FMO DATABASE

FMODB ID: R8538

Calculation Name: 2HJV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2HJV

Chain ID: A

ChEMBL ID:

UniProt ID: P42305

Base Structure: X-ray

Registration Date: 2023-09-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	158
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1657985.050269
FMO2-HF: Nuclear repulsion	1593742.7544
FMO2-HF: Total energy	-64242.295869
FMO2-MP2: Total energy	-64428.748758

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:211:THR)

Summations of interaction energy for fragment #1(A:211:THR)

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.
-0.579	2.528	0.001	-1.26	-1.848	0.004

Interaction energy analysis for fragmet #1(A:211:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.037 / q_NPA : 0.018

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	213	ARG	1	0.836	0.925	3.563	1.923	4.173	-0.003	-1.061	-1.186	0.003
4	A	214	ASN	0	-0.049	-0.018	5.201	1.164	1.286	-0.001	-0.005	-0.116	0.000
5	A	215	ILE	0	0.001	-0.005	7.790	0.245	0.245	0.000	0.000	0.000	0.000
6	A	216	GLU	-1	-0.854	-0.909	10.847	-0.418	-0.418	0.000	0.000	0.000	0.000
7	A	217	HIS	0	0.043	0.023	11.995	0.133	0.133	0.000	0.000	0.000	0.000
8	A	218	ALA	0	0.022	0.002	16.654	0.032	0.032	0.000	0.000	0.000	0.000
9	A	219	VAL	0	-0.018	-0.011	20.425	-0.001	-0.001	0.000	0.000	0.000	0.000
10	A	220	ILE	0	0.011	0.009	23.671	0.017	0.017	0.000	0.000	0.000	0.000
11	A	221	GLN	0	0.001	-0.002	26.885	0.001	0.001	0.000	0.000	0.000	0.000
12	A	222	VAL	0	0.004	0.006	30.099	0.013	0.013	0.000	0.000	0.000	0.000
13	A	223	ARG	1	0.806	0.879	32.369	0.120	0.120	0.000	0.000	0.000	0.000
14	A	224	GLU	-1	-0.765	-0.880	33.604	-0.172	-0.172	0.000	0.000	0.000	0.000
15	A	225	GLU	-1	-0.800	-0.890	34.854	-0.125	-0.125	0.000	0.000	0.000	0.000
16	A	226	ASN	0	-0.056	-0.031	35.138	0.011	0.011	0.000	0.000	0.000	0.000
17	A	227	LYS	1	0.800	0.902	29.828	0.193	0.193	0.000	0.000	0.000	0.000
18	A	228	PHE	0	0.072	0.041	30.874	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	229	SER	0	-0.040	-0.038	32.306	0.007	0.007	0.000	0.000	0.000	0.000
20	A	230	LEU	0	0.018	0.006	27.840	0.001	0.001	0.000	0.000	0.000	0.000
21	A	231	LEU	0	0.015	0.010	25.953	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	232	LYS	1	0.881	0.954	27.936	0.101	0.101	0.000	0.000	0.000	0.000
23	A	233	ASP	-1	-0.832	-0.906	29.651	-0.106	-0.106	0.000	0.000	0.000	0.000
24	A	234	VAL	0	-0.008	0.000	23.858	0.001	0.001	0.000	0.000	0.000	0.000
25	A	235	LEU	0	-0.004	-0.006	23.823	0.000	0.000	0.000	0.000	0.000	0.000
26	A	236	MET	0	-0.060	-0.021	26.033	0.015	0.015	0.000	0.000	0.000	0.000
27	A	237	THR	0	-0.064	-0.040	25.477	0.014	0.014	0.000	0.000	0.000	0.000
28	A	238	GLU	-1	-0.846	-0.939	20.582	-0.225	-0.225	0.000	0.000	0.000	0.000
29	A	239	ASN	0	-0.034	0.007	21.858	0.009	0.009	0.000	0.000	0.000	0.000
30	A	240	PRO	0	0.027	0.026	19.817	0.017	0.017	0.000	0.000	0.000	0.000
31	A	241	ASP	-1	-0.832	-0.893	17.569	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	242	SER	0	0.003	0.006	16.775	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	243	CYS	0	-0.061	-0.046	18.078	-0.033	-0.033	0.000	0.000	0.000	0.000
34	A	244	ILE	0	-0.002	0.014	17.411	0.018	0.018	0.000	0.000	0.000	0.000
35	A	245	ILE	0	0.025	0.006	20.297	-0.036	-0.036	0.000	0.000	0.000	0.000
36	A	246	PHE	0	0.006	0.004	17.893	0.014	0.014	0.000	0.000	0.000	0.000
37	A	247	CYS	0	0.016	0.001	23.291	0.000	0.000	0.000	0.000	0.000	0.000
38	A	248	ARG	1	0.875	0.932	26.005	0.175	0.175	0.000	0.000	0.000	0.000
39	A	249	THR	0	-0.067	-0.070	28.057	0.001	0.001	0.000	0.000	0.000	0.000
40	A	250	LYS	1	0.996	0.995	30.439	0.109	0.109	0.000	0.000	0.000	0.000
41	A	251	GLU	-1	-0.860	-0.916	31.730	-0.122	-0.122	0.000	0.000	0.000	0.000
42	A	252	HIS	0	0.011	0.000	30.840	0.012	0.012	0.000	0.000	0.000	0.000
43	A	253	VAL	0	0.019	0.017	27.760	0.003	0.003	0.000	0.000	0.000	0.000
44	A	254	ASN	0	-0.024	-0.002	30.479	0.009	0.009	0.000	0.000	0.000	0.000
45	A	255	GLN	0	-0.008	-0.014	33.810	0.003	0.003	0.000	0.000	0.000	0.000
46	A	256	LEU	0	0.002	0.010	28.486	0.003	0.003	0.000	0.000	0.000	0.000
47	A	257	THR	0	-0.007	-0.035	30.459	0.000	0.000	0.000	0.000	0.000	0.000
48	A	258	ASP	-1	-0.819	-0.890	32.101	-0.074	-0.074	0.000	0.000	0.000	0.000
49	A	259	GLU	-1	-0.875	-0.935	34.429	-0.106	-0.106	0.000	0.000	0.000	0.000
50	A	260	LEU	0	-0.063	-0.033	28.986	0.001	0.001	0.000	0.000	0.000	0.000
51	A	261	ASP	-1	-0.876	-0.944	33.253	-0.059	-0.059	0.000	0.000	0.000	0.000
52	A	262	ASP	-1	-0.952	-0.970	35.293	-0.051	-0.051	0.000	0.000	0.000	0.000
53	A	263	LEU	0	-0.136	-0.072	35.394	0.002	0.002	0.000	0.000	0.000	0.000
54	A	264	GLY	0	-0.030	-0.002	35.428	0.003	0.003	0.000	0.000	0.000	0.000
55	A	265	TYR	0	-0.043	-0.026	29.568	0.003	0.003	0.000	0.000	0.000	0.000
56	A	266	PRO	0	-0.010	-0.012	28.544	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	267	CYS	0	-0.077	-0.037	27.371	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	268	ASP	-1	-0.721	-0.843	27.405	-0.056	-0.056	0.000	0.000	0.000	0.000
59	A	269	LYS	1	0.758	0.868	27.395	0.068	0.068	0.000	0.000	0.000	0.000
60	A	270	ILE	0	0.001	0.000	23.606	0.005	0.005	0.000	0.000	0.000	0.000
61	A	271	HIS	0	-0.005	-0.025	26.502	-0.025	-0.025	0.000	0.000	0.000	0.000
62	A	272	GLY	0	-0.025	-0.027	28.434	0.009	0.009	0.000	0.000	0.000	0.000
63	A	273	GLY	0	-0.079	-0.032	29.956	0.005	0.005	0.000	0.000	0.000	0.000
64	A	274	MET	0	0.022	0.033	30.088	0.002	0.002	0.000	0.000	0.000	0.000
65	A	275	ILE	0	-0.008	0.005	31.189	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	276	GLN	0	-0.045	-0.042	28.671	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	277	GLU	-1	-0.891	-0.945	28.090	-0.033	-0.033	0.000	0.000	0.000	0.000
68	A	278	ASP	-1	-0.784	-0.892	29.185	-0.053	-0.053	0.000	0.000	0.000	0.000
69	A	279	ARG	1	0.845	0.914	25.855	0.112	0.112	0.000	0.000	0.000	0.000
70	A	280	PHE	0	-0.039	-0.005	23.246	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	281	ASP	-1	-0.805	-0.908	24.610	0.000	0.000	0.000	0.000	0.000	0.000
72	A	282	VAL	0	0.044	0.039	26.036	0.005	0.005	0.000	0.000	0.000	0.000
73	A	283	MET	0	-0.042	-0.006	19.827	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	284	ASN	0	-0.076	-0.060	21.673	0.012	0.012	0.000	0.000	0.000	0.000
75	A	285	GLU	-1	-0.867	-0.928	23.217	0.005	0.005	0.000	0.000	0.000	0.000
76	A	286	PHE	0	-0.030	-0.011	18.378	0.003	0.003	0.000	0.000	0.000	0.000
77	A	287	LYS	1	0.771	0.859	16.380	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	288	ARG	1	0.703	0.820	20.080	0.004	0.004	0.000	0.000	0.000	0.000
79	A	289	GLY	0	-0.019	0.003	22.205	0.013	0.013	0.000	0.000	0.000	0.000
80	A	290	GLU	-1	-0.850	-0.896	22.809	0.030	0.030	0.000	0.000	0.000	0.000
81	A	291	TYR	0	-0.042	-0.031	24.390	-0.011	-0.011	0.000	0.000	0.000	0.000
82	A	292	ARG	1	0.824	0.901	23.174	0.047	0.047	0.000	0.000	0.000	0.000
83	A	293	TYR	0	-0.009	-0.021	22.350	-0.014	-0.014	0.000	0.000	0.000	0.000
84	A	294	LEU	0	0.014	0.025	20.954	0.008	0.008	0.000	0.000	0.000	0.000
85	A	295	VAL	0	0.025	0.020	23.375	-0.031	-0.031	0.000	0.000	0.000	0.000
86	A	296	ALA	0	0.033	0.004	22.824	0.011	0.011	0.000	0.000	0.000	0.000
87	A	297	THR	0	0.011	0.015	24.813	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	298	ASP	-1	-0.760	-0.877	20.915	-0.337	-0.337	0.000	0.000	0.000	0.000
89	A	299	VAL	0	-0.123	-0.062	21.199	-0.013	-0.013	0.000	0.000	0.000	0.000
90	A	300	ALA	0	0.051	0.032	21.476	0.012	0.012	0.000	0.000	0.000	0.000
91	A	301	ALA	0	0.009	0.012	17.151	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	302	ARG	1	0.906	0.942	16.839	0.226	0.226	0.000	0.000	0.000	0.000
93	A	303	GLY	0	0.014	0.013	16.915	0.036	0.036	0.000	0.000	0.000	0.000
94	A	304	ILE	0	-0.068	-0.014	13.706	0.035	0.035	0.000	0.000	0.000	0.000
95	A	305	ASP	-1	-0.834	-0.928	13.167	-0.034	-0.034	0.000	0.000	0.000	0.000
96	A	306	ILE	0	0.005	0.021	14.308	0.073	0.073	0.000	0.000	0.000	0.000
97	A	307	GLU	-1	-0.901	-0.960	9.428	0.424	0.424	0.000	0.000	0.000	0.000
98	A	308	ASN	0	0.004	-0.015	10.607	-0.188	-0.188	0.000	0.000	0.000	0.000
99	A	309	ILE	0	0.025	0.027	12.045	0.042	0.042	0.000	0.000	0.000	0.000
100	A	310	SER	0	-0.025	-0.031	13.590	-0.109	-0.109	0.000	0.000	0.000	0.000
101	A	311	LEU	0	0.000	-0.003	14.744	-0.061	-0.061	0.000	0.000	0.000	0.000
102	A	312	VAL	0	0.023	0.018	15.003	0.026	0.026	0.000	0.000	0.000	0.000
103	A	313	ILE	0	0.012	0.000	17.710	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	314	ASN	0	-0.010	-0.011	19.162	0.026	0.026	0.000	0.000	0.000	0.000
105	A	315	TYR	0	0.092	0.036	22.714	0.007	0.007	0.000	0.000	0.000	0.000
106	A	316	ASP	-1	-0.795	-0.887	26.005	-0.183	-0.183	0.000	0.000	0.000	0.000
107	A	317	LEU	0	0.012	0.013	23.084	-0.024	-0.024	0.000	0.000	0.000	0.000
108	A	318	PRO	0	-0.052	-0.010	20.593	0.021	0.021	0.000	0.000	0.000	0.000
109	A	319	LEU	0	-0.022	-0.022	23.838	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	320	GLU	-1	-0.865	-0.920	22.811	-0.309	-0.309	0.000	0.000	0.000	0.000
111	A	321	LYS	1	0.812	0.896	20.811	0.388	0.388	0.000	0.000	0.000	0.000
112	A	322	GLU	-1	-0.876	-0.948	17.807	-0.514	-0.514	0.000	0.000	0.000	0.000
113	A	323	SER	0	-0.051	-0.065	16.958	-0.073	-0.073	0.000	0.000	0.000	0.000
114	A	324	TYR	0	-0.024	-0.012	15.838	0.025	0.025	0.000	0.000	0.000	0.000
115	A	325	VAL	0	0.019	0.009	11.429	-0.063	-0.063	0.000	0.000	0.000	0.000
116	A	326	HIS	0	-0.086	-0.033	12.861	-0.024	-0.024	0.000	0.000	0.000	0.000
117	A	327	ARG	1	0.823	0.865	14.711	0.366	0.366	0.000	0.000	0.000	0.000
118	A	328	THR	0	-0.007	0.009	12.150	-0.026	-0.026	0.000	0.000	0.000	0.000
119	A	329	GLY	0	0.015	0.018	10.873	-0.214	-0.214	0.000	0.000	0.000	0.000
120	A	330	ARG	1	0.780	0.898	9.458	-0.118	-0.118	0.000	0.000	0.000	0.000
121	A	331	THR	0	0.086	0.056	10.119	0.147	0.147	0.000	0.000	0.000	0.000
122	A	332	GLY	0	0.051	0.045	7.948	-0.386	-0.386	0.000	0.000	0.000	0.000
123	A	333	ARG	1	0.852	0.898	4.178	0.071	0.177	-0.001	-0.011	-0.094	0.000
124	A	334	ALA	0	0.040	0.006	3.412	-0.018	0.504	0.007	-0.178	-0.351	0.001
125	A	335	GLY	0	0.022	0.025	4.744	-0.378	-0.271	-0.001	-0.005	-0.101	0.000
126	A	336	ASN	0	-0.009	0.005	6.613	-0.497	-0.497	0.000	0.000	0.000	0.000
127	A	337	LYS	1	0.806	0.887	8.047	-0.449	-0.449	0.000	0.000	0.000	0.000
128	A	338	GLY	0	0.041	0.021	10.727	0.075	0.075	0.000	0.000	0.000	0.000
129	A	339	LYS	1	0.772	0.894	12.037	0.212	0.212	0.000	0.000	0.000	0.000
130	A	340	ALA	0	0.014	0.009	14.761	0.014	0.014	0.000	0.000	0.000	0.000
131	A	341	ILE	0	0.020	0.026	16.662	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	342	SER	0	0.003	-0.003	20.452	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	343	PHE	0	0.009	0.013	22.830	0.009	0.009	0.000	0.000	0.000	0.000
134	A	344	VAL	0	-0.013	-0.003	25.779	-0.011	-0.011	0.000	0.000	0.000	0.000
135	A	345	THR	0	-0.012	-0.029	28.514	0.017	0.017	0.000	0.000	0.000	0.000
136	A	346	ALA	0	-0.040	-0.045	31.873	-0.010	-0.010	0.000	0.000	0.000	0.000
137	A	347	PHE	0	-0.009	-0.013	34.223	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	348	GLU	-1	-0.788	-0.864	28.625	-0.239	-0.239	0.000	0.000	0.000	0.000
139	A	349	LYS	1	0.910	0.957	28.773	0.204	0.204	0.000	0.000	0.000	0.000
140	A	350	ARG	1	0.940	0.974	28.815	0.191	0.191	0.000	0.000	0.000	0.000
141	A	351	PHE	0	0.080	0.043	26.267	-0.008	-0.008	0.000	0.000	0.000	0.000
142	A	352	LEU	0	0.009	0.019	23.075	-0.025	-0.025	0.000	0.000	0.000	0.000
143	A	353	ALA	0	0.015	0.008	23.705	-0.034	-0.034	0.000	0.000	0.000	0.000
144	A	354	ASP	-1	-0.858	-0.921	24.215	-0.365	-0.365	0.000	0.000	0.000	0.000
145	A	355	ILE	0	-0.008	-0.008	19.007	-0.041	-0.041	0.000	0.000	0.000	0.000
146	A	356	GLU	-1	-0.780	-0.889	19.373	-0.485	-0.485	0.000	0.000	0.000	0.000
147	A	357	GLU	-1	-0.933	-0.950	20.108	-0.454	-0.454	0.000	0.000	0.000	0.000
148	A	358	TYR	0	-0.033	-0.019	15.779	-0.073	-0.073	0.000	0.000	0.000	0.000
149	A	359	ILE	0	-0.066	-0.031	14.930	-0.084	-0.084	0.000	0.000	0.000	0.000
150	A	360	GLY	0	-0.023	0.004	15.130	-0.124	-0.124	0.000	0.000	0.000	0.000
151	A	361	PHE	0	-0.087	-0.051	13.639	0.008	0.008	0.000	0.000	0.000	0.000
152	A	362	GLU	-1	-0.887	-0.932	18.645	-0.355	-0.355	0.000	0.000	0.000	0.000
153	A	363	ILE	0	-0.027	-0.009	18.322	-0.037	-0.037	0.000	0.000	0.000	0.000
154	A	364	GLN	0	-0.012	-0.006	20.055	0.029	0.029	0.000	0.000	0.000	0.000
155	A	365	LYS	1	0.760	0.864	22.083	0.384	0.384	0.000	0.000	0.000	0.000
156	A	366	ILE	0	-0.016	-0.009	22.924	0.011	0.011	0.000	0.000	0.000	0.000
157	A	367	GLU	-1	-0.962	-0.985	26.454	-0.161	-0.161	0.000	0.000	0.000	0.000
158	A	368	ALA	0	0.001	0.006	27.397	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:211:THR)