FMO DATABASE

FMODB ID: 6Y6JZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1651453.736684
FMO2-HF: Nuclear repulsion	1587212.699508
FMO2-HF: Total energy	-64241.037176
FMO2-MP2: Total energy	-64427.497996

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.
0.272	2.577	0.012	-0.834	-1.483	0.002

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 : -0.033 / q_NPA : -0.031

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	0.848	0.948	3.669	0.828	2.677	0.012	-0.763	-1.099	0.002
4	A	214	ASN	0	-0.059	-0.039	5.912	-0.072	-0.072	0.000	0.000	0.000	0.000
5	A	215	ILE	0	0.002	0.004	8.793	-0.115	-0.115	0.000	0.000	0.000	0.000
6	A	216	GLU	-1	-0.893	-0.927	11.950	0.144	0.144	0.000	0.000	0.000	0.000
7	A	217	HIS	0	0.049	0.047	12.592	-0.053	-0.053	0.000	0.000	0.000	0.000
8	A	218	ALA	0	0.024	0.007	17.416	0.017	0.017	0.000	0.000	0.000	0.000
9	A	219	VAL	0	-0.015	0.001	21.216	-0.018	-0.018	0.000	0.000	0.000	0.000
10	A	220	ILE	0	0.029	0.023	24.155	0.008	0.008	0.000	0.000	0.000	0.000
11	A	221	GLN	0	-0.064	-0.038	27.488	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	222	VAL	0	0.025	0.013	30.368	0.002	0.002	0.000	0.000	0.000	0.000
13	A	223	ARG	1	0.825	0.907	32.724	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	224	GLU	-1	-0.790	-0.910	33.410	-0.028	-0.028	0.000	0.000	0.000	0.000
15	A	225	GLU	-1	-0.828	-0.918	35.278	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	226	ASN	0	-0.055	-0.030	35.820	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	227	LYS	1	0.870	0.946	29.976	0.032	0.032	0.000	0.000	0.000	0.000
18	A	228	PHE	0	0.090	0.054	31.791	0.001	0.001	0.000	0.000	0.000	0.000
19	A	229	SER	0	-0.013	-0.027	33.194	0.000	0.000	0.000	0.000	0.000	0.000
20	A	230	LEU	0	-0.001	0.008	28.790	0.002	0.002	0.000	0.000	0.000	0.000
21	A	231	LEU	0	0.002	0.001	26.840	0.002	0.002	0.000	0.000	0.000	0.000
22	A	232	LYS	1	0.935	0.977	29.133	0.020	0.020	0.000	0.000	0.000	0.000
23	A	233	ASP	-1	-0.885	-0.929	30.997	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	234	VAL	0	-0.032	-0.020	24.820	0.003	0.003	0.000	0.000	0.000	0.000
25	A	235	LEU	0	-0.012	-0.006	25.218	0.001	0.001	0.000	0.000	0.000	0.000
26	A	236	MET	0	-0.037	-0.003	26.890	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	237	THR	0	-0.064	-0.043	26.057	0.003	0.003	0.000	0.000	0.000	0.000
28	A	238	GLU	-1	-0.877	-0.945	21.055	0.034	0.034	0.000	0.000	0.000	0.000
29	A	239	ASN	0	-0.062	-0.012	22.796	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	240	PRO	0	-0.007	0.004	20.475	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	241	ASP	-1	-0.835	-0.917	18.091	-0.113	-0.113	0.000	0.000	0.000	0.000
32	A	242	SER	0	0.015	0.019	17.365	-0.016	-0.016	0.000	0.000	0.000	0.000
33	A	243	CYS	0	-0.032	-0.027	18.914	0.009	0.009	0.000	0.000	0.000	0.000
34	A	244	ILE	0	-0.012	0.021	17.972	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	245	ILE	0	0.016	-0.004	20.969	0.009	0.009	0.000	0.000	0.000	0.000
36	A	246	PHE	0	0.008	-0.006	18.156	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	247	CYS	0	-0.020	-0.008	23.627	0.014	0.014	0.000	0.000	0.000	0.000
38	A	248	ARG	1	0.938	0.957	26.406	0.042	0.042	0.000	0.000	0.000	0.000
39	A	249	THR	0	-0.014	-0.009	28.228	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	250	LYS	1	1.012	0.990	30.864	0.069	0.069	0.000	0.000	0.000	0.000
41	A	251	GLU	-1	-0.936	-0.977	31.977	-0.059	-0.059	0.000	0.000	0.000	0.000
42	A	252	HIS	0	-0.047	-0.021	31.186	0.005	0.005	0.000	0.000	0.000	0.000
43	A	253	VAL	0	0.025	0.015	28.214	0.001	0.001	0.000	0.000	0.000	0.000
44	A	254	ASN	0	0.007	0.009	30.936	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	255	GLN	0	0.059	0.041	34.256	0.001	0.001	0.000	0.000	0.000	0.000
46	A	256	LEU	0	0.022	0.013	28.860	0.002	0.002	0.000	0.000	0.000	0.000
47	A	257	THR	0	-0.021	-0.041	31.297	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	258	ASP	-1	-0.861	-0.914	32.869	-0.052	-0.052	0.000	0.000	0.000	0.000
49	A	259	GLU	-1	-0.957	-0.977	35.334	-0.034	-0.034	0.000	0.000	0.000	0.000
50	A	260	LEU	0	-0.089	-0.051	29.641	0.003	0.003	0.000	0.000	0.000	0.000
51	A	261	ASP	-1	-0.860	-0.937	34.052	-0.062	-0.062	0.000	0.000	0.000	0.000
52	A	262	ASP	-1	-0.967	-0.979	36.027	-0.039	-0.039	0.000	0.000	0.000	0.000
53	A	263	LEU	0	-0.147	-0.086	36.405	0.004	0.004	0.000	0.000	0.000	0.000
54	A	264	GLY	0	-0.038	-0.004	36.332	0.002	0.002	0.000	0.000	0.000	0.000
55	A	265	TYR	0	-0.066	-0.034	30.254	0.001	0.001	0.000	0.000	0.000	0.000
56	A	266	PRO	0	-0.022	-0.013	29.496	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	267	CYS	0	-0.071	-0.027	28.281	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	268	ASP	-1	-0.707	-0.849	27.761	-0.100	-0.100	0.000	0.000	0.000	0.000
59	A	269	LYS	1	0.834	0.909	27.781	0.074	0.074	0.000	0.000	0.000	0.000
60	A	270	ILE	0	0.023	0.001	23.675	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	271	HIS	0	0.002	-0.021	26.918	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	272	GLY	0	-0.017	-0.029	28.626	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	273	GLY	0	-0.105	-0.044	30.135	0.002	0.002	0.000	0.000	0.000	0.000
64	A	274	MET	0	0.017	0.046	29.455	0.005	0.005	0.000	0.000	0.000	0.000
65	A	275	ILE	0	0.031	0.014	31.530	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	276	GLN	0	-0.039	-0.047	28.845	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	277	GLU	-1	-0.908	-0.959	28.414	-0.114	-0.114	0.000	0.000	0.000	0.000
68	A	278	ASP	-1	-0.780	-0.878	29.753	-0.104	-0.104	0.000	0.000	0.000	0.000
69	A	279	ARG	1	0.812	0.911	26.029	0.129	0.129	0.000	0.000	0.000	0.000
70	A	280	PHE	0	-0.058	-0.026	22.913	-0.014	-0.014	0.000	0.000	0.000	0.000
71	A	281	ASP	-1	-0.853	-0.932	25.071	-0.147	-0.147	0.000	0.000	0.000	0.000
72	A	282	VAL	0	0.041	0.023	25.919	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	283	MET	0	-0.039	-0.017	20.219	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	284	ASN	0	-0.050	-0.040	21.932	-0.033	-0.033	0.000	0.000	0.000	0.000
75	A	285	GLU	-1	-0.875	-0.932	23.515	-0.125	-0.125	0.000	0.000	0.000	0.000
76	A	286	PHE	0	-0.041	-0.011	19.025	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	287	LYS	1	0.862	0.926	17.474	0.295	0.295	0.000	0.000	0.000	0.000
78	A	288	ARG	1	0.782	0.894	20.288	0.138	0.138	0.000	0.000	0.000	0.000
79	A	289	GLY	0	-0.019	0.000	22.545	0.008	0.008	0.000	0.000	0.000	0.000
80	A	290	GLU	-1	-0.872	-0.932	23.292	-0.113	-0.113	0.000	0.000	0.000	0.000
81	A	291	TYR	0	-0.021	-0.015	24.656	0.009	0.009	0.000	0.000	0.000	0.000
82	A	292	ARG	1	0.857	0.915	23.591	0.052	0.052	0.000	0.000	0.000	0.000
83	A	293	TYR	0	-0.008	-0.014	23.152	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	294	LEU	0	0.031	0.039	21.357	0.000	0.000	0.000	0.000	0.000	0.000
85	A	295	VAL	0	0.014	0.017	24.051	0.001	0.001	0.000	0.000	0.000	0.000
86	A	296	ALA	0	0.027	-0.010	23.290	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	297	THR	0	0.026	0.031	25.054	0.003	0.003	0.000	0.000	0.000	0.000
88	A	298	ASP	-1	-0.740	-0.881	21.396	-0.134	-0.134	0.000	0.000	0.000	0.000
89	A	299	VAL	0	-0.137	-0.054	21.470	-0.017	-0.017	0.000	0.000	0.000	0.000
90	A	300	ALA	0	0.037	0.021	21.633	-0.012	-0.012	0.000	0.000	0.000	0.000
91	A	301	ALA	0	0.023	0.012	17.263	-0.020	-0.020	0.000	0.000	0.000	0.000
92	A	302	ARG	1	0.920	0.955	17.017	0.132	0.132	0.000	0.000	0.000	0.000
93	A	303	GLY	0	-0.021	0.000	17.053	0.013	0.013	0.000	0.000	0.000	0.000
94	A	304	ILE	0	-0.061	-0.011	14.122	-0.020	-0.020	0.000	0.000	0.000	0.000
95	A	305	ASP	-1	-0.920	-0.984	12.837	-0.598	-0.598	0.000	0.000	0.000	0.000
96	A	306	ILE	0	-0.024	0.009	13.825	-0.032	-0.032	0.000	0.000	0.000	0.000
97	A	307	GLU	-1	-0.898	-0.961	10.229	-0.637	-0.637	0.000	0.000	0.000	0.000
98	A	308	ASN	0	0.037	0.026	10.799	-0.070	-0.070	0.000	0.000	0.000	0.000
99	A	309	ILE	0	-0.004	0.018	12.792	0.028	0.028	0.000	0.000	0.000	0.000
100	A	310	SER	0	-0.026	-0.031	14.183	0.005	0.005	0.000	0.000	0.000	0.000
101	A	311	LEU	0	-0.001	0.002	15.532	0.032	0.032	0.000	0.000	0.000	0.000
102	A	312	VAL	0	0.002	0.005	15.458	-0.021	-0.021	0.000	0.000	0.000	0.000
103	A	313	ILE	0	0.023	0.008	18.352	0.020	0.020	0.000	0.000	0.000	0.000
104	A	314	ASN	0	-0.045	-0.034	19.108	-0.025	-0.025	0.000	0.000	0.000	0.000
105	A	315	TYR	0	0.093	0.037	22.863	0.012	0.012	0.000	0.000	0.000	0.000
106	A	316	ASP	-1	-0.769	-0.874	26.038	-0.043	-0.043	0.000	0.000	0.000	0.000
107	A	317	LEU	0	0.001	-0.006	23.136	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	318	PRO	0	-0.066	-0.024	20.656	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	319	LEU	0	0.001	-0.013	23.843	0.007	0.007	0.000	0.000	0.000	0.000
110	A	320	GLU	-1	-0.934	-0.954	23.544	-0.079	-0.079	0.000	0.000	0.000	0.000
111	A	321	LYS	1	0.983	0.981	20.491	0.027	0.027	0.000	0.000	0.000	0.000
112	A	322	GLU	-1	-0.875	-0.946	17.945	-0.096	-0.096	0.000	0.000	0.000	0.000
113	A	323	SER	0	0.004	-0.009	17.230	-0.033	-0.033	0.000	0.000	0.000	0.000
114	A	324	TYR	0	-0.033	-0.045	15.599	-0.017	-0.017	0.000	0.000	0.000	0.000
115	A	325	VAL	0	0.015	0.011	11.916	-0.011	-0.011	0.000	0.000	0.000	0.000
116	A	326	HIS	0	-0.069	-0.032	13.179	-0.045	-0.045	0.000	0.000	0.000	0.000
117	A	327	ARG	1	0.806	0.870	14.794	0.073	0.073	0.000	0.000	0.000	0.000
118	A	328	THR	0	-0.003	0.015	12.194	0.002	0.002	0.000	0.000	0.000	0.000
119	A	329	GLY	0	-0.027	-0.010	10.615	-0.032	-0.032	0.000	0.000	0.000	0.000
120	A	330	ARG	1	0.795	0.880	7.880	0.608	0.608	0.000	0.000	0.000	0.000
121	A	331	THR	0	0.078	0.065	10.848	0.006	0.006	0.000	0.000	0.000	0.000
122	A	332	GLY	0	0.081	0.036	9.048	-0.045	-0.045	0.000	0.000	0.000	0.000
123	A	333	ARG	1	0.842	0.901	4.642	1.303	1.380	-0.001	-0.007	-0.069	0.000
124	A	334	ALA	0	0.026	0.004	3.502	-0.416	-0.150	0.002	-0.058	-0.210	0.000
125	A	335	GLY	0	0.010	0.012	4.449	0.066	0.179	-0.001	-0.006	-0.105	0.000
126	A	336	ASN	0	-0.009	0.015	6.498	0.176	0.176	0.000	0.000	0.000	0.000
127	A	337	LYS	1	0.884	0.933	8.811	-0.332	-0.332	0.000	0.000	0.000	0.000
128	A	338	GLY	0	0.045	0.011	11.365	-0.067	-0.067	0.000	0.000	0.000	0.000
129	A	339	LYS	1	0.819	0.925	12.814	-0.013	-0.013	0.000	0.000	0.000	0.000
130	A	340	ALA	0	0.006	0.004	15.590	-0.037	-0.037	0.000	0.000	0.000	0.000
131	A	341	ILE	0	0.033	0.021	17.372	0.020	0.020	0.000	0.000	0.000	0.000
132	A	342	SER	0	0.005	-0.002	20.700	-0.022	-0.022	0.000	0.000	0.000	0.000
133	A	343	PHE	0	-0.003	0.007	23.096	0.011	0.011	0.000	0.000	0.000	0.000
134	A	344	VAL	0	0.006	0.001	25.936	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	345	THR	0	0.027	0.023	28.588	0.006	0.006	0.000	0.000	0.000	0.000
136	A	346	ALA	0	-0.053	-0.047	31.967	0.003	0.003	0.000	0.000	0.000	0.000
137	A	347	PHE	0	-0.024	-0.025	34.413	0.003	0.003	0.000	0.000	0.000	0.000
138	A	348	GLU	-1	-0.856	-0.926	29.019	-0.024	-0.024	0.000	0.000	0.000	0.000
139	A	349	LYS	1	0.954	0.968	28.911	-0.019	-0.019	0.000	0.000	0.000	0.000
140	A	350	ARG	1	0.962	0.973	28.708	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	351	PHE	0	0.075	0.057	26.654	0.002	0.002	0.000	0.000	0.000	0.000
142	A	352	LEU	0	-0.009	0.001	23.140	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	353	ALA	0	0.017	0.008	23.742	0.003	0.003	0.000	0.000	0.000	0.000
144	A	354	ASP	-1	-0.911	-0.952	23.979	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	355	ILE	0	-0.054	-0.034	19.047	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	356	GLU	-1	-0.849	-0.931	19.373	0.047	0.047	0.000	0.000	0.000	0.000
147	A	357	GLU	-1	-0.974	-0.978	19.401	0.044	0.044	0.000	0.000	0.000	0.000
148	A	358	TYR	0	-0.081	-0.044	16.328	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	359	ILE	0	-0.078	-0.038	14.836	-0.016	-0.016	0.000	0.000	0.000	0.000
150	A	360	GLY	0	-0.025	-0.001	14.554	0.023	0.023	0.000	0.000	0.000	0.000
151	A	361	PHE	0	-0.071	-0.039	13.270	0.035	0.035	0.000	0.000	0.000	0.000
152	A	362	GLU	-1	-0.935	-0.961	18.236	0.072	0.072	0.000	0.000	0.000	0.000
153	A	363	ILE	0	-0.051	-0.021	18.668	0.016	0.016	0.000	0.000	0.000	0.000
154	A	364	GLN	0	-0.007	-0.001	20.916	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	365	LYS	1	0.903	0.956	23.056	-0.054	-0.054	0.000	0.000	0.000	0.000
156	A	366	ILE	0	0.017	0.006	23.767	0.007	0.007	0.000	0.000	0.000	0.000
157	A	367	GLU	-1	-0.962	-0.990	27.180	0.034	0.034	0.000	0.000	0.000	0.000
158	A	368	ALA	0	0.003	0.007	28.048	0.002	0.002	0.000	0.000	0.000	0.000

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