FMO DATABASE

FMODB ID: 3Q8NL

Calculation Name: 1HJR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1HJR

Chain ID: A

ChEMBL ID:

UniProt ID: P0A814

Base Structure: X-ray

Registration Date: 2023-06-19

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
Remarks

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. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1433335.528292
FMO2-HF: Nuclear repulsion	1373933.288936
FMO2-HF: Total energy	-59402.239356
FMO2-MP2: Total energy	-59575.639529

3D Structure Molmil

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.
-23.179	-18.87	13.141	-8.798	-8.652	-0.079

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 : 0 / q_Mulliken : -0.032 / q_NPA : -0.022

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	-0.015	-0.007	3.889	0.695	2.207	-0.006	-0.706	-0.799	0.002
4	A	4	LEU	0	0.016	0.016	6.533	-0.337	-0.337	0.000	0.000	0.000	0.000
5	A	5	GLY	0	-0.001	0.010	10.037	0.144	0.144	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.041	-0.033	13.009	-0.099	-0.099	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.917	-0.975	16.328	0.124	0.124	0.000	0.000	0.000	0.000
8	A	8	PRO	0	-0.042	-0.030	19.172	-0.021	-0.021	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.088	0.048	22.295	0.007	0.007	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.048	-0.026	25.747	-0.010	-0.010	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.925	0.956	28.477	-0.024	-0.024	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.036	-0.021	25.181	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	13	THR	0	0.037	0.036	20.277	0.012	0.012	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.009	0.008	20.601	-0.021	-0.021	0.000	0.000	0.000	0.000
15	A	15	TYR	0	0.030	0.007	15.507	0.027	0.027	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.033	-0.008	14.363	-0.020	-0.020	0.000	0.000	0.000	0.000
17	A	17	VAL	0	-0.020	0.012	9.081	0.093	0.093	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.013	-0.014	7.287	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.962	0.988	3.611	1.187	1.525	0.006	-0.101	-0.243	0.000
20	A	20	GLN	0	-0.026	-0.007	2.949	0.069	1.197	0.095	-0.417	-0.806	0.001
21	A	21	VAL	0	0.038	0.003	2.744	-2.179	-0.622	0.698	-1.038	-1.218	-0.011
22	A	22	GLY	0	0.060	0.042	5.005	-0.105	-0.105	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.856	0.899	7.080	-0.553	-0.553	0.000	0.000	0.000	0.000
24	A	24	GLN	0	0.022	0.037	8.848	0.024	0.024	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.014	-0.007	7.301	0.065	0.065	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.039	-0.014	8.181	-0.055	-0.055	0.000	0.000	0.000	0.000
27	A	27	TYR	0	0.027	-0.011	9.159	-0.090	-0.090	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.023	-0.006	6.999	-0.088	-0.088	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.064	0.026	11.556	0.011	0.011	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.014	0.008	14.171	0.030	0.030	0.000	0.000	0.000	0.000
31	A	31	GLY	0	-0.012	0.011	16.868	-0.011	-0.011	0.000	0.000	0.000	0.000
32	A	32	CYS	0	0.007	0.006	20.156	0.019	0.019	0.000	0.000	0.000	0.000
33	A	33	ILE	0	0.075	0.062	21.659	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.938	0.937	23.577	0.042	0.042	0.000	0.000	0.000	0.000
35	A	35	THR	0	0.052	0.020	26.326	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.865	0.934	28.273	0.035	0.035	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.046	0.028	31.877	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.851	-0.918	34.240	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.778	-0.869	35.318	-0.013	-0.013	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.003	-0.003	31.948	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	41	PRO	0	0.030	0.005	31.858	0.000	0.000	0.000	0.000	0.000	0.000
42	A	42	SER	0	0.008	-0.020	30.837	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.782	0.893	29.659	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.019	-0.002	27.230	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.983	0.997	25.987	0.067	0.067	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.016	-0.016	25.894	-0.011	-0.011	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.031	-0.011	22.470	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	48	TYR	0	0.026	0.027	21.187	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.052	-0.012	20.854	-0.014	-0.014	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.070	0.031	20.605	-0.018	-0.018	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.028	-0.017	16.102	-0.018	-0.018	0.000	0.000	0.000	0.000
52	A	52	THR	0	0.014	-0.001	16.221	-0.027	-0.027	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.957	-0.974	16.663	-0.172	-0.172	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.035	-0.013	14.080	-0.040	-0.040	0.000	0.000	0.000	0.000
55	A	55	ILE	0	-0.019	-0.012	11.704	-0.070	-0.070	0.000	0.000	0.000	0.000
56	A	56	THR	0	-0.008	-0.022	12.097	-0.113	-0.113	0.000	0.000	0.000	0.000
57	A	57	GLN	0	-0.076	-0.025	13.893	-0.040	-0.040	0.000	0.000	0.000	0.000
58	A	58	PHE	0	-0.052	-0.040	10.571	0.004	0.004	0.000	0.000	0.000	0.000
59	A	59	GLN	0	-0.042	-0.008	6.175	-0.129	-0.129	0.000	0.000	0.000	0.000
60	A	60	PRO	0	-0.031	-0.021	6.461	-0.422	-0.422	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.758	-0.868	1.841	-18.035	-19.657	11.606	-5.704	-4.280	-0.081
62	A	62	TYR	0	-0.031	-0.022	2.788	-2.457	-1.061	0.742	-0.832	-1.306	0.010
63	A	63	PHE	0	0.056	0.018	6.831	-0.273	-0.273	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.001	0.005	10.451	0.079	0.079	0.000	0.000	0.000	0.000
65	A	65	ILE	0	0.012	-0.008	12.566	-0.097	-0.097	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.773	-0.888	16.420	0.239	0.239	0.000	0.000	0.000	0.000
67	A	67	GLN	0	-0.072	-0.048	19.151	-0.033	-0.033	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.003	-0.005	21.798	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	69	PHE	0	0.000	-0.008	25.166	0.000	0.000	0.000	0.000	0.000	0.000
70	A	70	MET	0	-0.022	-0.001	27.899	-0.010	-0.010	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.029	0.013	30.401	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.975	0.977	32.600	-0.056	-0.056	0.000	0.000	0.000	0.000
73	A	73	ASN	0	0.014	0.024	35.486	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.094	0.041	35.368	0.002	0.002	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.817	-0.889	35.704	0.029	0.029	0.000	0.000	0.000	0.000
76	A	76	SER	0	-0.033	-0.034	33.474	0.000	0.000	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.042	0.014	31.232	0.002	0.002	0.000	0.000	0.000	0.000
78	A	78	LEU	0	0.013	0.019	30.755	0.003	0.003	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.789	0.878	31.274	-0.032	-0.032	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.004	-0.001	25.594	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.031	0.012	26.475	0.005	0.005	0.000	0.000	0.000	0.000
82	A	82	GLN	0	-0.011	-0.008	26.483	0.000	0.000	0.000	0.000	0.000	0.000
83	A	83	ALA	0	0.020	0.013	25.215	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.799	0.870	19.875	-0.184	-0.184	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.037	0.021	21.497	0.009	0.009	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.026	-0.022	22.362	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.007	-0.003	18.981	-0.013	-0.013	0.000	0.000	0.000	0.000
88	A	88	ILE	0	0.004	0.009	17.707	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.006	0.002	17.787	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	90	ALA	0	-0.007	-0.007	18.746	-0.015	-0.015	0.000	0.000	0.000	0.000
91	A	91	ALA	0	-0.003	0.005	13.627	-0.031	-0.031	0.000	0.000	0.000	0.000
92	A	92	VAL	0	0.006	0.001	14.509	-0.025	-0.025	0.000	0.000	0.000	0.000
93	A	93	ASN	0	-0.040	-0.032	16.528	-0.013	-0.013	0.000	0.000	0.000	0.000
94	A	94	GLN	0	-0.088	-0.055	14.013	-0.052	-0.052	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.930	-0.955	12.947	-0.268	-0.268	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.013	0.007	8.529	0.016	0.016	0.000	0.000	0.000	0.000
97	A	97	PRO	0	-0.029	-0.003	8.321	0.066	0.066	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.017	-0.019	10.310	0.137	0.137	0.000	0.000	0.000	0.000
99	A	99	PHE	0	-0.007	-0.002	9.461	0.066	0.066	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.795	-0.885	13.535	0.174	0.174	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.003	-0.020	11.245	-0.025	-0.025	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.053	0.028	17.819	-0.042	-0.042	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.040	0.019	21.043	0.016	0.016	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.964	0.977	22.368	-0.164	-0.164	0.000	0.000	0.000	0.000
105	A	105	GLN	0	0.037	0.026	18.585	-0.010	-0.010	0.000	0.000	0.000	0.000
106	A	106	VAL	0	0.061	0.051	17.308	0.011	0.011	0.000	0.000	0.000	0.000
107	A	107	LYS	1	0.754	0.869	18.590	-0.208	-0.208	0.000	0.000	0.000	0.000
108	A	108	GLN	0	0.000	-0.017	21.088	-0.013	-0.013	0.000	0.000	0.000	0.000
109	A	109	THR	0	-0.048	-0.029	14.882	0.014	0.014	0.000	0.000	0.000	0.000
110	A	110	VAL	0	-0.017	0.001	16.574	0.017	0.017	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.015	-0.012	18.177	-0.026	-0.026	0.000	0.000	0.000	0.000
112	A	112	GLY	0	0.033	0.040	21.161	-0.020	-0.020	0.000	0.000	0.000	0.000
113	A	113	ILE	0	-0.011	-0.012	22.789	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.019	0.007	24.412	0.004	0.004	0.000	0.000	0.000	0.000
115	A	115	SER	0	-0.085	-0.067	25.446	0.002	0.002	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.017	0.030	24.915	-0.012	-0.012	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.771	-0.870	26.894	0.097	0.097	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.856	0.899	24.286	-0.092	-0.092	0.000	0.000	0.000	0.000
119	A	119	SER	0	0.030	0.027	24.684	0.005	0.005	0.000	0.000	0.000	0.000
120	A	120	GLN	0	0.036	0.016	25.713	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	121	VAL	0	0.006	0.006	20.018	0.005	0.005	0.000	0.000	0.000	0.000
122	A	122	GLN	0	-0.048	-0.049	20.785	0.001	0.001	0.000	0.000	0.000	0.000
123	A	123	HIS	0	0.003	0.006	21.678	-0.013	-0.013	0.000	0.000	0.000	0.000
124	A	124	MET	0	0.005	0.005	19.477	-0.014	-0.014	0.000	0.000	0.000	0.000
125	A	125	VAL	0	0.016	0.008	16.188	0.007	0.007	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.840	0.902	17.238	-0.055	-0.055	0.000	0.000	0.000	0.000
127	A	127	THR	0	-0.037	-0.014	19.044	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.010	-0.001	14.570	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.005	-0.010	11.235	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.819	0.907	14.705	-0.142	-0.142	0.000	0.000	0.000	0.000
131	A	131	LEU	0	0.035	0.029	16.482	-0.018	-0.018	0.000	0.000	0.000	0.000
132	A	132	PRO	0	-0.007	-0.002	19.427	0.011	0.011	0.000	0.000	0.000	0.000
133	A	133	ALA	0	-0.016	-0.007	21.184	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	134	ASN	0	0.000	-0.004	23.167	0.010	0.010	0.000	0.000	0.000	0.000
135	A	135	PRO	0	0.004	0.010	24.128	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	136	GLN	0	-0.022	-0.015	22.221	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	137	ALA	0	-0.011	-0.009	25.287	0.003	0.003	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.732	-0.855	22.164	0.042	0.042	0.000	0.000	0.000	0.000
139	A	139	ALA	0	-0.018	-0.010	18.930	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	140	ALA	0	-0.012	-0.007	18.218	0.013	0.013	0.000	0.000	0.000	0.000
141	A	141	ASP	-1	-0.831	-0.901	18.027	0.142	0.142	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.009	0.006	16.478	0.038	0.038	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.003	0.004	13.301	0.042	0.042	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.005	0.010	13.445	0.077	0.077	0.000	0.000	0.000	0.000
145	A	145	ILE	0	-0.013	0.016	14.363	0.076	0.076	0.000	0.000	0.000	0.000
146	A	146	ALA	0	0.066	0.038	10.023	0.124	0.124	0.000	0.000	0.000	0.000
147	A	147	ILE	0	0.022	-0.003	9.767	0.279	0.279	0.000	0.000	0.000	0.000
148	A	148	THR	0	-0.029	-0.034	11.208	0.087	0.087	0.000	0.000	0.000	0.000
149	A	149	HIS	0	0.052	0.053	6.826	-0.534	-0.534	0.000	0.000	0.000	0.000
150	A	150	CYS	0	-0.057	-0.012	7.100	0.410	0.410	0.000	0.000	0.000	0.000
151	A	151	HIS	0	0.013	0.014	8.241	0.086	0.086	0.000	0.000	0.000	0.000
152	A	152	VAL	0	-0.018	-0.006	11.514	-0.052	-0.052	0.000	0.000	0.000	0.000
153	A	153	SER	0	-0.008	-0.008	7.522	0.020	0.020	0.000	0.000	0.000	0.000
154	A	154	GLN	0	-0.114	-0.072	8.313	-0.053	-0.053	0.000	0.000	0.000	0.000
155	A	155	ASN	0	-0.067	-0.038	10.921	-0.217	-0.217	0.000	0.000	0.000	0.000
156	A	156	ALA	0	0.033	0.011	14.551	-0.069	-0.069	0.000	0.000	0.000	0.000
157	A	157	MET	0	-0.013	-0.001	11.733	-0.035	-0.035	0.000	0.000	0.000	0.000
158	A	158	GLN	0	0.000	0.023	15.750	-0.062	-0.062	0.000	0.000	0.000	0.000

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