	0	-0.032	-0.012	10.137	0.985	0.985	0.000	0.000	0.000	0.000
7	A	16	LEU	0	-0.048	-0.021	11.818	-1.759	-1.759	0.000	0.000	0.000	0.000
8	A	17	GLN	0	0.007	-0.004	15.485	-0.781	-0.781	0.000	0.000	0.000	0.000
9	A	18	MET	0	-0.044	-0.019	17.401	-1.009	-1.009	0.000	0.000	0.000	0.000
10	A	19	THR	0	0.037	0.023	20.741	0.017	0.017	0.000	0.000	0.000	0.000
11	A	20	VAL	0	-0.038	-0.021	23.410	-0.481	-0.481	0.000	0.000	0.000	0.000
12	A	21	TYR	0	-0.002	0.005	26.088	-0.271	-0.271	0.000	0.000	0.000	0.000
13	A	22	HIS	0	-0.010	-0.010	29.811	-0.205	-0.205	0.000	0.000	0.000	0.000
14	A	23	PRO	0	0.037	0.019	32.858	0.021	0.021	0.000	0.000	0.000	0.000
15	A	24	GLY	0	0.052	0.019	36.430	-0.053	-0.053	0.000	0.000	0.000	0.000
16	A	25	GLN	0	-0.028	-0.033	29.988	0.138	0.138	0.000	0.000	0.000	0.000
17	A	26	LEU	0	-0.023	-0.007	31.792	0.225	0.225	0.000	0.000	0.000	0.000
18	A	27	GLN	0	-0.021	-0.003	34.876	-0.169	-0.169	0.000	0.000	0.000	0.000
19	A	28	CYS	0	-0.030	-0.002	35.919	-0.263	-0.263	0.000	0.000	0.000	0.000
20	A	29	GLY	0	0.062	0.028	33.837	0.223	0.223	0.000	0.000	0.000	0.000
21	A	30	ILE	0	-0.037	-0.015	31.361	0.318	0.318	0.000	0.000	0.000	0.000
22	A	31	PHE	0	0.075	0.017	27.223	0.270	0.270	0.000	0.000	0.000	0.000
23	A	32	GLN	0	-0.020	-0.007	27.188	0.219	0.219	0.000	0.000	0.000	0.000
24	A	33	SER	0	-0.019	-0.013	26.652	-0.177	-0.177	0.000	0.000	0.000	0.000
25	A	34	ILE	0	-0.051	-0.001	22.353	0.375	0.375	0.000	0.000	0.000	0.000
26	A	35	SER	0	-0.031	-0.034	17.556	-0.325	-0.325	0.000	0.000	0.000	0.000
27	A	36	PHE	0	0.007	-0.029	19.463	-0.146	-0.146	0.000	0.000	0.000	0.000
28	A	37	ASN	0	-0.038	-0.006	14.676	-0.209	-0.209	0.000	0.000	0.000	0.000
29	A	38	ARG	1	0.807	0.883	9.270	-28.535	-28.535	0.000	0.000	0.000	0.000
30	A	39	GLU	-1	-0.815	-0.864	11.292	22.103	22.103	0.000	0.000	0.000	0.000
31	A	40	LYS	1	0.879	0.933	3.072	-74.471	-72.743	0.059	-1.019	-0.768	0.010
32	A	41	LEU	0	-0.028	-0.013	9.718	-1.835	-1.835	0.000	0.000	0.000	0.000
33	A	42	PRO	0	0.060	0.041	10.194	2.292	2.292	0.000	0.000	0.000	0.000
34	A	43	SER	0	-0.029	-0.053	11.429	-2.667	-2.667	0.000	0.000	0.000	0.000
35	A	44	SER	0	0.015	0.007	13.126	-1.212	-1.212	0.000	0.000	0.000	0.000
36	A	45	GLU	-1	-0.861	-0.922	15.367	15.503	15.503	0.000	0.000	0.000	0.000
37	A	46	VAL	0	-0.044	-0.027	17.112	-0.132	-0.132	0.000	0.000	0.000	0.000
38	A	47	VAL	0	0.051	0.027	16.863	-0.572	-0.572	0.000	0.000	0.000	0.000
39	A	48	LYS	1	0.790	0.899	19.576	-15.785	-15.785	0.000	0.000	0.000	0.000
40	A	49	PHE	0	0.053	0.032	20.206	0.072	0.072	0.000	0.000	0.000	0.000
41	A	50	GLY	0	0.018	-0.009	25.196	-0.491	-0.491	0.000	0.000	0.000	0.000
42	A	51	ARG	1	0.854	0.950	28.506	-9.344	-9.344	0.000	0.000	0.000	0.000
43	A	52	ASN	0	-0.016	-0.014	29.498	-0.158	-0.158	0.000	0.000	0.000	0.000
44	A	53	SER	0	0.079	0.027	27.249	0.312	0.312	0.000	0.000	0.000	0.000
45	A	54	ASN	0	-0.059	-0.022	26.668	0.278	0.278	0.000	0.000	0.000	0.000
46	A	55	ILE	0	-0.050	-0.030	24.739	0.106	0.106	0.000	0.000	0.000	0.000
47	A	56	CYS	0	-0.100	-0.030	23.701	0.328	0.328	0.000	0.000	0.000	0.000
48	A	57	HIS	0	0.043	0.031	18.249	-0.793	-0.793	0.000	0.000	0.000	0.000
49	A	58	TYR	0	0.014	0.029	17.238	0.159	0.159	0.000	0.000	0.000	0.000
50	A	59	THR	0	0.007	-0.006	23.002	-0.632	-0.632	0.000	0.000	0.000	0.000
51	A	60	PHE	0	0.046	0.009	25.324	-0.034	-0.034	0.000	0.000	0.000	0.000
52	A	61	GLN	0	-0.039	-0.024	29.392	-0.651	-0.651	0.000	0.000	0.000	0.000
53	A	62	ASP	-1	-0.727	-0.821	32.557	8.672	8.672	0.000	0.000	0.000	0.000
54	A	63	LYS	1	0.867	0.905	34.950	-8.447	-8.447	0.000	0.000	0.000	0.000
55	A	64	GLN	0	-0.023	-0.013	36.962	-0.156	-0.156	0.000	0.000	0.000	0.000
56	A	65	VAL	0	-0.025	0.016	30.701	0.063	0.063	0.000	0.000	0.000	0.000
57	A	66	SER	0	0.003	-0.002	33.045	-0.221	-0.221	0.000	0.000	0.000	0.000
58	A	67	ARG	1	0.956	0.971	31.116	-9.761	-9.761	0.000	0.000	0.000	0.000
59	A	68	VAL	0	0.016	-0.006	27.251	0.257	0.257	0.000	0.000	0.000	0.000
60	A	69	GLN	0	0.004	0.016	29.114	-0.469	-0.469	0.000	0.000	0.000	0.000
61	A	70	PHE	0	0.015	-0.008	23.544	-0.395	-0.395	0.000	0.000	0.000	0.000
62	A	71	SER	0	-0.043	-0.018	23.852	0.172	0.172	0.000	0.000	0.000	0.000
63	A	72	LEU	0	0.043	0.019	19.290	-0.455	-0.455	0.000	0.000	0.000	0.000
64	A	73	GLN	0	-0.044	-0.018	19.751	0.657	0.657	0.000	0.000	0.000	0.000
65	A	74	LEU	0	0.029	0.020	13.761	-0.189	-0.189	0.000	0.000	0.000	0.000
66	A	75	PHE	0	-0.029	-0.015	17.693	-0.553	-0.553	0.000	0.000	0.000	0.000
67	A	76	LYS	1	0.932	0.964	15.553	-16.433	-16.433	0.000	0.000	0.000	0.000
68	A	77	LYS	1	0.813	0.909	17.791	-15.540	-15.540	0.000	0.000	0.000	0.000
69	A	78	PHE	0	0.034	0.004	20.553	0.450	0.450	0.000	0.000	0.000	0.000
70	A	79	ASN	0	-0.037	-0.030	23.034	0.022	0.022	0.000	0.000	0.000	0.000
71	A	80	SER	0	0.044	0.033	18.495	0.216	0.216	0.000	0.000	0.000	0.000
72	A	81	SER	0	0.004	-0.005	15.222	-0.548	-0.548	0.000	0.000	0.000	0.000
73	A	82	VAL	0	0.077	0.061	12.537	1.186	1.186	0.000	0.000	0.000	0.000
74	A	83	LEU	0	0.008	0.018	10.824	-2.107	-2.107	0.000	0.000	0.000	0.000
75	A	84	SER	0	-0.062	-0.028	14.384	-1.051	-1.051	0.000	0.000	0.000	0.000
76	A	85	PHE	0	0.071	0.035	14.055	0.039	0.039	0.000	0.000	0.000	0.000
77	A	86	GLU	-1	-0.795	-0.871	19.223	11.755	11.755	0.000	0.000	0.000	0.000
78	A	87	ILE	0	-0.023	0.009	22.805	0.211	0.211	0.000	0.000	0.000	0.000
79	A	88	LYS	1	0.966	0.963	24.714	-12.265	-12.265	0.000	0.000	0.000	0.000
80	A	89	ASN	0	-0.008	-0.013	27.573	0.373	0.373	0.000	0.000	0.000	0.000
81	A	90	MET	0	-0.065	-0.034	28.286	-0.041	-0.041	0.000	0.000	0.000	0.000
82	A	91	SER	0	-0.006	0.000	31.287	-0.379	-0.379	0.000	0.000	0.000	0.000
83	A	92	LYS	1	0.919	0.948	34.216	-8.486	-8.486	0.000	0.000	0.000	0.000
84	A	93	LYS	1	0.927	0.979	37.368	-8.144	-8.144	0.000	0.000	0.000	0.000
85	A	94	THR	0	0.014	0.002	35.017	-0.177	-0.177	0.000	0.000	0.000	0.000
86	A	95	ASN	0	-0.011	-0.001	35.453	0.284	0.284	0.000	0.000	0.000	0.000
87	A	96	LEU	0	-0.041	-0.016	28.097	0.031	0.031	0.000	0.000	0.000	0.000
88	A	97	ILE	0	0.010	-0.001	32.583	-0.084	-0.084	0.000	0.000	0.000	0.000
89	A	98	VAL	0	-0.007	-0.015	27.332	0.393	0.393	0.000	0.000	0.000	0.000
90	A	99	ASP	-1	-0.796	-0.901	28.730	11.042	11.042	0.000	0.000	0.000	0.000
91	A	100	SER	0	-0.035	-0.016	31.438	-0.200	-0.200	0.000	0.000	0.000	0.000
92	A	101	ARG	1	0.942	0.981	31.676	-10.237	-10.237	0.000	0.000	0.000	0.000
93	A	102	GLU	-1	-0.849	-0.917	33.678	8.546	8.546	0.000	0.000	0.000	0.000
94	A	103	LEU	0	-0.031	-0.011	29.551	-0.040	-0.040	0.000	0.000	0.000	0.000
95	A	104	GLY	0	0.091	0.054	33.923	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	105	TYR	0	0.014	-0.020	34.279	0.304	0.304	0.000	0.000	0.000	0.000
97	A	106	LEU	0	-0.054	-0.031	31.813	-0.115	-0.115	0.000	0.000	0.000	0.000
98	A	107	ASN	0	-0.031	0.008	32.134	0.021	0.021	0.000	0.000	0.000	0.000
99	A	108	LYS	1	0.822	0.873	26.798	-11.579	-11.579	0.000	0.000	0.000	0.000
100	A	109	MET	0	-0.039	-0.012	27.423	-0.614	-0.614	0.000	0.000	0.000	0.000
101	A	110	ASP	-1	-0.788	-0.888	22.962	14.324	14.324	0.000	0.000	0.000	0.000
102	A	111	LEU	0	0.000	0.003	19.885	-0.546	-0.546	0.000	0.000	0.000	0.000
103	A	112	PRO	0	-0.007	-0.008	22.241	0.491	0.491	0.000	0.000	0.000	0.000
104	A	113	TYR	0	-0.022	-0.046	16.778	-0.143	-0.143	0.000	0.000	0.000	0.000
105	A	114	ARG	1	0.839	0.912	20.568	-12.079	-12.079	0.000	0.000	0.000	0.000
106	A	115	CYS	0	-0.060	-0.012	23.373	-0.404	-0.404	0.000	0.000	0.000	0.000
107	A	116	MET	0	-0.040	-0.013	25.522	0.410	0.410	0.000	0.000	0.000	0.000
108	A	117	VAL	0	0.018	0.007	25.062	-0.429	-0.429	0.000	0.000	0.000	0.000
109	A	118	ARG	1	0.958	0.973	28.034	-9.301	-9.301	0.000	0.000	0.000	0.000
110	A	119	PHE	0	0.025	0.004	28.244	-0.130	-0.130	0.000	0.000	0.000	0.000
111	A	120	GLY	0	0.000	0.005	33.299	0.074	0.074	0.000	0.000	0.000	0.000
112	A	121	GLU	-1	-0.912	-0.963	35.717	8.345	8.345	0.000	0.000	0.000	0.000
113	A	122	TYR	0	-0.113	-0.080	29.983	0.176	0.176	0.000	0.000	0.000	0.000
114	A	123	GLN	0	0.002	-0.012	29.988	0.070	0.070	0.000	0.000	0.000	0.000
115	A	124	PHE	0	0.017	-0.002	24.039	0.158	0.158	0.000	0.000	0.000	0.000
116	A	125	LEU	0	0.006	0.011	24.036	-0.161	-0.161	0.000	0.000	0.000	0.000
117	A	126	MET	0	-0.008	0.003	20.840	0.370	0.370	0.000	0.000	0.000	0.000
118	A	127	GLU	-1	-0.817	-0.905	19.913	13.108	13.108	0.000	0.000	0.000	0.000
119	A	128	LYS	1	0.775	0.881	15.437	-18.768	-18.768	0.000	0.000	0.000	0.000
120	A	129	GLU	-1	-0.793	-0.871	11.808	22.786	22.786	0.000	0.000	0.000	0.000
121	A	130	ASP	-1	-0.767	-0.866	12.273	21.261	21.261	0.000	0.000	0.000	0.000
122	A	131	GLY	0	0.017	0.004	8.360	0.823	0.823	0.000	0.000	0.000	0.000
123	A	132	GLU	-1	-0.881	-0.909	6.582	32.023	32.023	0.000	0.000	0.000	0.000
124	A	133	SER	0	-0.046	-0.029	5.560	-2.868	-2.868	0.000	0.000	0.000	0.000
125	A	134	LEU	0	-0.029	-0.033	7.491	-3.887	-3.887	0.000	0.000	0.000	0.000
126	A	135	GLU	-1	-0.884	-0.920	7.218	25.903	25.903	0.000	0.000	0.000	0.000
127	A	136	PHE	0	-0.035	-0.024	6.263	-1.767	-1.767	0.000	0.000	0.000	0.000
128	A	137	PHE	0	-0.022	-0.011	8.375	-0.375	-0.375	0.000	0.000	0.000	0.000
129	A	138	GLU	-1	-0.793	-0.902	6.212	44.214	44.214	0.000	0.000	0.000	0.000
130	A	139	THR	0	-0.010	-0.026	10.390	-2.367	-2.367	0.000	0.000	0.000	0.000
131	A	140	GLN	0	-0.028	-0.023	14.019	1.393	1.393	0.000	0.000	0.000	0.000
132	A	141	PHE	0	0.039	0.017	15.891	-1.053	-1.053	0.000	0.000	0.000	0.000
133	A	142	ILE	0	0.018	0.013	18.566	0.145	0.145	0.000	0.000	0.000	0.000
134	A	143	LEU	0	0.001	0.006	21.745	-0.506	-0.506	0.000	0.000	0.000	0.000
135	A	144	SER	0	0.034	0.014	25.416	0.011	0.011	0.000	0.000	0.000	0.000
136	A	145	PRO	0	-0.006	-0.005	27.543	-0.372	-0.372	0.000	0.000	0.000	0.000
137	A	146	ARG	1	0.887	0.935	30.543	-10.065	-10.065	0.000	0.000	0.000	0.000
138	A	147	SER	0	0.035	0.030	31.201	0.432	0.432	0.000	0.000	0.000	0.000
139	A	148	LEU	0	0.042	0.029	27.885	-0.078	-0.078	0.000	0.000	0.000	0.000
140	A	149	LEU	0	-0.055	-0.025	31.450	-0.147	-0.147	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:GLU)