FMO DATABASE

FMODB ID: 5JNJZ

Calculation Name: 1HQZ-1-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1HQZ

Chain ID: 1

ChEMBL ID:

UniProt ID: P15891

Base Structure: X-ray

Registration Date: 2023-09-22

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	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	139
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1265043.441138
FMO2-HF: Nuclear repulsion	1211402.221757
FMO2-HF: Total energy	-53641.219381
FMO2-MP2: Total energy	-53799.996867

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(1:3:LEU)

Summations of interaction energy for fragment #1(1:3:LEU)

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.
-6.775	-0.216	3.555	-3.324	-6.79	-0.022

Interaction energy analysis for fragmet #1(1:3:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / q_NPA : -0.002

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	1	5	PRO	0	-0.035	-0.024	2.756	-2.581	1.314	0.328	-1.591	-2.632	0.002
4	1	6	ILE	0	0.005	0.026	3.915	0.199	0.348	0.005	-0.014	-0.141	0.000
5	1	7	ASP	-1	-0.809	-0.906	7.109	-0.730	-0.730	0.000	0.000	0.000	0.000
6	1	8	TYR	0	0.073	0.021	10.208	0.077	0.077	0.000	0.000	0.000	0.000
7	1	9	THR	0	-0.041	-0.029	13.152	0.089	0.089	0.000	0.000	0.000	0.000
8	1	10	THR	0	-0.034	-0.010	14.674	0.090	0.090	0.000	0.000	0.000	0.000
9	1	11	HIS	1	0.836	0.922	16.744	0.474	0.474	0.000	0.000	0.000	0.000
10	1	12	SER	0	0.014	0.014	17.712	0.030	0.030	0.000	0.000	0.000	0.000
11	1	13	ARG	1	0.917	0.970	18.950	0.298	0.298	0.000	0.000	0.000	0.000
12	1	14	GLU	-1	-0.813	-0.913	21.571	-0.303	-0.303	0.000	0.000	0.000	0.000
13	1	15	ILE	0	-0.002	-0.001	16.339	0.014	0.014	0.000	0.000	0.000	0.000
14	1	16	ASP	-1	-0.893	-0.963	19.905	-0.314	-0.314	0.000	0.000	0.000	0.000
15	1	17	ALA	0	-0.073	-0.029	22.047	0.024	0.024	0.000	0.000	0.000	0.000
16	1	18	GLU	-1	-0.849	-0.934	23.232	-0.190	-0.190	0.000	0.000	0.000	0.000
17	1	19	TYR	0	-0.041	-0.046	21.122	0.015	0.015	0.000	0.000	0.000	0.000
18	1	20	LEU	0	-0.035	-0.030	23.220	0.021	0.021	0.000	0.000	0.000	0.000
19	1	21	LYS	1	0.898	0.959	26.198	0.186	0.186	0.000	0.000	0.000	0.000
20	1	22	ILE	0	0.013	0.026	24.240	0.014	0.014	0.000	0.000	0.000	0.000
21	1	23	VAL	0	-0.031	-0.016	23.832	0.013	0.013	0.000	0.000	0.000	0.000
22	1	24	ARG	1	0.865	0.929	26.890	0.164	0.164	0.000	0.000	0.000	0.000
23	1	25	GLY	0	0.013	0.016	30.178	0.010	0.010	0.000	0.000	0.000	0.000
24	1	26	SER	0	-0.091	-0.049	31.794	0.005	0.005	0.000	0.000	0.000	0.000
25	1	27	ASP	-1	-0.878	-0.954	32.267	-0.127	-0.127	0.000	0.000	0.000	0.000
26	1	28	PRO	0	-0.016	0.002	32.873	-0.005	-0.005	0.000	0.000	0.000	0.000
27	1	29	ASP	-1	-0.906	-0.943	34.243	-0.111	-0.111	0.000	0.000	0.000	0.000
28	1	30	THR	0	-0.119	-0.058	27.951	-0.009	-0.009	0.000	0.000	0.000	0.000
29	1	31	THR	0	-0.030	-0.022	29.343	-0.005	-0.005	0.000	0.000	0.000	0.000
30	1	32	TRP	0	0.000	0.010	24.535	-0.009	-0.009	0.000	0.000	0.000	0.000
31	1	33	LEU	0	-0.011	-0.013	20.542	-0.001	-0.001	0.000	0.000	0.000	0.000
32	1	34	ILE	0	0.041	0.042	19.050	-0.013	-0.013	0.000	0.000	0.000	0.000
33	1	35	ILE	0	-0.067	-0.026	14.282	-0.006	-0.006	0.000	0.000	0.000	0.000
34	1	36	SER	0	0.034	0.006	15.766	-0.045	-0.045	0.000	0.000	0.000	0.000
35	1	37	PRO	0	-0.023	0.000	12.669	-0.010	-0.010	0.000	0.000	0.000	0.000
36	1	38	ASN	0	0.041	0.022	14.784	0.018	0.018	0.000	0.000	0.000	0.000
37	1	39	ALA	0	0.004	-0.019	16.132	-0.044	-0.044	0.000	0.000	0.000	0.000
38	1	40	LYS	1	0.838	0.920	16.216	0.381	0.381	0.000	0.000	0.000	0.000
39	1	41	LYS	1	0.884	0.943	9.615	0.891	0.891	0.000	0.000	0.000	0.000
40	1	42	GLU	-1	-0.828	-0.911	11.661	-0.663	-0.663	0.000	0.000	0.000	0.000
41	1	43	TYR	0	-0.077	-0.052	10.105	-0.003	-0.003	0.000	0.000	0.000	0.000
42	1	44	GLU	-1	-0.926	-0.979	14.520	-0.360	-0.360	0.000	0.000	0.000	0.000
43	1	45	PRO	0	-0.039	-0.030	18.174	-0.006	-0.006	0.000	0.000	0.000	0.000
44	1	46	GLU	-1	-0.895	-0.938	20.244	-0.301	-0.301	0.000	0.000	0.000	0.000
45	1	47	SER	0	0.012	-0.007	21.972	0.024	0.024	0.000	0.000	0.000	0.000
46	1	48	THR	0	-0.009	-0.012	23.973	-0.014	-0.014	0.000	0.000	0.000	0.000
47	1	49	GLY	0	0.053	0.021	26.638	0.007	0.007	0.000	0.000	0.000	0.000
48	1	50	SER	0	0.036	0.031	29.683	-0.004	-0.004	0.000	0.000	0.000	0.000
49	1	51	SER	0	0.012	0.014	32.049	0.004	0.004	0.000	0.000	0.000	0.000
50	1	52	PHE	0	0.057	0.009	25.528	-0.009	-0.009	0.000	0.000	0.000	0.000
51	1	53	HIS	0	0.002	0.004	28.376	-0.005	-0.005	0.000	0.000	0.000	0.000
52	1	54	ASP	-1	-0.876	-0.946	29.515	-0.120	-0.120	0.000	0.000	0.000	0.000
53	1	55	PHE	0	-0.065	-0.032	21.360	-0.011	-0.011	0.000	0.000	0.000	0.000
54	1	56	LEU	0	-0.031	-0.019	24.097	-0.014	-0.014	0.000	0.000	0.000	0.000
55	1	57	GLN	0	-0.019	-0.005	24.926	0.001	0.001	0.000	0.000	0.000	0.000
56	1	58	LEU	0	-0.070	-0.030	24.720	0.000	0.000	0.000	0.000	0.000	0.000
57	1	59	PHE	0	-0.002	0.003	18.399	-0.025	-0.025	0.000	0.000	0.000	0.000
58	1	60	ASP	-1	-0.807	-0.901	19.119	-0.223	-0.223	0.000	0.000	0.000	0.000
59	1	61	GLU	-1	-0.888	-0.929	18.590	-0.159	-0.159	0.000	0.000	0.000	0.000
60	1	62	THR	0	-0.089	-0.068	17.686	0.000	0.000	0.000	0.000	0.000	0.000
61	1	63	LYS	1	0.871	0.925	14.653	0.289	0.289	0.000	0.000	0.000	0.000
62	1	64	VAL	0	0.004	0.016	9.659	0.019	0.019	0.000	0.000	0.000	0.000
63	1	65	GLN	0	-0.012	0.002	12.912	-0.047	-0.047	0.000	0.000	0.000	0.000
64	1	66	TYR	0	0.004	0.000	9.136	-0.005	-0.005	0.000	0.000	0.000	0.000
65	1	67	GLY	0	0.047	0.034	15.563	0.006	0.006	0.000	0.000	0.000	0.000
66	1	68	LEU	0	-0.076	-0.029	18.892	-0.004	-0.004	0.000	0.000	0.000	0.000
67	1	69	ALA	0	0.055	0.021	21.286	0.007	0.007	0.000	0.000	0.000	0.000
68	1	70	ARG	1	0.888	0.963	24.824	0.125	0.125	0.000	0.000	0.000	0.000
69	1	71	VAL	0	0.020	0.001	27.259	0.004	0.004	0.000	0.000	0.000	0.000
70	1	72	SER	0	0.041	0.039	29.920	0.003	0.003	0.000	0.000	0.000	0.000
71	1	73	PRO	0	-0.042	-0.007	31.530	0.002	0.002	0.000	0.000	0.000	0.000
72	1	74	PRO	0	0.043	0.004	33.683	0.003	0.003	0.000	0.000	0.000	0.000
73	1	75	GLY	0	-0.001	-0.005	37.315	0.003	0.003	0.000	0.000	0.000	0.000
74	1	76	SER	0	-0.120	-0.059	36.143	0.003	0.003	0.000	0.000	0.000	0.000
75	1	77	ASP	-1	-0.818	-0.901	37.668	-0.067	-0.067	0.000	0.000	0.000	0.000
76	1	78	VAL	0	-0.124	-0.050	32.899	-0.004	-0.004	0.000	0.000	0.000	0.000
77	1	79	GLU	-1	-0.895	-0.967	31.599	-0.106	-0.106	0.000	0.000	0.000	0.000
78	1	80	LYS	1	0.810	0.907	27.655	0.082	0.082	0.000	0.000	0.000	0.000
79	1	81	ILE	0	0.030	0.009	22.573	-0.004	-0.004	0.000	0.000	0.000	0.000
80	1	82	ILE	0	-0.002	0.016	21.657	0.004	0.004	0.000	0.000	0.000	0.000
81	1	83	ILE	0	-0.048	-0.021	15.780	-0.017	-0.017	0.000	0.000	0.000	0.000
82	1	84	ILE	0	0.011	-0.003	17.605	0.015	0.015	0.000	0.000	0.000	0.000
83	1	85	GLY	0	-0.003	-0.014	13.494	-0.045	-0.045	0.000	0.000	0.000	0.000
84	1	86	TRP	0	-0.013	-0.006	14.213	0.034	0.034	0.000	0.000	0.000	0.000
85	1	87	CYS	0	-0.069	-0.049	10.231	-0.090	-0.090	0.000	0.000	0.000	0.000
86	1	88	PRO	0	0.072	0.061	13.207	0.046	0.046	0.000	0.000	0.000	0.000
87	1	89	ASP	-1	-0.807	-0.921	14.643	-0.084	-0.084	0.000	0.000	0.000	0.000
88	1	90	SER	0	-0.063	-0.040	15.403	0.017	0.017	0.000	0.000	0.000	0.000
89	1	91	ALA	0	0.027	0.055	12.349	-0.017	-0.017	0.000	0.000	0.000	0.000
90	1	92	PRO	0	-0.017	-0.005	10.814	0.061	0.061	0.000	0.000	0.000	0.000
91	1	93	LEU	0	0.028	0.010	9.256	-0.084	-0.084	0.000	0.000	0.000	0.000
92	1	94	LYS	1	0.945	0.956	5.828	0.310	0.310	0.000	0.000	0.000	0.000
93	1	95	THR	0	0.023	0.015	5.061	-0.319	-0.261	-0.001	-0.003	-0.053	0.000
94	1	96	ARG	1	0.952	0.966	7.041	0.001	0.001	0.000	0.000	0.000	0.000
95	1	97	ALA	0	-0.076	-0.035	5.200	0.054	0.054	0.000	0.000	0.000	0.000
96	1	98	SER	0	0.012	-0.001	2.364	-3.407	-1.486	2.768	-1.740	-2.950	-0.023
97	1	99	PHE	0	0.031	0.038	3.353	-0.121	-0.137	-0.004	0.236	-0.215	-0.001
98	1	100	ALA	0	0.026	0.021	6.172	0.004	0.004	0.000	0.000	0.000	0.000
99	1	101	ALA	0	-0.018	-0.011	2.835	-0.429	0.006	0.460	-0.201	-0.694	0.000
100	1	102	ASN	0	0.029	-0.014	4.543	-0.143	-0.026	-0.001	-0.011	-0.105	0.000
101	1	103	PHE	0	0.025	0.031	6.555	0.138	0.138	0.000	0.000	0.000	0.000
102	1	104	ALA	0	0.019	0.014	8.074	0.076	0.076	0.000	0.000	0.000	0.000
103	1	105	ALA	0	-0.026	-0.011	7.622	0.071	0.071	0.000	0.000	0.000	0.000
104	1	106	VAL	0	0.028	0.011	9.688	0.077	0.077	0.000	0.000	0.000	0.000
105	1	107	ALA	0	0.021	0.021	12.399	0.060	0.060	0.000	0.000	0.000	0.000
106	1	108	ASN	0	-0.045	-0.025	11.395	0.086	0.086	0.000	0.000	0.000	0.000
107	1	109	ASN	0	-0.102	-0.079	10.724	0.106	0.106	0.000	0.000	0.000	0.000
108	1	110	LEU	0	-0.011	0.019	14.203	0.012	0.012	0.000	0.000	0.000	0.000
109	1	111	PHE	0	0.020	0.011	15.974	0.034	0.034	0.000	0.000	0.000	0.000
110	1	112	LYS	1	0.910	0.956	17.573	0.274	0.274	0.000	0.000	0.000	0.000
111	1	113	GLY	0	-0.005	0.014	19.525	0.009	0.009	0.000	0.000	0.000	0.000
112	1	114	TYR	0	-0.004	0.009	17.067	0.002	0.002	0.000	0.000	0.000	0.000
113	1	115	HIS	0	0.022	0.017	22.027	0.003	0.003	0.000	0.000	0.000	0.000
114	1	116	VAL	0	0.002	-0.002	22.004	0.012	0.012	0.000	0.000	0.000	0.000
115	1	117	GLN	0	-0.030	-0.006	13.537	0.013	0.013	0.000	0.000	0.000	0.000
116	1	118	VAL	0	-0.004	-0.002	18.268	0.023	0.023	0.000	0.000	0.000	0.000
117	1	119	THR	0	-0.046	-0.028	13.688	-0.048	-0.048	0.000	0.000	0.000	0.000
118	1	120	ALA	0	0.004	0.001	15.911	0.029	0.029	0.000	0.000	0.000	0.000
119	1	121	ARG	1	0.755	0.864	15.643	0.036	0.036	0.000	0.000	0.000	0.000
120	1	122	ASP	-1	-0.834	-0.921	17.707	-0.091	-0.091	0.000	0.000	0.000	0.000
121	1	123	GLU	-1	-0.843	-0.950	21.297	-0.125	-0.125	0.000	0.000	0.000	0.000
122	1	124	ASP	-1	-0.967	-0.961	24.469	-0.058	-0.058	0.000	0.000	0.000	0.000
123	1	125	ASP	-1	-0.910	-0.947	19.955	-0.092	-0.092	0.000	0.000	0.000	0.000
124	1	126	LEU	0	-0.129	-0.076	20.611	-0.013	-0.013	0.000	0.000	0.000	0.000
125	1	127	ASP	-1	-0.795	-0.893	24.203	-0.068	-0.068	0.000	0.000	0.000	0.000
126	1	128	GLU	-1	-0.850	-0.950	27.744	-0.095	-0.095	0.000	0.000	0.000	0.000
127	1	129	ASN	0	-0.029	-0.033	29.485	-0.001	-0.001	0.000	0.000	0.000	0.000
128	1	130	GLU	-1	-0.883	-0.941	26.175	-0.060	-0.060	0.000	0.000	0.000	0.000
129	1	131	LEU	0	-0.004	-0.010	23.145	-0.001	-0.001	0.000	0.000	0.000	0.000
130	1	132	LEU	0	-0.008	-0.001	26.939	-0.002	-0.002	0.000	0.000	0.000	0.000
131	1	133	MET	0	-0.031	-0.004	29.166	0.005	0.005	0.000	0.000	0.000	0.000
132	1	134	LYS	1	0.898	0.948	22.469	0.085	0.085	0.000	0.000	0.000	0.000
133	1	135	ILE	0	0.009	0.005	26.337	0.000	0.000	0.000	0.000	0.000	0.000
134	1	136	SER	0	-0.047	-0.023	28.059	0.001	0.001	0.000	0.000	0.000	0.000
135	1	137	ASN	0	-0.059	-0.028	29.478	0.005	0.005	0.000	0.000	0.000	0.000
136	1	138	ALA	0	-0.027	0.008	26.318	0.003	0.003	0.000	0.000	0.000	0.000
137	1	139	ALA	0	-0.015	-0.008	26.457	0.005	0.005	0.000	0.000	0.000	0.000
138	1	140	GLY	0	-0.012	-0.019	27.657	-0.006	-0.006	0.000	0.000	0.000	0.000
139	1	141	ALA	0	-0.007	0.007	23.040	-0.008	-0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(1:3:LEU)