FMO DATABASE

FMODB ID: 63Q7Z

Calculation Name: 1HJR-A-Xray309

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1HJR

Chain ID: A

ChEMBL ID:

UniProt ID: P0A814

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

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. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1432263.408709
FMO2-HF: Nuclear repulsion	1372865.351104
FMO2-HF: Total energy	-59398.057605
FMO2-MP2: Total energy	-59571.989088

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:1:ALA )

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

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.
-86.179	-71.939	4.022	-9.322	-8.939	-0.096

Interaction energy analysis for fragmet #1(A:1:ALA )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.804 / q_NPA : 0.897

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	3	ILE	0	0.038	0.029	3.738	0.945	3.340	-0.017	-1.257	-1.121	-0.004
4	A	4	LEU	0	0.060	0.037	6.083	3.606	3.606	0.000	0.000	0.000	0.000
5	A	5	GLY	0	0.017	0.018	9.786	0.255	0.255	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.079	-0.045	12.488	1.035	1.035	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.886	-0.948	16.031	-15.098	-15.098	0.000	0.000	0.000	0.000
8	A	8	PRO	0	0.019	-0.055	18.900	0.961	0.961	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.022	0.024	21.920	0.377	0.377	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.089	-0.038	25.552	0.219	0.219	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.950	0.964	28.438	10.059	10.059	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.039	-0.026	24.713	0.155	0.155	0.000	0.000	0.000	0.000
13	A	13	THR	0	0.061	0.075	19.831	0.134	0.134	0.000	0.000	0.000	0.000
14	A	14	GLY	0	-0.014	-0.009	19.861	-0.106	-0.106	0.000	0.000	0.000	0.000
15	A	15	TYR	0	0.076	0.042	14.672	0.048	0.048	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.034	-0.022	13.643	1.223	1.223	0.000	0.000	0.000	0.000
17	A	17	VAL	0	-0.001	0.016	8.140	-1.368	-1.368	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.021	-0.029	7.169	3.014	3.014	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.931	0.971	3.967	39.401	39.698	0.006	-0.103	-0.200	0.000
20	A	20	GLN	0	0.008	0.010	3.167	-9.611	-8.090	0.052	-0.589	-0.983	-0.003
21	A	21	VAL	0	-0.053	-0.044	2.825	-13.533	-11.794	0.264	-0.797	-1.206	-0.009
22	A	22	GLY	0	0.096	0.045	5.088	6.401	6.393	0.000	-0.004	0.012	0.000
23	A	23	ARG	1	0.916	0.938	7.356	26.095	26.095	0.000	0.000	0.000	0.000
24	A	24	GLN	0	-0.025	0.024	8.099	2.768	2.768	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.001	-0.003	7.150	-5.221	-5.221	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.048	-0.021	7.941	2.959	2.959	0.000	0.000	0.000	0.000
27	A	27	TYR	0	0.064	0.025	8.775	-3.168	-3.168	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.031	-0.001	6.984	0.674	0.674	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.060	0.027	11.419	1.990	1.990	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.058	-0.023	13.967	-0.993	-0.993	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.044	0.031	16.605	0.864	0.864	0.000	0.000	0.000	0.000
32	A	32	CYS	0	-0.046	-0.037	19.764	-0.174	-0.174	0.000	0.000	0.000	0.000
33	A	33	ILE	0	0.080	0.076	20.592	0.533	0.533	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.922	0.935	23.191	12.181	12.181	0.000	0.000	0.000	0.000
35	A	35	THR	0	0.050	0.030	26.274	0.223	0.223	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.880	0.941	28.133	10.658	10.658	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.050	0.009	31.362	0.078	0.078	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.902	-0.940	33.883	-8.481	-8.481	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.827	-0.921	35.367	-9.195	-9.195	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.005	-0.030	31.850	-0.315	-0.315	0.000	0.000	0.000	0.000
41	A	41	PRO	0	0.028	0.004	32.000	-0.438	-0.438	0.000	0.000	0.000	0.000
42	A	42	SER	0	0.050	0.010	31.304	-0.413	-0.413	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.842	0.957	29.747	9.386	9.386	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.016	0.018	27.284	-0.517	-0.517	0.000	0.000	0.000	0.000
45	A	45	LYS	1	1.007	1.011	25.828	11.156	11.156	0.000	0.000	0.000	0.000
46	A	46	LEU	0	0.004	-0.008	25.740	-0.373	-0.373	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.062	-0.017	22.218	-0.508	-0.508	0.000	0.000	0.000	0.000
48	A	48	TYR	0	0.003	0.003	21.644	-0.764	-0.764	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.026	0.030	20.945	-0.639	-0.639	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.103	0.060	20.211	-0.612	-0.612	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.022	-0.034	16.187	-0.738	-0.738	0.000	0.000	0.000	0.000
52	A	52	THR	0	-0.002	-0.034	16.224	-1.387	-1.387	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.986	-0.984	16.253	-15.040	-15.040	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.047	-0.021	13.012	-0.604	-0.604	0.000	0.000	0.000	0.000
55	A	55	ILE	0	-0.013	0.002	11.580	-2.031	-2.031	0.000	0.000	0.000	0.000
56	A	56	THR	0	-0.018	-0.005	11.359	-1.803	-1.803	0.000	0.000	0.000	0.000
57	A	57	GLN	0	-0.024	-0.009	12.458	-1.051	-1.051	0.000	0.000	0.000	0.000
58	A	58	PHE	0	-0.068	-0.050	9.836	-0.278	-0.278	0.000	0.000	0.000	0.000
59	A	59	GLN	0	-0.027	0.001	7.328	-4.621	-4.621	0.000	0.000	0.000	0.000
60	A	60	PRO	0	-0.040	-0.045	6.019	-4.617	-4.617	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.818	-0.883	2.310	-99.306	-91.639	3.571	-6.356	-4.882	-0.078
62	A	62	TYR	0	-0.032	-0.032	2.778	2.161	2.790	0.146	-0.216	-0.559	-0.002
63	A	63	PHE	0	0.080	0.018	6.710	0.636	0.636	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.031	-0.016	10.029	0.369	0.369	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.019	-0.005	11.807	0.892	0.892	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.853	-0.919	15.589	-16.021	-16.021	0.000	0.000	0.000	0.000
67	A	67	GLN	0	-0.060	-0.050	17.898	1.161	1.161	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.004	0.000	20.761	0.216	0.216	0.000	0.000	0.000	0.000
69	A	69	PHE	0	0.010	0.003	24.238	0.198	0.198	0.000	0.000	0.000	0.000
70	A	70	MET	0	-0.055	-0.017	26.999	0.383	0.383	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.060	0.012	28.905	-0.281	-0.281	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.974	0.981	31.588	8.278	8.278	0.000	0.000	0.000	0.000
73	A	73	ASN	0	0.016	0.030	34.461	0.204	0.204	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.048	-0.001	34.468	-0.312	-0.312	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.865	-0.926	36.327	-8.276	-8.276	0.000	0.000	0.000	0.000
76	A	76	SER	0	-0.077	-0.051	32.779	-0.278	-0.278	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.045	0.034	30.896	-0.376	-0.376	0.000	0.000	0.000	0.000
78	A	78	LEU	0	0.071	0.040	30.242	-0.439	-0.439	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.897	0.950	31.491	9.630	9.630	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.037	-0.030	24.706	-0.190	-0.190	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.044	0.019	26.100	-0.575	-0.575	0.000	0.000	0.000	0.000
82	A	82	GLN	0	-0.028	-0.012	26.535	-0.127	-0.127	0.000	0.000	0.000	0.000
83	A	83	ALA	0	0.026	0.016	25.103	-0.373	-0.373	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.930	0.950	20.728	14.319	14.319	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.014	0.020	21.371	-0.675	-0.675	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.044	-0.042	22.339	-0.297	-0.297	0.000	0.000	0.000	0.000
87	A	87	ALA	0	-0.015	-0.027	18.914	-0.457	-0.457	0.000	0.000	0.000	0.000
88	A	88	ILE	0	0.009	0.003	17.292	-0.856	-0.856	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.020	0.012	17.368	-0.723	-0.723	0.000	0.000	0.000	0.000
90	A	90	ALA	0	-0.036	-0.021	18.172	-0.146	-0.146	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.004	0.006	13.365	-0.365	-0.365	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.015	-0.002	14.595	-0.731	-0.731	0.000	0.000	0.000	0.000
93	A	93	ASN	0	0.011	-0.014	16.476	-0.280	-0.280	0.000	0.000	0.000	0.000
94	A	94	GLN	0	-0.085	-0.024	13.839	0.107	0.107	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.948	-0.961	13.433	-20.921	-20.921	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.056	-0.023	8.853	-2.067	-2.067	0.000	0.000	0.000	0.000
97	A	97	PRO	0	-0.005	0.017	8.312	2.503	2.503	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.009	-0.018	10.136	-2.297	-2.297	0.000	0.000	0.000	0.000
99	A	99	PHE	0	-0.030	-0.022	9.174	1.067	1.067	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.843	-0.924	13.336	-16.262	-16.262	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.047	-0.047	10.302	0.843	0.843	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.057	0.043	16.679	0.634	0.634	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.078	0.026	19.745	-0.264	-0.264	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.942	0.954	21.195	11.969	11.969	0.000	0.000	0.000	0.000
105	A	105	GLN	0	0.042	0.008	16.708	0.641	0.641	0.000	0.000	0.000	0.000
106	A	106	VAL	0	0.054	0.069	16.646	-0.366	-0.366	0.000	0.000	0.000	0.000
107	A	107	LYS	1	0.893	0.949	17.693	13.385	13.385	0.000	0.000	0.000	0.000
108	A	108	GLN	0	0.020	0.006	19.716	0.074	0.074	0.000	0.000	0.000	0.000
109	A	109	THR	0	-0.060	-0.032	13.659	-0.091	-0.091	0.000	0.000	0.000	0.000
110	A	110	VAL	0	-0.028	-0.004	16.068	-0.442	-0.442	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.038	-0.026	17.667	0.492	0.492	0.000	0.000	0.000	0.000
112	A	112	GLY	0	0.011	0.035	20.785	0.651	0.651	0.000	0.000	0.000	0.000
113	A	113	ILE	0	-0.031	-0.016	22.420	0.443	0.443	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.058	0.022	23.548	-0.459	-0.459	0.000	0.000	0.000	0.000
115	A	115	SER	0	-0.087	-0.065	24.952	-0.312	-0.312	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.009	0.012	24.406	0.343	0.343	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.864	-0.927	26.532	-11.101	-11.101	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.981	0.965	23.834	11.671	11.671	0.000	0.000	0.000	0.000
119	A	119	SER	0	0.051	0.030	24.366	-0.444	-0.444	0.000	0.000	0.000	0.000
120	A	120	GLN	0	0.042	0.012	24.980	-0.247	-0.247	0.000	0.000	0.000	0.000
121	A	121	VAL	0	0.034	0.030	19.673	-0.311	-0.311	0.000	0.000	0.000	0.000
122	A	122	GLN	0	-0.014	-0.018	20.258	-0.482	-0.482	0.000	0.000	0.000	0.000
123	A	123	HIS	0	-0.031	0.009	21.585	-0.252	-0.252	0.000	0.000	0.000	0.000
124	A	124	MET	0	-0.024	-0.043	18.737	0.068	0.068	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.003	-0.005	15.875	-0.732	-0.732	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.888	0.913	17.075	13.362	13.362	0.000	0.000	0.000	0.000
127	A	127	THR	0	-0.059	0.018	19.268	-0.134	-0.134	0.000	0.000	0.000	0.000
128	A	128	LEU	0	0.041	0.023	13.824	-0.477	-0.477	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.023	0.009	11.505	-0.717	-0.717	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.901	0.913	14.690	17.516	17.516	0.000	0.000	0.000	0.000
131	A	131	LEU	0	-0.053	0.005	16.715	0.222	0.222	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.003	0.006	19.335	0.236	0.236	0.000	0.000	0.000	0.000
133	A	133	ALA	0	-0.022	-0.014	20.981	0.318	0.318	0.000	0.000	0.000	0.000
134	A	134	ASN	0	0.028	-0.005	22.909	0.046	0.046	0.000	0.000	0.000	0.000
135	A	135	PRO	0	-0.059	-0.009	23.861	-0.333	-0.333	0.000	0.000	0.000	0.000
136	A	136	GLN	0	0.033	0.027	21.335	0.999	0.999	0.000	0.000	0.000	0.000
137	A	137	ALA	0	-0.040	-0.023	24.846	0.446	0.446	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.765	-0.923	22.694	-14.276	-14.276	0.000	0.000	0.000	0.000
139	A	139	ALA	0	0.003	0.027	18.412	0.156	0.156	0.000	0.000	0.000	0.000
140	A	140	ALA	0	-0.015	-0.008	17.850	-1.171	-1.171	0.000	0.000	0.000	0.000
141	A	141	ASP	-1	-0.902	-0.955	17.920	-15.251	-15.251	0.000	0.000	0.000	0.000
142	A	142	ALA	0	-0.002	0.007	15.062	-0.398	-0.398	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.038	-0.016	12.855	-1.625	-1.625	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.017	0.019	12.744	-1.760	-1.760	0.000	0.000	0.000	0.000
145	A	145	ILE	0	0.009	0.041	13.160	-0.744	-0.744	0.000	0.000	0.000	0.000
146	A	146	ALA	0	0.045	0.022	9.270	-1.135	-1.135	0.000	0.000	0.000	0.000
147	A	147	ILE	0	-0.010	-0.025	8.932	-3.141	-3.141	0.000	0.000	0.000	0.000
148	A	148	THR	0	-0.021	-0.025	10.381	-0.031	-0.031	0.000	0.000	0.000	0.000
149	A	149	HIS	0	0.057	0.085	5.816	2.973	2.973	0.000	0.000	0.000	0.000
150	A	150	CYS	0	-0.066	-0.039	6.106	-3.953	-3.953	0.000	0.000	0.000	0.000
151	A	151	HIS	0	0.041	0.024	7.241	0.243	0.243	0.000	0.000	0.000	0.000
152	A	152	VAL	0	-0.038	-0.019	10.687	1.089	1.089	0.000	0.000	0.000	0.000
153	A	153	SER	0	-0.044	-0.023	6.908	-1.257	-1.257	0.000	0.000	0.000	0.000
154	A	154	GLN	0	-0.124	-0.053	7.916	-3.145	-3.145	0.000	0.000	0.000	0.000
155	A	155	ASN	0	0.045	0.000	10.263	1.862	1.862	0.000	0.000	0.000	0.000
156	A	156	ALA	0	-0.052	-0.012	13.790	1.042	1.042	0.000	0.000	0.000	0.000
157	A	157	MET	0	-0.049	-0.017	11.927	0.554	0.554	0.000	0.000	0.000	0.000
158	A	158	GLN	-1	-0.881	-0.924	15.367	-16.600	-16.600	0.000	0.000	0.000	0.000

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