FMO DATABASE

FMODB ID: ZVYMN

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:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
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	-1652496.194527
FMO2-HF: Nuclear repulsion	1588254.204363
FMO2-HF: Total energy	-64241.990163
FMO2-MP2: Total energy	-64428.40522

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.
-2.445	1.764	0.042	-2	-2.249	0

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 : 0.040 / q_NPA : 0.016

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].
3	A	213	ARG	1	0.848	0.947	3.016	-1.483	2.185	0.045	-1.939	-1.774
4	A	214	ASN	0	-0.056	-0.030	5.286	1.214	1.317	-0.001	-0.004	-0.097
5	A	215	ILE	0	0.013	0.007	8.118	0.193	0.193	0.000	0.000	0.000
6	A	216	GLU	-1	-0.878	-0.915	11.266	-0.508	-0.508	0.000	0.000	0.000
7	A	217	HIS	0	0.049	0.022	12.377	0.147	0.147	0.000	0.000	0.000
8	A	218	ALA	0	0.020	0.006	17.096	0.036	0.036	0.000	0.000	0.000
9	A	219	VAL	0	-0.020	-0.004	20.857	0.000	0.000	0.000	0.000	0.000
10	A	220	ILE	0	0.029	0.023	23.973	0.016	0.016	0.000	0.000	0.000
11	A	221	GLN	0	-0.035	-0.022	27.270	0.001	0.001	0.000	0.000	0.000
12	A	222	VAL	0	0.025	0.012	30.205	0.013	0.013	0.000	0.000	0.000
13	A	223	ARG	1	0.789	0.876	32.518	0.137	0.137	0.000	0.000	0.000
14	A	224	GLU	-1	-0.757	-0.882	33.288	-0.197	-0.197	0.000	0.000	0.000
15	A	225	GLU	-1	-0.791	-0.883	35.086	-0.143	-0.143	0.000	0.000	0.000
16	A	226	ASN	0	-0.065	-0.040	35.773	0.011	0.011	0.000	0.000	0.000
17	A	227	LYS	1	0.836	0.920	29.790	0.217	0.217	0.000	0.000	0.000
18	A	228	PHE	0	0.078	0.045	31.496	-0.006	-0.006	0.000	0.000	0.000
19	A	229	SER	0	-0.010	-0.032	32.860	0.005	0.005	0.000	0.000	0.000
20	A	230	LEU	0	0.010	0.014	28.628	0.001	0.001	0.000	0.000	0.000
21	A	231	LEU	0	0.005	0.000	26.468	-0.010	-0.010	0.000	0.000	0.000
22	A	232	LYS	1	0.929	0.983	28.563	0.120	0.120	0.000	0.000	0.000
23	A	233	ASP	-1	-0.892	-0.936	30.366	-0.144	-0.144	0.000	0.000	0.000
24	A	234	VAL	0	-0.021	-0.010	24.122	-0.003	-0.003	0.000	0.000	0.000
25	A	235	LEU	0	-0.005	-0.001	24.520	-0.008	-0.008	0.000	0.000	0.000
26	A	236	MET	0	-0.050	-0.009	26.368	0.011	0.011	0.000	0.000	0.000
27	A	237	THR	0	-0.061	-0.046	25.448	0.013	0.013	0.000	0.000	0.000
28	A	238	GLU	-1	-0.871	-0.948	20.665	-0.309	-0.309	0.000	0.000	0.000
29	A	239	ASN	0	-0.049	0.007	22.298	0.008	0.008	0.000	0.000	0.000
30	A	240	PRO	0	0.010	0.009	20.111	0.010	0.010	0.000	0.000	0.000
31	A	241	ASP	-1	-0.819	-0.883	17.908	-0.142	-0.142	0.000	0.000	0.000
32	A	242	SER	0	0.016	0.009	17.331	-0.002	-0.002	0.000	0.000	0.000
33	A	243	CYS	0	-0.065	-0.044	18.583	-0.039	-0.039	0.000	0.000	0.000
34	A	244	ILE	0	-0.005	0.019	17.705	0.025	0.025	0.000	0.000	0.000
35	A	245	ILE	0	0.008	-0.009	20.660	-0.036	-0.036	0.000	0.000	0.000
36	A	246	PHE	0	0.016	0.000	17.887	0.017	0.017	0.000	0.000	0.000
37	A	247	CYS	0	-0.011	-0.008	23.414	0.003	0.003	0.000	0.000	0.000
38	A	248	ARG	1	0.945	0.960	26.265	0.197	0.197	0.000	0.000	0.000
39	A	249	THR	0	-0.059	-0.052	28.118	0.003	0.003	0.000	0.000	0.000
40	A	250	LYS	1	0.997	0.993	30.704	0.120	0.120	0.000	0.000	0.000
41	A	251	GLU	-1	-0.867	-0.935	31.822	-0.137	-0.137	0.000	0.000	0.000
42	A	252	HIS	0	-0.042	-0.024	30.946	0.014	0.014	0.000	0.000	0.000
43	A	253	VAL	0	0.023	0.018	28.034	0.002	0.002	0.000	0.000	0.000
44	A	254	ASN	0	-0.038	-0.023	30.709	0.007	0.007	0.000	0.000	0.000
45	A	255	GLN	0	-0.020	-0.008	34.013	0.003	0.003	0.000	0.000	0.000
46	A	256	LEU	0	0.011	0.004	28.737	0.002	0.002	0.000	0.000	0.000
47	A	257	THR	0	-0.022	-0.044	31.076	0.000	0.000	0.000	0.000	0.000
48	A	258	ASP	-1	-0.838	-0.917	32.556	-0.097	-0.097	0.000	0.000	0.000
49	A	259	GLU	-1	-0.873	-0.921	34.899	-0.128	-0.128	0.000	0.000	0.000
50	A	260	LEU	0	-0.069	-0.042	29.402	0.002	0.002	0.000	0.000	0.000
51	A	261	ASP	-1	-0.860	-0.941	33.685	-0.092	-0.092	0.000	0.000	0.000
52	A	262	ASP	-1	-0.965	-0.976	35.660	-0.074	-0.074	0.000	0.000	0.000
53	A	263	LEU	0	-0.145	-0.079	36.080	0.004	0.004	0.000	0.000	0.000
54	A	264	GLY	0	-0.039	-0.004	36.073	0.003	0.003	0.000	0.000	0.000
55	A	265	TYR	0	-0.069	-0.034	29.946	0.001	0.001	0.000	0.000	0.000
56	A	266	PRO	0	-0.010	-0.006	29.442	0.000	0.000	0.000	0.000	0.000
57	A	267	CYS	0	-0.079	-0.039	28.079	-0.013	-0.013	0.000	0.000	0.000
58	A	268	ASP	-1	-0.706	-0.840	27.758	-0.090	-0.090	0.000	0.000	0.000
59	A	269	LYS	1	0.807	0.911	27.485	0.093	0.093	0.000	0.000	0.000
60	A	270	ILE	0	0.020	0.004	23.642	0.007	0.007	0.000	0.000	0.000
61	A	271	HIS	0	-0.008	-0.028	26.715	-0.022	-0.022	0.000	0.000	0.000
62	A	272	GLY	0	-0.008	-0.019	28.461	0.010	0.010	0.000	0.000	0.000
63	A	273	GLY	0	-0.083	-0.026	30.029	0.007	0.007	0.000	0.000	0.000
64	A	274	MET	0	0.023	0.042	29.913	0.003	0.003	0.000	0.000	0.000
65	A	275	ILE	0	0.030	0.022	31.496	-0.008	-0.008	0.000	0.000	0.000
66	A	276	GLN	0	-0.035	-0.043	28.901	0.000	0.000	0.000	0.000	0.000
67	A	277	GLU	-1	-0.906	-0.954	28.430	-0.049	-0.049	0.000	0.000	0.000
68	A	278	ASP	-1	-0.806	-0.894	29.733	-0.070	-0.070	0.000	0.000	0.000
69	A	279	ARG	1	0.818	0.902	26.120	0.127	0.127	0.000	0.000	0.000
70	A	280	PHE	0	-0.055	-0.021	23.153	-0.008	-0.008	0.000	0.000	0.000
71	A	281	ASP	-1	-0.830	-0.927	25.030	-0.036	-0.036	0.000	0.000	0.000
72	A	282	VAL	0	0.025	0.020	26.020	0.000	0.000	0.000	0.000	0.000
73	A	283	MET	0	-0.043	-0.018	20.004	-0.011	-0.011	0.000	0.000	0.000
74	A	284	ASN	0	-0.055	-0.037	21.856	0.002	0.002	0.000	0.000	0.000
75	A	285	GLU	-1	-0.896	-0.939	23.402	-0.046	-0.046	0.000	0.000	0.000
76	A	286	PHE	0	-0.047	-0.014	18.999	-0.004	-0.004	0.000	0.000	0.000
77	A	287	LYS	1	0.795	0.876	17.023	0.069	0.069	0.000	0.000	0.000
78	A	288	ARG	1	0.748	0.847	20.134	0.039	0.039	0.000	0.000	0.000
79	A	289	GLY	0	-0.023	-0.001	22.407	0.014	0.014	0.000	0.000	0.000
80	A	290	GLU	-1	-0.838	-0.888	23.228	-0.017	-0.017	0.000	0.000	0.000
81	A	291	TYR	0	-0.021	-0.016	24.699	-0.009	-0.009	0.000	0.000	0.000
82	A	292	ARG	1	0.830	0.894	23.498	0.114	0.114	0.000	0.000	0.000
83	A	293	TYR	0	-0.015	-0.019	22.930	-0.021	-0.021	0.000	0.000	0.000
84	A	294	LEU	0	0.032	0.042	21.158	0.012	0.012	0.000	0.000	0.000
85	A	295	VAL	0	0.012	0.012	23.733	-0.031	-0.031	0.000	0.000	0.000
86	A	296	ALA	0	0.034	-0.003	23.046	0.015	0.015	0.000	0.000	0.000
87	A	297	THR	0	0.011	0.024	24.854	-0.011	-0.011	0.000	0.000	0.000
88	A	298	ASP	-1	-0.738	-0.870	21.359	-0.364	-0.364	0.000	0.000	0.000
89	A	299	VAL	0	-0.120	-0.051	21.390	-0.014	-0.014	0.000	0.000	0.000
90	A	300	ALA	0	0.038	0.024	21.478	0.008	0.008	0.000	0.000	0.000
91	A	301	ALA	0	0.021	0.012	17.205	-0.006	-0.006	0.000	0.000	0.000
92	A	302	ARG	1	0.910	0.953	16.940	0.229	0.229	0.000	0.000	0.000
93	A	303	GLY	0	-0.021	-0.001	17.153	0.033	0.033	0.000	0.000	0.000
94	A	304	ILE	0	-0.047	-0.006	14.055	0.029	0.029	0.000	0.000	0.000
95	A	305	ASP	-1	-0.847	-0.947	13.362	-0.109	-0.109	0.000	0.000	0.000
96	A	306	ILE	0	-0.023	0.018	13.769	0.054	0.054	0.000	0.000	0.000
97	A	307	GLU	-1	-0.902	-0.971	9.608	0.000	0.000	0.000	0.000	0.000
98	A	308	ASN	0	0.001	0.008	10.672	-0.207	-0.207	0.000	0.000	0.000
99	A	309	ILE	0	0.029	0.031	12.663	0.065	0.065	0.000	0.000	0.000
100	A	310	SER	0	-0.035	-0.035	13.772	-0.137	-0.137	0.000	0.000	0.000
101	A	311	LEU	0	0.008	0.000	15.097	-0.070	-0.070	0.000	0.000	0.000
102	A	312	VAL	0	0.011	0.016	15.100	0.030	0.030	0.000	0.000	0.000
103	A	313	ILE	0	0.025	0.008	18.039	-0.017	-0.017	0.000	0.000	0.000
104	A	314	ASN	0	-0.031	-0.022	18.925	0.028	0.028	0.000	0.000	0.000
105	A	315	TYR	0	0.089	0.033	22.657	0.008	0.008	0.000	0.000	0.000
106	A	316	ASP	-1	-0.771	-0.864	25.852	-0.208	-0.208	0.000	0.000	0.000
107	A	317	LEU	0	0.000	0.000	23.082	-0.027	-0.027	0.000	0.000	0.000
108	A	318	PRO	0	-0.035	-0.010	20.584	0.020	0.020	0.000	0.000	0.000
109	A	319	LEU	0	-0.016	-0.013	23.800	-0.004	-0.004	0.000	0.000	0.000
110	A	320	GLU	-1	-0.874	-0.930	23.300	-0.306	-0.306	0.000	0.000	0.000
111	A	321	LYS	1	0.840	0.917	20.712	0.392	0.392	0.000	0.000	0.000
112	A	322	GLU	-1	-0.896	-0.948	18.088	-0.509	-0.509	0.000	0.000	0.000
113	A	323	SER	0	-0.034	-0.044	17.308	-0.070	-0.070	0.000	0.000	0.000
114	A	324	TYR	0	-0.022	-0.018	15.709	0.020	0.020	0.000	0.000	0.000
115	A	325	VAL	0	0.000	-0.004	11.928	-0.069	-0.069	0.000	0.000	0.000
116	A	326	HIS	0	-0.072	-0.031	13.150	-0.035	-0.035	0.000	0.000	0.000
117	A	327	ARG	1	0.810	0.859	14.711	0.389	0.389	0.000	0.000	0.000
118	A	328	THR	0	0.001	0.016	12.124	-0.045	-0.045	0.000	0.000	0.000
119	A	329	GLY	0	-0.021	-0.002	10.516	-0.201	-0.201	0.000	0.000	0.000
120	A	330	ARG	1	0.815	0.897	8.872	0.141	0.141	0.000	0.000	0.000
121	A	331	THR	0	0.056	0.037	10.543	0.103	0.103	0.000	0.000	0.000
122	A	332	GLY	0	0.063	0.033	8.412	-0.343	-0.343	0.000	0.000	0.000
123	A	333	ARG	1	0.852	0.908	4.783	0.438	0.509	-0.001	-0.005	-0.065
124	A	334	ALA	0	0.029	0.004	3.839	0.297	0.565	0.000	-0.049	-0.218
125	A	335	GLY	0	0.015	0.015	4.652	0.249	0.348	-0.001	-0.003	-0.095
126	A	336	ASN	0	-0.015	0.011	6.528	-0.025	-0.025	0.000	0.000	0.000
127	A	337	LYS	1	0.860	0.914	8.301	-0.020	-0.020	0.000	0.000	0.000
128	A	338	GLY	0	0.038	0.012	10.702	0.083	0.083	0.000	0.000	0.000
129	A	339	LYS	1	0.799	0.913	12.160	0.321	0.321	0.000	0.000	0.000
130	A	340	ALA	0	0.005	0.006	15.241	0.019	0.019	0.000	0.000	0.000
131	A	341	ILE	0	0.030	0.020	17.097	0.000	0.000	0.000	0.000	0.000
132	A	342	SER	0	0.006	0.000	20.548	0.007	0.007	0.000	0.000	0.000
133	A	343	PHE	0	-0.005	0.006	22.899	0.012	0.012	0.000	0.000	0.000
134	A	344	VAL	0	-0.011	-0.007	25.785	-0.006	-0.006	0.000	0.000	0.000
135	A	345	THR	0	-0.005	-0.023	28.451	0.020	0.020	0.000	0.000	0.000
136	A	346	ALA	0	-0.051	-0.048	31.875	-0.009	-0.009	0.000	0.000	0.000
137	A	347	PHE	0	-0.023	-0.022	34.334	0.002	0.002	0.000	0.000	0.000
138	A	348	GLU	-1	-0.800	-0.865	28.941	-0.256	-0.256	0.000	0.000	0.000
139	A	349	LYS	1	0.938	0.966	28.893	0.218	0.218	0.000	0.000	0.000
140	A	350	ARG	1	0.961	0.974	28.731	0.193	0.193	0.000	0.000	0.000
141	A	351	PHE	0	0.068	0.043	26.663	-0.006	-0.006	0.000	0.000	0.000
142	A	352	LEU	0	0.002	0.010	23.071	-0.024	-0.024	0.000	0.000	0.000
143	A	353	ALA	0	0.012	0.005	23.776	-0.034	-0.034	0.000	0.000	0.000
144	A	354	ASP	-1	-0.859	-0.921	24.169	-0.368	-0.368	0.000	0.000	0.000
145	A	355	ILE	0	-0.014	-0.013	19.098	-0.039	-0.039	0.000	0.000	0.000
146	A	356	GLU	-1	-0.799	-0.899	19.535	-0.505	-0.505	0.000	0.000	0.000
147	A	357	GLU	-1	-0.948	-0.969	19.615	-0.445	-0.445	0.000	0.000	0.000
148	A	358	TYR	0	-0.038	-0.026	16.476	-0.058	-0.058	0.000	0.000	0.000
149	A	359	ILE	0	-0.066	-0.030	14.932	-0.073	-0.073	0.000	0.000	0.000
150	A	360	GLY	0	-0.022	0.000	14.774	-0.132	-0.132	0.000	0.000	0.000
151	A	361	PHE	0	-0.080	-0.039	13.573	0.002	0.002	0.000	0.000	0.000
152	A	362	GLU	-1	-0.930	-0.959	18.435	-0.379	-0.379	0.000	0.000	0.000
153	A	363	ILE	0	-0.040	-0.017	18.476	-0.041	-0.041	0.000	0.000	0.000
154	A	364	GLN	0	0.008	0.009	20.678	0.030	0.030	0.000	0.000	0.000
155	A	365	LYS	1	0.796	0.886	22.682	0.388	0.388	0.000	0.000	0.000
156	A	366	ILE	0	0.018	0.003	22.932	0.011	0.011	0.000	0.000	0.000
157	A	367	GLU	-1	-0.954	-0.983	26.522	-0.186	-0.186	0.000	0.000	0.000
158	A	368	ALA	0	0.006	0.010	27.365	-0.001	-0.001	0.000	0.000	0.000

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