FMO DATABASE

FMODB ID: 7G9MK

Calculation Name: 4JHY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4JHY

Chain ID: A

ChEMBL ID:

UniProt ID: A6LHZ0

Base Structure: X-ray

Registration Date: 2023-06-20

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	OptH
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	155
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1513751.687681
FMO2-HF: Nuclear repulsion	1451091.589901
FMO2-HF: Total energy	-62660.09778
FMO2-MP2: Total energy	-62841.747261

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:27:GLU)

Summations of interaction energy for fragment #1(A:27: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.
56.259	59.327	6.5	-4.613	-4.955	-0.014

Interaction energy analysis for fragmet #1(A:27:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.967 / q_NPA : -0.981

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	29	ALA	0	0.019	0.012	3.794	-8.713	-6.129	-0.017	-1.281	-1.286	0.005
4	A	30	PRO	0	0.007	0.037	4.586	-0.323	-0.066	-0.001	-0.054	-0.202	0.000
5	A	31	MET	0	0.020	-0.009	6.139	-3.224	-3.224	0.000	0.000	0.000	0.000
6	A	32	LYS	1	0.876	0.905	9.276	-18.084	-18.084	0.000	0.000	0.000	0.000
7	A	33	ASN	0	-0.063	-0.038	12.537	-0.832	-0.832	0.000	0.000	0.000	0.000
8	A	34	GLY	0	0.014	0.005	14.293	-0.709	-0.709	0.000	0.000	0.000	0.000
9	A	35	LYS	1	0.849	0.920	13.901	-15.550	-15.550	0.000	0.000	0.000	0.000
10	A	36	VAL	0	0.022	0.014	9.124	0.826	0.826	0.000	0.000	0.000	0.000
11	A	37	CYM	-1	-0.926	-0.914	10.157	16.691	16.691	0.000	0.000	0.000	0.000
12	A	38	TYR	0	0.004	0.003	6.772	0.559	0.559	0.000	0.000	0.000	0.000
13	A	39	SER	0	-0.041	-0.050	9.777	-2.039	-2.039	0.000	0.000	0.000	0.000
14	A	40	ASP	-1	-0.800	-0.897	10.665	22.131	22.131	0.000	0.000	0.000	0.000
15	A	41	ASP	-1	-0.914	-0.929	13.198	13.627	13.627	0.000	0.000	0.000	0.000
16	A	42	VAL	0	0.039	0.032	16.195	0.446	0.446	0.000	0.000	0.000	0.000
17	A	43	GLU	-1	-0.911	-0.964	18.393	11.413	11.413	0.000	0.000	0.000	0.000
18	A	44	ILE	0	-0.055	-0.046	21.673	0.248	0.248	0.000	0.000	0.000	0.000
19	A	45	GLU	-1	-0.909	-0.966	24.486	10.928	10.928	0.000	0.000	0.000	0.000
20	A	46	ASN	0	-0.063	-0.015	27.302	-0.374	-0.374	0.000	0.000	0.000	0.000
21	A	47	THR	0	0.040	0.021	28.099	-0.308	-0.308	0.000	0.000	0.000	0.000
22	A	48	SER	0	0.000	0.005	29.298	0.186	0.186	0.000	0.000	0.000	0.000
23	A	49	LYS	1	1.002	0.986	28.830	-9.402	-9.402	0.000	0.000	0.000	0.000
24	A	50	LEU	0	-0.084	-0.042	29.580	0.146	0.146	0.000	0.000	0.000	0.000
25	A	51	GLU	-1	-0.867	-0.937	31.280	9.067	9.067	0.000	0.000	0.000	0.000
26	A	52	ILE	0	0.056	0.037	24.790	0.166	0.166	0.000	0.000	0.000	0.000
27	A	53	PHE	0	-0.041	-0.030	26.942	0.111	0.111	0.000	0.000	0.000	0.000
28	A	54	ASN	0	-0.065	-0.054	28.311	0.134	0.134	0.000	0.000	0.000	0.000
29	A	55	ALA	0	0.037	0.044	27.147	-0.085	-0.085	0.000	0.000	0.000	0.000
30	A	56	ILE	0	0.081	0.043	22.030	0.088	0.088	0.000	0.000	0.000	0.000
31	A	57	ASN	0	-0.013	-0.009	25.509	0.198	0.198	0.000	0.000	0.000	0.000
32	A	58	ALA	0	-0.051	-0.022	28.116	-0.159	-0.159	0.000	0.000	0.000	0.000
33	A	59	TRP	0	0.090	0.053	20.311	-0.391	-0.391	0.000	0.000	0.000	0.000
34	A	60	ALA	0	0.046	0.029	24.787	0.064	0.064	0.000	0.000	0.000	0.000
35	A	61	LYS	1	0.894	0.936	25.944	-9.343	-9.343	0.000	0.000	0.000	0.000
36	A	62	LYS	1	0.910	0.954	27.765	-10.943	-10.943	0.000	0.000	0.000	0.000
37	A	63	SER	0	-0.026	-0.018	24.140	-0.096	-0.096	0.000	0.000	0.000	0.000
38	A	64	TYR	0	0.014	0.019	20.452	0.138	0.138	0.000	0.000	0.000	0.000
39	A	65	GLY	0	-0.017	-0.002	27.143	-0.158	-0.158	0.000	0.000	0.000	0.000
40	A	66	LYS	1	0.891	0.930	30.894	-8.673	-8.673	0.000	0.000	0.000	0.000
41	A	67	ASP	-1	-0.798	-0.872	27.060	10.680	10.680	0.000	0.000	0.000	0.000
42	A	68	VAL	0	-0.010	-0.016	29.936	0.129	0.129	0.000	0.000	0.000	0.000
43	A	69	PHE	0	-0.028	-0.019	32.235	-0.059	-0.059	0.000	0.000	0.000	0.000
44	A	70	LEU	0	-0.060	-0.027	26.821	0.035	0.035	0.000	0.000	0.000	0.000
45	A	71	SER	0	0.018	0.033	25.701	0.687	0.687	0.000	0.000	0.000	0.000
46	A	72	ASN	0	-0.092	-0.032	26.560	-0.757	-0.757	0.000	0.000	0.000	0.000
47	A	73	VAL	0	0.062	0.028	26.402	0.427	0.427	0.000	0.000	0.000	0.000
48	A	74	ASN	0	-0.075	-0.035	27.582	-0.328	-0.328	0.000	0.000	0.000	0.000
49	A	75	SER	0	0.023	-0.013	28.057	0.278	0.278	0.000	0.000	0.000	0.000
50	A	76	ASN	0	-0.064	-0.020	29.498	-0.542	-0.542	0.000	0.000	0.000	0.000
51	A	77	LYS	1	1.045	0.998	30.768	-8.217	-8.217	0.000	0.000	0.000	0.000
52	A	78	ASN	0	-0.034	-0.001	33.052	-0.079	-0.079	0.000	0.000	0.000	0.000
53	A	79	LYS	1	0.935	0.944	29.431	-9.302	-9.302	0.000	0.000	0.000	0.000
54	A	80	GLY	0	0.019	0.029	28.974	0.177	0.177	0.000	0.000	0.000	0.000
55	A	81	THR	0	0.002	0.003	25.411	0.217	0.217	0.000	0.000	0.000	0.000
56	A	82	ILE	0	0.007	0.005	24.291	-0.522	-0.522	0.000	0.000	0.000	0.000
57	A	83	PHE	0	-0.042	-0.014	23.495	0.483	0.483	0.000	0.000	0.000	0.000
58	A	84	VAL	0	0.028	0.014	21.844	-0.543	-0.543	0.000	0.000	0.000	0.000
59	A	85	SER	0	-0.070	-0.030	22.206	0.542	0.542	0.000	0.000	0.000	0.000
60	A	86	SER	0	0.031	-0.011	21.575	-0.426	-0.426	0.000	0.000	0.000	0.000
61	A	87	LYS	1	0.925	0.968	21.772	-10.741	-10.741	0.000	0.000	0.000	0.000
62	A	88	VAL	0	0.015	0.020	19.568	-0.494	-0.494	0.000	0.000	0.000	0.000
63	A	89	GLU	-1	-0.942	-0.977	20.742	12.810	12.810	0.000	0.000	0.000	0.000
64	A	90	LEU	0	-0.004	-0.006	13.788	0.011	0.011	0.000	0.000	0.000	0.000
65	A	91	LEU	0	0.039	-0.004	18.202	-0.166	-0.166	0.000	0.000	0.000	0.000
66	A	92	LEU	0	-0.070	-0.009	14.478	1.027	1.027	0.000	0.000	0.000	0.000
67	A	93	ASN	0	0.029	0.007	15.326	0.589	0.589	0.000	0.000	0.000	0.000
68	A	94	ASP	-1	-0.889	-0.928	17.820	15.460	15.460	0.000	0.000	0.000	0.000
69	A	95	THR	0	-0.066	-0.055	21.448	-0.592	-0.592	0.000	0.000	0.000	0.000
70	A	96	ASP	-1	-0.769	-0.846	18.949	14.415	14.415	0.000	0.000	0.000	0.000
71	A	97	LYS	1	0.923	0.971	19.214	-11.766	-11.766	0.000	0.000	0.000	0.000
72	A	98	THR	0	0.012	-0.002	16.758	-0.596	-0.596	0.000	0.000	0.000	0.000
73	A	99	ILE	0	-0.048	-0.001	20.040	-0.061	-0.061	0.000	0.000	0.000	0.000
74	A	100	ILE	0	0.026	0.020	14.611	0.301	0.301	0.000	0.000	0.000	0.000
75	A	101	LYS	1	0.902	0.940	18.861	-12.649	-12.649	0.000	0.000	0.000	0.000
76	A	102	TYR	0	0.042	0.024	16.776	0.637	0.637	0.000	0.000	0.000	0.000
77	A	103	LYS	1	0.894	0.942	18.290	-13.031	-13.031	0.000	0.000	0.000	0.000
78	A	104	MET	0	0.053	0.030	17.048	0.874	0.874	0.000	0.000	0.000	0.000
79	A	105	ARG	1	0.777	0.882	18.611	-14.027	-14.027	0.000	0.000	0.000	0.000
80	A	106	ILE	0	0.048	0.031	19.216	0.457	0.457	0.000	0.000	0.000	0.000
81	A	107	THR	0	-0.061	-0.040	21.221	-0.888	-0.888	0.000	0.000	0.000	0.000
82	A	108	CYS	0	-0.007	0.020	22.618	0.389	0.389	0.000	0.000	0.000	0.000
83	A	109	PHE	0	-0.065	-0.045	22.712	-0.510	-0.510	0.000	0.000	0.000	0.000
84	A	110	ASP	-1	-0.832	-0.922	26.860	9.430	9.430	0.000	0.000	0.000	0.000
85	A	111	ASN	0	-0.025	-0.011	26.815	0.044	0.044	0.000	0.000	0.000	0.000
86	A	112	ARG	1	0.854	0.907	19.221	-13.270	-13.270	0.000	0.000	0.000	0.000
87	A	113	TYR	0	-0.020	-0.008	18.151	-0.714	-0.714	0.000	0.000	0.000	0.000
88	A	114	THR	0	0.020	0.022	17.909	0.357	0.357	0.000	0.000	0.000	0.000
89	A	115	ILE	0	0.016	-0.003	14.738	-0.943	-0.943	0.000	0.000	0.000	0.000
90	A	116	GLU	-1	-0.808	-0.891	14.336	15.807	15.807	0.000	0.000	0.000	0.000
91	A	117	ALA	0	0.021	0.015	13.313	-1.091	-1.091	0.000	0.000	0.000	0.000
92	A	118	SER	0	0.033	-0.014	13.272	0.785	0.785	0.000	0.000	0.000	0.000
93	A	119	ASP	-1	-0.967	-0.996	15.382	12.904	12.904	0.000	0.000	0.000	0.000
94	A	120	ILE	0	0.024	0.037	12.814	-0.716	-0.716	0.000	0.000	0.000	0.000
95	A	121	VAL	0	-0.040	-0.031	16.156	-0.139	-0.139	0.000	0.000	0.000	0.000
96	A	122	TYR	0	-0.003	-0.007	12.504	-0.156	-0.156	0.000	0.000	0.000	0.000
97	A	123	GLN	0	-0.085	-0.046	18.967	-0.766	-0.766	0.000	0.000	0.000	0.000
98	A	124	TYR	0	-0.018	-0.057	20.224	-0.155	-0.155	0.000	0.000	0.000	0.000
99	A	125	ASP	-1	-0.766	-0.894	22.443	10.664	10.664	0.000	0.000	0.000	0.000
100	A	126	PRO	0	0.022	0.023	22.876	0.099	0.099	0.000	0.000	0.000	0.000
101	A	127	LEU	0	-0.015	-0.006	23.928	0.010	0.010	0.000	0.000	0.000	0.000
102	A	128	ASN	0	-0.103	-0.061	22.815	-0.154	-0.154	0.000	0.000	0.000	0.000
103	A	129	ASP	-1	-0.865	-0.924	26.504	9.271	9.271	0.000	0.000	0.000	0.000
104	A	130	LYS	1	0.887	0.936	28.209	-10.978	-10.978	0.000	0.000	0.000	0.000
105	A	131	LYS	1	0.843	0.925	29.214	-9.632	-9.632	0.000	0.000	0.000	0.000
106	A	132	TYR	0	-0.014	-0.004	24.755	-0.018	-0.018	0.000	0.000	0.000	0.000
107	A	133	LYS	1	0.937	0.973	24.309	-10.743	-10.743	0.000	0.000	0.000	0.000
108	A	134	THR	0	-0.015	-0.020	22.342	0.345	0.345	0.000	0.000	0.000	0.000
109	A	135	TYR	0	0.020	0.014	18.412	-0.431	-0.431	0.000	0.000	0.000	0.000
110	A	136	LYS	1	0.979	0.991	17.488	-13.125	-13.125	0.000	0.000	0.000	0.000
111	A	137	ALA	0	0.072	0.033	12.484	0.190	0.190	0.000	0.000	0.000	0.000
112	A	138	GLU	-1	-0.860	-0.929	12.496	18.500	18.500	0.000	0.000	0.000	0.000
113	A	139	ASP	-1	-0.926	-0.949	13.395	15.296	15.296	0.000	0.000	0.000	0.000
114	A	140	VAL	0	-0.030	-0.013	12.935	-0.402	-0.402	0.000	0.000	0.000	0.000
115	A	141	ILE	0	0.008	-0.016	8.568	0.775	0.775	0.000	0.000	0.000	0.000
116	A	142	ALA	0	0.065	0.037	7.771	2.837	2.837	0.000	0.000	0.000	0.000
117	A	143	ASN	0	-0.052	-0.043	6.215	1.096	1.096	0.000	0.000	0.000	0.000
118	A	144	ASN	0	0.046	0.010	2.101	-2.740	-2.797	6.520	-3.251	-3.212	-0.019
119	A	145	GLY	0	0.022	0.001	5.083	0.884	0.982	-0.001	-0.007	-0.090	0.000
120	A	146	ASP	-1	-0.887	-0.930	8.007	28.007	28.007	0.000	0.000	0.000	0.000
121	A	147	SER	0	-0.083	-0.039	9.832	-1.795	-1.795	0.000	0.000	0.000	0.000
122	A	148	ASN	0	0.037	0.029	11.859	-1.093	-1.093	0.000	0.000	0.000	0.000
123	A	149	THR	0	-0.048	-0.028	13.822	-0.999	-0.999	0.000	0.000	0.000	0.000
124	A	150	ILE	0	-0.041	-0.017	17.051	-1.101	-1.101	0.000	0.000	0.000	0.000
125	A	151	ALA	0	0.019	0.005	18.862	0.293	0.293	0.000	0.000	0.000	0.000
126	A	152	LEU	0	-0.051	-0.023	20.939	0.013	0.013	0.000	0.000	0.000	0.000
127	A	153	ILE	0	-0.033	-0.005	15.915	-0.221	-0.221	0.000	0.000	0.000	0.000
128	A	154	LYS	1	0.841	0.919	17.721	-15.001	-15.001	0.000	0.000	0.000	0.000
129	A	155	ASP	-1	-0.822	-0.915	15.101	17.710	17.710	0.000	0.000	0.000	0.000
130	A	156	PRO	0	0.045	0.027	11.894	0.783	0.783	0.000	0.000	0.000	0.000
131	A	157	LYS	1	0.888	0.919	7.980	-31.716	-31.716	0.000	0.000	0.000	0.000
132	A	158	LEU	0	0.009	0.018	9.002	2.328	2.328	0.000	0.000	0.000	0.000
133	A	159	PHE	0	0.026	0.019	11.586	0.067	0.067	0.000	0.000	0.000	0.000
134	A	161	ASN	0	0.044	0.006	5.975	4.569	4.569	0.000	0.000	0.000	0.000
135	A	162	ALA	0	0.035	0.020	7.948	-0.065	-0.065	0.000	0.000	0.000	0.000
136	A	163	THR	0	-0.024	-0.013	10.036	-2.071	-2.071	0.000	0.000	0.000	0.000
137	A	164	PHE	0	0.025	0.020	4.901	-0.520	-0.334	-0.001	-0.020	-0.165	0.000
138	A	165	PHE	0	0.011	0.001	7.372	-0.655	-0.655	0.000	0.000	0.000	0.000
139	A	166	PHE	0	-0.028	-0.010	9.753	-1.692	-1.692	0.000	0.000	0.000	0.000
140	A	167	VAL	0	-0.013	-0.021	10.905	-1.346	-1.346	0.000	0.000	0.000	0.000
141	A	168	GLU	-1	-0.888	-0.947	7.553	25.858	25.858	0.000	0.000	0.000	0.000
142	A	169	ASN	0	0.010	0.005	10.968	-0.483	-0.483	0.000	0.000	0.000	0.000
143	A	170	LEU	0	-0.034	0.003	13.816	-1.400	-1.400	0.000	0.000	0.000	0.000
144	A	171	PHE	0	-0.036	-0.037	11.161	-1.488	-1.488	0.000	0.000	0.000	0.000
145	A	172	ALA	0	0.034	0.021	14.428	-0.745	-0.745	0.000	0.000	0.000	0.000
146	A	173	ASP	-1	-0.883	-0.937	16.140	14.657	14.657	0.000	0.000	0.000	0.000
147	A	174	VAL	0	-0.122	-0.069	18.290	-0.943	-0.943	0.000	0.000	0.000	0.000
148	A	175	PHE	0	-0.009	-0.003	17.603	-0.657	-0.657	0.000	0.000	0.000	0.000
149	A	176	ASP	-1	-0.862	-0.925	19.652	14.162	14.162	0.000	0.000	0.000	0.000
150	A	177	ALA	0	-0.105	-0.060	22.152	-0.727	-0.727	0.000	0.000	0.000	0.000
151	A	178	ALA	0	-0.042	-0.037	22.492	-0.639	-0.639	0.000	0.000	0.000	0.000
152	A	179	GLN	0	-0.002	-0.002	22.775	-0.317	-0.317	0.000	0.000	0.000	0.000
153	A	180	ASN	0	-0.078	-0.028	25.419	-0.369	-0.369	0.000	0.000	0.000	0.000
154	A	181	ALA	0	-0.067	-0.018	27.931	-0.394	-0.394	0.000	0.000	0.000	0.000
155	A	182	GLU	-1	-0.984	-0.984	29.810	9.038	9.038	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:27:GLU)