FMO DATABASE

FMODB ID: VQK51

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	OptAll
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	-1267132.360557
FMO2-HF: Nuclear repulsion	1213490.010526
FMO2-HF: Total energy	-53642.350031
FMO2-MP2: Total energy	-53801.132762

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.
-5.115	1.062	5.174	-3.208	-8.143	-0.017

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 : 0.014 / q_NPA : 0.007

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	-0.015	-0.012	2.444	-2.246	1.007	1.538	-1.528	-3.263	0.001
4	1	6	ILE	0	-0.017	0.014	3.663	0.110	0.172	0.031	0.101	-0.194	0.000
5	1	7	ASP	-1	-0.768	-0.829	6.824	-0.617	-0.617	0.000	0.000	0.000	0.000
6	1	8	TYR	0	0.065	0.020	9.331	0.050	0.050	0.000	0.000	0.000	0.000
7	1	9	THR	0	-0.032	-0.042	12.658	0.067	0.067	0.000	0.000	0.000	0.000
8	1	10	THR	0	-0.078	-0.051	14.485	0.077	0.077	0.000	0.000	0.000	0.000
9	1	11	HIS	1	0.789	0.887	16.130	0.434	0.434	0.000	0.000	0.000	0.000
10	1	12	SER	0	0.003	-0.001	17.270	0.030	0.030	0.000	0.000	0.000	0.000
11	1	13	ARG	1	0.855	0.934	18.536	0.280	0.280	0.000	0.000	0.000	0.000
12	1	14	GLU	-1	-0.811	-0.908	21.138	-0.280	-0.280	0.000	0.000	0.000	0.000
13	1	15	ILE	0	0.005	0.008	15.915	0.013	0.013	0.000	0.000	0.000	0.000
14	1	16	ASP	-1	-0.878	-0.955	19.781	-0.248	-0.248	0.000	0.000	0.000	0.000
15	1	17	ALA	0	-0.038	-0.015	21.780	0.019	0.019	0.000	0.000	0.000	0.000
16	1	18	GLU	-1	-0.752	-0.872	23.084	-0.149	-0.149	0.000	0.000	0.000	0.000
17	1	19	TYR	0	-0.021	-0.026	20.661	0.010	0.010	0.000	0.000	0.000	0.000
18	1	20	LEU	0	-0.050	-0.032	22.794	0.019	0.019	0.000	0.000	0.000	0.000
19	1	21	LYS	1	0.744	0.873	25.667	0.155	0.155	0.000	0.000	0.000	0.000
20	1	22	ILE	0	0.003	0.021	23.736	0.011	0.011	0.000	0.000	0.000	0.000
21	1	23	VAL	0	-0.024	-0.029	23.222	0.012	0.012	0.000	0.000	0.000	0.000
22	1	24	ARG	1	0.875	0.938	26.337	0.130	0.130	0.000	0.000	0.000	0.000
23	1	25	GLY	0	0.036	0.031	29.542	0.008	0.008	0.000	0.000	0.000	0.000
24	1	26	SER	0	-0.088	-0.047	31.201	0.003	0.003	0.000	0.000	0.000	0.000
25	1	27	ASP	-1	-0.807	-0.912	31.164	-0.112	-0.112	0.000	0.000	0.000	0.000
26	1	28	PRO	0	-0.021	0.002	32.150	-0.003	-0.003	0.000	0.000	0.000	0.000
27	1	29	ASP	-1	-0.901	-0.960	33.424	-0.088	-0.088	0.000	0.000	0.000	0.000
28	1	30	THR	0	-0.119	-0.070	27.155	-0.009	-0.009	0.000	0.000	0.000	0.000
29	1	31	THR	0	-0.010	-0.017	28.888	-0.005	-0.005	0.000	0.000	0.000	0.000
30	1	32	TRP	0	-0.034	-0.017	23.948	-0.007	-0.007	0.000	0.000	0.000	0.000
31	1	33	LEU	0	0.003	-0.007	19.860	-0.003	-0.003	0.000	0.000	0.000	0.000
32	1	34	ILE	0	0.017	0.024	18.381	-0.005	-0.005	0.000	0.000	0.000	0.000
33	1	35	ILE	0	-0.053	-0.020	13.892	-0.009	-0.009	0.000	0.000	0.000	0.000
34	1	36	SER	0	0.005	-0.036	14.905	-0.030	-0.030	0.000	0.000	0.000	0.000
35	1	37	PRO	0	-0.035	0.001	11.643	-0.014	-0.014	0.000	0.000	0.000	0.000
36	1	38	ASN	0	0.027	-0.011	13.718	0.005	0.005	0.000	0.000	0.000	0.000
37	1	39	ALA	0	-0.017	-0.024	15.290	-0.052	-0.052	0.000	0.000	0.000	0.000
38	1	40	LYS	1	0.761	0.881	15.317	0.423	0.423	0.000	0.000	0.000	0.000
39	1	41	LYS	1	0.800	0.887	9.215	1.102	1.102	0.000	0.000	0.000	0.000
40	1	42	GLU	-1	-0.738	-0.837	11.030	-0.551	-0.551	0.000	0.000	0.000	0.000
41	1	43	TYR	0	-0.055	-0.054	9.334	-0.014	-0.014	0.000	0.000	0.000	0.000
42	1	44	GLU	-1	-0.877	-0.941	13.742	-0.339	-0.339	0.000	0.000	0.000	0.000
43	1	45	PRO	0	-0.009	-0.025	17.508	-0.005	-0.005	0.000	0.000	0.000	0.000
44	1	46	GLU	-1	-0.812	-0.841	19.381	-0.283	-0.283	0.000	0.000	0.000	0.000
45	1	47	SER	0	0.007	-0.004	21.231	0.022	0.022	0.000	0.000	0.000	0.000
46	1	48	THR	0	-0.008	-0.018	23.139	-0.012	-0.012	0.000	0.000	0.000	0.000
47	1	49	GLY	0	0.032	0.029	25.869	0.006	0.006	0.000	0.000	0.000	0.000
48	1	50	SER	0	0.027	0.036	28.979	-0.002	-0.002	0.000	0.000	0.000	0.000
49	1	51	SER	0	-0.039	-0.031	31.551	0.006	0.006	0.000	0.000	0.000	0.000
50	1	52	PHE	0	0.029	-0.009	25.260	-0.008	-0.008	0.000	0.000	0.000	0.000
51	1	53	HIS	0	0.020	0.005	28.241	-0.004	-0.004	0.000	0.000	0.000	0.000
52	1	54	ASP	-1	-0.834	-0.895	29.214	-0.091	-0.091	0.000	0.000	0.000	0.000
53	1	55	PHE	0	-0.018	-0.005	21.135	-0.009	-0.009	0.000	0.000	0.000	0.000
54	1	56	LEU	0	-0.040	-0.024	23.835	-0.012	-0.012	0.000	0.000	0.000	0.000
55	1	57	GLN	0	-0.070	-0.041	25.133	0.006	0.006	0.000	0.000	0.000	0.000
56	1	58	LEU	0	-0.049	-0.021	24.472	-0.001	-0.001	0.000	0.000	0.000	0.000
57	1	59	PHE	0	-0.014	0.005	18.248	-0.021	-0.021	0.000	0.000	0.000	0.000
58	1	60	ASP	-1	-0.760	-0.844	18.928	-0.212	-0.212	0.000	0.000	0.000	0.000
59	1	61	GLU	-1	-0.825	-0.905	18.276	-0.139	-0.139	0.000	0.000	0.000	0.000
60	1	62	THR	0	-0.076	-0.064	17.661	-0.009	-0.009	0.000	0.000	0.000	0.000
61	1	63	LYS	1	0.749	0.840	14.445	0.235	0.235	0.000	0.000	0.000	0.000
62	1	64	VAL	0	-0.016	0.001	9.167	0.022	0.022	0.000	0.000	0.000	0.000
63	1	65	GLN	0	-0.022	-0.014	12.304	-0.050	-0.050	0.000	0.000	0.000	0.000
64	1	66	TYR	0	-0.016	-0.012	8.462	0.019	0.019	0.000	0.000	0.000	0.000
65	1	67	GLY	0	0.054	0.035	14.936	-0.002	-0.002	0.000	0.000	0.000	0.000
66	1	68	LEU	0	-0.066	-0.031	18.342	0.001	0.001	0.000	0.000	0.000	0.000
67	1	69	ALA	0	0.053	0.025	20.809	0.002	0.002	0.000	0.000	0.000	0.000
68	1	70	ARG	1	0.791	0.886	24.511	0.088	0.088	0.000	0.000	0.000	0.000
69	1	71	VAL	0	0.003	0.002	27.052	0.001	0.001	0.000	0.000	0.000	0.000
70	1	72	SER	0	0.021	0.018	29.815	0.004	0.004	0.000	0.000	0.000	0.000
71	1	73	PRO	0	-0.017	0.004	31.697	0.000	0.000	0.000	0.000	0.000	0.000
72	1	74	PRO	0	0.007	-0.021	33.400	0.003	0.003	0.000	0.000	0.000	0.000
73	1	75	GLY	0	0.004	0.007	36.914	0.003	0.003	0.000	0.000	0.000	0.000
74	1	76	SER	0	-0.089	-0.048	36.050	0.003	0.003	0.000	0.000	0.000	0.000
75	1	77	ASP	-1	-0.870	-0.924	36.713	-0.042	-0.042	0.000	0.000	0.000	0.000
76	1	78	VAL	0	-0.086	-0.027	32.949	-0.003	-0.003	0.000	0.000	0.000	0.000
77	1	79	GLU	-1	-0.800	-0.894	31.642	-0.074	-0.074	0.000	0.000	0.000	0.000
78	1	80	LYS	1	0.729	0.868	27.405	0.042	0.042	0.000	0.000	0.000	0.000
79	1	81	ILE	0	0.020	0.010	22.426	-0.004	-0.004	0.000	0.000	0.000	0.000
80	1	82	ILE	0	-0.011	0.001	21.568	0.008	0.008	0.000	0.000	0.000	0.000
81	1	83	ILE	0	-0.037	-0.016	15.475	-0.017	-0.017	0.000	0.000	0.000	0.000
82	1	84	ILE	0	0.021	0.008	17.352	0.019	0.019	0.000	0.000	0.000	0.000
83	1	85	GLY	0	-0.005	-0.014	13.083	-0.040	-0.040	0.000	0.000	0.000	0.000
84	1	86	TRP	0	-0.018	-0.006	13.829	0.041	0.041	0.000	0.000	0.000	0.000
85	1	87	CYS	0	-0.039	-0.050	10.942	-0.081	-0.081	0.000	0.000	0.000	0.000
86	1	88	PRO	0	0.057	0.068	12.944	0.048	0.048	0.000	0.000	0.000	0.000
87	1	89	ASP	-1	-0.829	-0.905	14.793	-0.044	-0.044	0.000	0.000	0.000	0.000
88	1	90	SER	0	-0.077	-0.058	15.562	0.013	0.013	0.000	0.000	0.000	0.000
89	1	91	ALA	0	0.010	0.039	12.581	-0.026	-0.026	0.000	0.000	0.000	0.000
90	1	92	PRO	0	-0.018	-0.008	11.395	0.045	0.045	0.000	0.000	0.000	0.000
91	1	93	LEU	0	0.030	0.012	8.924	-0.114	-0.114	0.000	0.000	0.000	0.000
92	1	94	LYS	1	0.940	0.968	5.700	1.114	1.114	0.000	0.000	0.000	0.000
93	1	95	THR	0	0.014	0.014	4.955	-0.395	-0.327	-0.001	-0.004	-0.063	0.000
94	1	96	ARG	1	0.960	0.969	6.728	0.031	0.031	0.000	0.000	0.000	0.000
95	1	97	ALA	0	-0.068	-0.036	5.024	0.072	0.072	0.000	0.000	0.000	0.000
96	1	98	SER	0	0.002	-0.011	2.355	-3.020	-0.719	2.428	-1.678	-3.051	-0.016
97	1	99	PHE	0	0.020	0.034	3.252	-0.054	-0.021	0.003	0.336	-0.372	-0.002
98	1	100	ALA	0	0.023	0.014	5.917	-0.003	-0.003	0.000	0.000	0.000	0.000
99	1	101	ALA	0	-0.003	-0.003	2.630	-0.322	-0.176	1.173	-0.358	-0.961	0.000
100	1	102	ASN	0	0.014	-0.006	3.884	-0.451	-0.137	0.002	-0.077	-0.239	0.000
101	1	103	PHE	0	0.039	0.035	6.259	0.101	0.101	0.000	0.000	0.000	0.000
102	1	104	ALA	0	0.019	0.015	7.524	0.046	0.046	0.000	0.000	0.000	0.000
103	1	105	ALA	0	-0.009	0.001	7.018	0.051	0.051	0.000	0.000	0.000	0.000
104	1	106	VAL	0	0.020	0.005	9.077	0.052	0.052	0.000	0.000	0.000	0.000
105	1	107	ALA	0	0.011	0.011	11.814	0.042	0.042	0.000	0.000	0.000	0.000
106	1	108	ASN	0	-0.071	-0.047	11.519	0.061	0.061	0.000	0.000	0.000	0.000
107	1	109	ASN	0	-0.082	-0.054	10.245	0.087	0.087	0.000	0.000	0.000	0.000
108	1	110	LEU	0	-0.014	0.013	13.577	0.000	0.000	0.000	0.000	0.000	0.000
109	1	111	PHE	0	0.020	0.011	15.547	0.024	0.024	0.000	0.000	0.000	0.000
110	1	112	LYS	1	0.871	0.936	16.964	0.198	0.198	0.000	0.000	0.000	0.000
111	1	113	GLY	0	0.025	0.012	19.052	0.003	0.003	0.000	0.000	0.000	0.000
112	1	114	TYR	0	-0.034	-0.015	15.937	0.005	0.005	0.000	0.000	0.000	0.000
113	1	115	HIS	0	0.025	0.020	21.768	0.003	0.003	0.000	0.000	0.000	0.000
114	1	116	VAL	0	-0.005	-0.003	21.622	0.012	0.012	0.000	0.000	0.000	0.000
115	1	117	GLN	0	-0.004	0.003	13.157	0.001	0.001	0.000	0.000	0.000	0.000
116	1	118	VAL	0	0.003	0.004	17.644	0.023	0.023	0.000	0.000	0.000	0.000
117	1	119	THR	0	-0.039	-0.024	13.257	-0.040	-0.040	0.000	0.000	0.000	0.000
118	1	120	ALA	0	0.016	0.012	15.350	0.023	0.023	0.000	0.000	0.000	0.000
119	1	121	ARG	1	0.650	0.800	15.648	-0.003	-0.003	0.000	0.000	0.000	0.000
120	1	122	ASP	-1	-0.762	-0.893	17.526	-0.049	-0.049	0.000	0.000	0.000	0.000
121	1	123	GLU	-1	-0.844	-0.950	21.291	-0.085	-0.085	0.000	0.000	0.000	0.000
122	1	124	ASP	-1	-0.931	-0.943	24.390	-0.025	-0.025	0.000	0.000	0.000	0.000
123	1	125	ASP	-1	-0.918	-0.957	19.530	-0.031	-0.031	0.000	0.000	0.000	0.000
124	1	126	LEU	0	-0.097	-0.056	20.207	-0.008	-0.008	0.000	0.000	0.000	0.000
125	1	127	ASP	-1	-0.733	-0.853	23.868	-0.039	-0.039	0.000	0.000	0.000	0.000
126	1	128	GLU	-1	-0.816	-0.914	27.263	-0.066	-0.066	0.000	0.000	0.000	0.000
127	1	129	ASN	0	-0.103	-0.062	29.094	0.001	0.001	0.000	0.000	0.000	0.000
128	1	130	GLU	-1	-0.814	-0.914	25.724	-0.012	-0.012	0.000	0.000	0.000	0.000
129	1	131	LEU	0	-0.015	-0.001	22.694	0.001	0.001	0.000	0.000	0.000	0.000
130	1	132	LEU	0	0.003	0.000	26.489	-0.001	-0.001	0.000	0.000	0.000	0.000
131	1	133	MET	0	-0.035	-0.004	29.373	0.003	0.003	0.000	0.000	0.000	0.000
132	1	134	LYS	1	0.832	0.903	22.723	0.025	0.025	0.000	0.000	0.000	0.000
133	1	135	ILE	0	0.032	0.012	26.007	0.001	0.001	0.000	0.000	0.000	0.000
134	1	136	SER	0	-0.007	-0.001	27.920	0.001	0.001	0.000	0.000	0.000	0.000
135	1	137	ASN	0	-0.067	-0.051	29.272	0.000	0.000	0.000	0.000	0.000	0.000
136	1	138	ALA	0	-0.023	0.018	26.122	0.005	0.005	0.000	0.000	0.000	0.000
137	1	139	ALA	0	0.007	0.007	25.906	0.001	0.001	0.000	0.000	0.000	0.000
138	1	140	GLY	0	0.008	-0.006	27.482	-0.005	-0.005	0.000	0.000	0.000	0.000
139	1	141	ALA	0	-0.013	0.003	22.569	-0.002	-0.002	0.000	0.000	0.000	0.000

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