FMO DATABASE

FMODB ID: KG7M3

Calculation Name: 2JH2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2JH2

Chain ID: A

ChEMBL ID:

UniProt ID: Q0TR53

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	133
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1055709.446438
FMO2-HF: Nuclear repulsion	1007019.741137
FMO2-HF: Total energy	-48689.705301
FMO2-MP2: Total energy	-48834.83722

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:7:GLU)

Summations of interaction energy for fragment #1(A:7: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.
181.105	184.5	0.148	-1.351	-2.193	0.004

Interaction energy analysis for fragmet #1(A:7:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.986 / q_NPA : -0.998

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	9	THR	0	-0.009	-0.005	3.148	-0.706	1.171	0.069	-0.741	-1.206	0.001
4	A	10	GLY	0	0.065	0.029	5.586	-0.726	-0.726	0.000	0.000	0.000	0.000
5	A	11	SER	0	-0.033	-0.018	9.141	0.276	0.276	0.000	0.000	0.000	0.000
6	A	12	VAL	0	0.022	0.013	12.721	-0.263	-0.263	0.000	0.000	0.000	0.000
7	A	13	SER	0	-0.032	-0.006	16.198	0.112	0.112	0.000	0.000	0.000	0.000
8	A	14	LEU	0	-0.039	-0.025	19.063	-0.157	-0.157	0.000	0.000	0.000	0.000
9	A	15	GLU	-1	-0.957	-0.979	22.487	10.609	10.609	0.000	0.000	0.000	0.000
10	A	16	ALA	0	0.104	0.036	25.859	-0.135	-0.135	0.000	0.000	0.000	0.000
11	A	17	LEU	0	0.007	0.010	29.444	0.094	0.094	0.000	0.000	0.000	0.000
12	A	18	GLU	-1	-0.879	-0.931	30.366	10.098	10.098	0.000	0.000	0.000	0.000
13	A	19	GLU	-1	-0.942	-0.962	33.170	7.819	7.819	0.000	0.000	0.000	0.000
14	A	20	VAL	0	0.007	0.015	36.187	0.044	0.044	0.000	0.000	0.000	0.000
15	A	21	GLN	0	-0.055	-0.042	38.456	-0.052	-0.052	0.000	0.000	0.000	0.000
16	A	22	VAL	0	0.009	-0.002	41.339	0.088	0.088	0.000	0.000	0.000	0.000
17	A	23	GLY	0	0.002	0.008	42.436	-0.163	-0.163	0.000	0.000	0.000	0.000
18	A	24	GLU	-1	-0.932	-0.954	39.740	7.476	7.476	0.000	0.000	0.000	0.000
19	A	25	ASN	0	0.008	-0.010	37.247	-0.048	-0.048	0.000	0.000	0.000	0.000
20	A	26	LEU	0	0.025	0.016	31.944	0.022	0.022	0.000	0.000	0.000	0.000
21	A	27	GLU	-1	-0.891	-0.942	31.725	9.080	9.080	0.000	0.000	0.000	0.000
22	A	28	VAL	0	-0.029	-0.017	26.443	0.090	0.090	0.000	0.000	0.000	0.000
23	A	29	GLY	0	0.055	0.036	26.531	0.093	0.093	0.000	0.000	0.000	0.000
24	A	30	VAL	0	-0.056	-0.041	20.671	0.320	0.320	0.000	0.000	0.000	0.000
25	A	31	GLY	0	0.035	0.012	19.997	-0.273	-0.273	0.000	0.000	0.000	0.000
26	A	32	ILE	0	0.025	0.038	13.644	0.449	0.449	0.000	0.000	0.000	0.000
27	A	33	ASP	-1	-0.857	-0.925	15.303	16.327	16.327	0.000	0.000	0.000	0.000
28	A	34	GLU	-1	-0.882	-0.952	9.033	27.060	27.060	0.000	0.000	0.000	0.000
29	A	35	LEU	0	-0.012	-0.011	8.739	-0.225	-0.225	0.000	0.000	0.000	0.000
30	A	36	VAL	0	-0.002	0.017	5.004	-0.115	-0.115	0.000	0.000	0.000	0.000
31	A	37	ASN	0	-0.096	-0.072	2.834	-7.922	-6.404	0.079	-0.610	-0.987	0.003
32	A	38	ALA	0	-0.012	-0.005	6.594	0.088	0.088	0.000	0.000	0.000	0.000
33	A	39	GLU	-1	-0.872	-0.935	9.145	18.850	18.850	0.000	0.000	0.000	0.000
34	A	40	ALA	0	0.003	0.009	12.866	-0.041	-0.041	0.000	0.000	0.000	0.000
35	A	41	PHE	0	-0.010	-0.003	14.558	-0.798	-0.798	0.000	0.000	0.000	0.000
36	A	42	ALA	0	-0.030	-0.021	16.547	-1.088	-1.088	0.000	0.000	0.000	0.000
37	A	43	TYR	0	-0.011	-0.027	16.079	1.149	1.149	0.000	0.000	0.000	0.000
38	A	44	ASP	-1	-0.803	-0.874	17.149	13.086	13.086	0.000	0.000	0.000	0.000
39	A	45	PHE	0	0.061	0.032	17.464	0.785	0.785	0.000	0.000	0.000	0.000
40	A	46	THR	0	-0.031	-0.033	19.556	-0.701	-0.701	0.000	0.000	0.000	0.000
41	A	47	LEU	0	0.057	0.050	22.029	0.389	0.389	0.000	0.000	0.000	0.000
42	A	48	ASN	0	-0.068	-0.056	22.835	-0.573	-0.573	0.000	0.000	0.000	0.000
43	A	49	TYR	0	0.002	-0.004	26.586	0.049	0.049	0.000	0.000	0.000	0.000
44	A	50	ASP	-1	-0.782	-0.892	29.859	8.403	8.403	0.000	0.000	0.000	0.000
45	A	51	GLU	-1	-0.840	-0.932	33.118	8.455	8.455	0.000	0.000	0.000	0.000
46	A	52	ASN	0	-0.166	-0.079	35.483	-0.427	-0.427	0.000	0.000	0.000	0.000
47	A	53	ALA	0	-0.037	-0.010	35.857	-0.215	-0.215	0.000	0.000	0.000	0.000
48	A	54	PHE	0	0.010	-0.007	33.406	-0.042	-0.042	0.000	0.000	0.000	0.000
49	A	55	GLU	-1	-0.881	-0.930	35.958	7.577	7.577	0.000	0.000	0.000	0.000
50	A	56	TYR	0	-0.036	-0.031	30.949	0.198	0.198	0.000	0.000	0.000	0.000
51	A	57	VAL	0	-0.036	-0.010	34.445	-0.211	-0.211	0.000	0.000	0.000	0.000
52	A	58	GLU	-1	-0.978	-1.000	34.227	8.125	8.125	0.000	0.000	0.000	0.000
53	A	59	ALA	0	-0.006	-0.016	28.881	0.218	0.218	0.000	0.000	0.000	0.000
54	A	60	ILE	0	-0.018	0.007	30.085	-0.170	-0.170	0.000	0.000	0.000	0.000
55	A	61	SER	0	-0.003	-0.027	28.019	0.310	0.310	0.000	0.000	0.000	0.000
56	A	62	ASP	-1	-0.792	-0.894	27.911	9.806	9.806	0.000	0.000	0.000	0.000
57	A	63	ASP	-1	-0.913	-0.952	28.903	9.870	9.870	0.000	0.000	0.000	0.000
58	A	64	GLY	0	-0.067	-0.020	28.296	-0.084	-0.084	0.000	0.000	0.000	0.000
59	A	65	VAL	0	-0.037	-0.025	23.656	0.317	0.317	0.000	0.000	0.000	0.000
60	A	66	PHE	0	-0.038	-0.008	25.605	-0.585	-0.585	0.000	0.000	0.000	0.000
61	A	67	VAL	0	0.055	0.024	25.393	0.509	0.509	0.000	0.000	0.000	0.000
62	A	68	ASN	0	-0.081	-0.036	26.585	-0.332	-0.332	0.000	0.000	0.000	0.000
63	A	69	ALA	0	0.066	0.038	26.660	0.420	0.420	0.000	0.000	0.000	0.000
64	A	70	LYS	1	0.858	0.924	28.147	-9.743	-9.743	0.000	0.000	0.000	0.000
65	A	71	LYS	1	0.887	0.937	28.772	-7.982	-7.982	0.000	0.000	0.000	0.000
66	A	72	ILE	0	-0.100	-0.048	26.618	-0.150	-0.150	0.000	0.000	0.000	0.000
67	A	73	GLU	-1	-0.891	-0.946	29.694	9.422	9.422	0.000	0.000	0.000	0.000
68	A	74	ASP	-1	-0.834	-0.909	31.943	8.321	8.321	0.000	0.000	0.000	0.000
69	A	75	GLY	0	0.103	0.069	31.777	0.017	0.017	0.000	0.000	0.000	0.000
70	A	76	LYS	1	0.828	0.920	25.785	-10.226	-10.226	0.000	0.000	0.000	0.000
71	A	77	VAL	0	0.007	-0.005	27.241	-0.290	-0.290	0.000	0.000	0.000	0.000
72	A	78	ARG	1	0.705	0.835	18.133	-13.527	-13.527	0.000	0.000	0.000	0.000
73	A	79	VAL	0	-0.015	-0.018	23.249	-0.552	-0.552	0.000	0.000	0.000	0.000
74	A	80	LEU	0	-0.019	0.004	21.623	0.608	0.608	0.000	0.000	0.000	0.000
75	A	81	VAL	0	0.049	0.015	21.214	-0.506	-0.506	0.000	0.000	0.000	0.000
76	A	82	SER	0	-0.030	-0.014	20.825	0.562	0.562	0.000	0.000	0.000	0.000
77	A	83	SER	0	0.042	0.010	21.344	-0.760	-0.760	0.000	0.000	0.000	0.000
78	A	84	LEU	0	-0.045	-0.029	23.051	-0.249	-0.249	0.000	0.000	0.000	0.000
79	A	85	THR	0	-0.033	-0.019	25.468	-0.290	-0.290	0.000	0.000	0.000	0.000
80	A	86	GLY	0	-0.041	-0.009	23.184	-0.233	-0.233	0.000	0.000	0.000	0.000
81	A	87	GLU	-1	-0.937	-0.967	21.711	13.399	13.399	0.000	0.000	0.000	0.000
82	A	88	PRO	0	0.006	0.010	16.995	-0.154	-0.154	0.000	0.000	0.000	0.000
83	A	89	LEU	0	-0.049	-0.023	17.821	-0.791	-0.791	0.000	0.000	0.000	0.000
84	A	90	PRO	0	-0.005	0.019	17.661	0.955	0.955	0.000	0.000	0.000	0.000
85	A	91	ALA	0	0.005	-0.008	15.539	0.155	0.155	0.000	0.000	0.000	0.000
86	A	92	LYS	1	0.723	0.832	15.976	-17.503	-17.503	0.000	0.000	0.000	0.000
87	A	93	GLU	-1	-0.942	-0.966	19.474	12.080	12.080	0.000	0.000	0.000	0.000
88	A	94	VAL	0	-0.035	-0.004	21.669	0.464	0.464	0.000	0.000	0.000	0.000
89	A	95	LEU	0	-0.016	0.006	18.951	-0.299	-0.299	0.000	0.000	0.000	0.000
90	A	96	ALA	0	-0.015	-0.022	23.517	-0.388	-0.388	0.000	0.000	0.000	0.000
91	A	97	LYS	1	0.818	0.909	25.618	-9.551	-9.551	0.000	0.000	0.000	0.000
92	A	98	VAL	0	-0.045	-0.025	26.848	-0.136	-0.136	0.000	0.000	0.000	0.000
93	A	99	VAL	0	0.004	0.005	29.547	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	100	LEU	0	-0.013	-0.010	30.250	-0.051	-0.051	0.000	0.000	0.000	0.000
95	A	101	ARG	1	0.830	0.929	34.327	-7.457	-7.457	0.000	0.000	0.000	0.000
96	A	102	ALA	0	0.014	0.011	37.892	0.059	0.059	0.000	0.000	0.000	0.000
97	A	103	GLU	-1	-0.891	-0.952	38.840	6.909	6.909	0.000	0.000	0.000	0.000
98	A	104	ALA	0	-0.058	-0.033	40.604	-0.237	-0.237	0.000	0.000	0.000	0.000
99	A	105	LYS	1	0.840	0.923	40.448	-6.913	-6.913	0.000	0.000	0.000	0.000
100	A	106	ALA	0	0.003	0.003	37.303	-0.056	-0.056	0.000	0.000	0.000	0.000
101	A	107	GLU	-1	-0.890	-0.944	37.750	7.599	7.599	0.000	0.000	0.000	0.000
102	A	108	GLY	0	-0.033	-0.027	33.518	0.051	0.051	0.000	0.000	0.000	0.000
103	A	109	SER	0	-0.030	-0.003	32.536	0.294	0.294	0.000	0.000	0.000	0.000
104	A	110	ASN	0	-0.045	-0.049	25.904	0.185	0.185	0.000	0.000	0.000	0.000
105	A	111	LEU	0	0.009	0.014	27.105	-0.150	-0.150	0.000	0.000	0.000	0.000
106	A	112	SER	0	0.045	0.017	22.584	0.336	0.336	0.000	0.000	0.000	0.000
107	A	113	VAL	0	-0.006	0.011	18.908	-0.283	-0.283	0.000	0.000	0.000	0.000
108	A	114	THR	0	0.034	0.005	18.143	0.608	0.608	0.000	0.000	0.000	0.000
109	A	115	ASN	0	-0.049	-0.022	16.707	-0.432	-0.432	0.000	0.000	0.000	0.000
110	A	116	SER	0	0.047	0.025	15.097	-0.612	-0.612	0.000	0.000	0.000	0.000
111	A	117	SER	0	-0.026	-0.003	12.758	1.182	1.182	0.000	0.000	0.000	0.000
112	A	118	VAL	0	0.052	0.023	11.064	-1.105	-1.105	0.000	0.000	0.000	0.000
113	A	119	GLY	0	-0.008	0.002	12.314	0.939	0.939	0.000	0.000	0.000	0.000
114	A	120	ASP	-1	-0.716	-0.852	9.573	23.695	23.695	0.000	0.000	0.000	0.000
115	A	121	GLY	0	0.018	0.009	12.929	-1.090	-1.090	0.000	0.000	0.000	0.000
116	A	122	GLU	-1	-1.022	-1.007	10.733	23.117	23.117	0.000	0.000	0.000	0.000
117	A	123	GLY	0	-0.053	-0.022	13.929	-0.708	-0.708	0.000	0.000	0.000	0.000
118	A	124	LEU	0	-0.085	-0.040	8.746	-0.271	-0.271	0.000	0.000	0.000	0.000
119	A	125	VAL	0	0.007	-0.004	11.047	0.346	0.346	0.000	0.000	0.000	0.000
120	A	126	HIS	1	0.811	0.881	6.613	-26.767	-26.767	0.000	0.000	0.000	0.000
121	A	127	GLU	-1	-0.932	-0.963	9.236	18.198	18.198	0.000	0.000	0.000	0.000
122	A	128	ILE	0	-0.044	-0.015	8.639	2.233	2.233	0.000	0.000	0.000	0.000
123	A	129	ALA	0	-0.031	-0.014	10.610	-1.385	-1.385	0.000	0.000	0.000	0.000
124	A	130	GLY	0	0.042	0.018	12.364	-0.508	-0.508	0.000	0.000	0.000	0.000
125	A	131	THR	0	-0.049	-0.025	16.127	0.251	0.251	0.000	0.000	0.000	0.000
126	A	132	GLU	-1	-0.897	-0.945	18.978	11.928	11.928	0.000	0.000	0.000	0.000
127	A	133	LYS	1	0.808	0.901	22.784	-10.199	-10.199	0.000	0.000	0.000	0.000
128	A	134	THR	0	0.006	0.011	26.075	-0.136	-0.136	0.000	0.000	0.000	0.000
129	A	135	VAL	0	-0.038	-0.019	29.738	0.069	0.069	0.000	0.000	0.000	0.000
130	A	136	ASN	0	-0.041	-0.022	32.792	0.025	0.025	0.000	0.000	0.000	0.000
131	A	137	ILE	0	0.002	0.014	36.399	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	138	ILE	0	0.012	0.000	39.179	-0.200	-0.200	0.000	0.000	0.000	0.000
133	A	139	GLU	-1	-0.978	-0.988	42.548	6.389	6.389	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:GLU)