FMO DATABASE

FMODB ID: YVNZ2

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	OptHSide
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	-1266174.852817
FMO2-HF: Nuclear repulsion	1212532.834703
FMO2-HF: Total energy	-53642.018114
FMO2-MP2: Total energy	-53800.817171

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.
-5.947	0.665	3.737	-3.033	-7.315	-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 : -0.007 / 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	-0.014	-0.009	2.888	-2.678	1.181	0.577	-1.634	-2.803	0.000
4	1	6	ILE	0	-0.011	0.017	3.855	0.166	0.278	0.013	0.034	-0.158	0.000
5	1	7	ASP	-1	-0.768	-0.863	6.827	-0.715	-0.715	0.000	0.000	0.000	0.000
6	1	8	TYR	0	0.068	0.021	9.592	0.081	0.081	0.000	0.000	0.000	0.000
7	1	9	THR	0	-0.025	-0.017	13.018	0.070	0.070	0.000	0.000	0.000	0.000
8	1	10	THR	0	-0.086	-0.052	14.450	0.089	0.089	0.000	0.000	0.000	0.000
9	1	11	HIS	1	0.803	0.885	16.493	0.466	0.466	0.000	0.000	0.000	0.000
10	1	12	SER	0	0.017	0.001	17.636	0.033	0.033	0.000	0.000	0.000	0.000
11	1	13	ARG	1	0.856	0.943	18.843	0.313	0.313	0.000	0.000	0.000	0.000
12	1	14	GLU	-1	-0.789	-0.897	21.340	-0.303	-0.303	0.000	0.000	0.000	0.000
13	1	15	ILE	0	0.007	0.001	16.034	0.016	0.016	0.000	0.000	0.000	0.000
14	1	16	ASP	-1	-0.897	-0.965	19.618	-0.296	-0.296	0.000	0.000	0.000	0.000
15	1	17	ALA	0	-0.066	-0.025	21.880	0.023	0.023	0.000	0.000	0.000	0.000
16	1	18	GLU	-1	-0.781	-0.882	23.049	-0.168	-0.168	0.000	0.000	0.000	0.000
17	1	19	TYR	0	-0.017	-0.021	20.853	0.012	0.012	0.000	0.000	0.000	0.000
18	1	20	LEU	0	-0.048	-0.031	22.980	0.021	0.021	0.000	0.000	0.000	0.000
19	1	21	LYS	1	0.797	0.895	25.898	0.176	0.176	0.000	0.000	0.000	0.000
20	1	22	ILE	0	0.010	0.013	24.161	0.013	0.013	0.000	0.000	0.000	0.000
21	1	23	VAL	0	-0.026	-0.020	23.303	0.012	0.012	0.000	0.000	0.000	0.000
22	1	24	ARG	1	0.869	0.937	26.510	0.154	0.154	0.000	0.000	0.000	0.000
23	1	25	GLY	0	0.021	0.020	29.869	0.010	0.010	0.000	0.000	0.000	0.000
24	1	26	SER	0	-0.088	-0.048	31.521	0.004	0.004	0.000	0.000	0.000	0.000
25	1	27	ASP	-1	-0.825	-0.916	31.854	-0.122	-0.122	0.000	0.000	0.000	0.000
26	1	28	PRO	0	-0.015	0.001	32.526	-0.004	-0.004	0.000	0.000	0.000	0.000
27	1	29	ASP	-1	-0.917	-0.951	33.832	-0.099	-0.099	0.000	0.000	0.000	0.000
28	1	30	THR	0	-0.106	-0.063	27.576	-0.008	-0.008	0.000	0.000	0.000	0.000
29	1	31	THR	0	-0.041	-0.030	28.975	-0.005	-0.005	0.000	0.000	0.000	0.000
30	1	32	TRP	0	-0.003	0.010	24.136	-0.008	-0.008	0.000	0.000	0.000	0.000
31	1	33	LEU	0	-0.010	-0.013	20.285	-0.002	-0.002	0.000	0.000	0.000	0.000
32	1	34	ILE	0	0.036	0.038	18.717	-0.010	-0.010	0.000	0.000	0.000	0.000
33	1	35	ILE	0	-0.066	-0.026	14.151	-0.008	-0.008	0.000	0.000	0.000	0.000
34	1	36	SER	0	0.008	-0.027	15.266	-0.033	-0.033	0.000	0.000	0.000	0.000
35	1	37	PRO	0	-0.020	-0.007	12.113	-0.014	-0.014	0.000	0.000	0.000	0.000
36	1	38	ASN	0	0.013	-0.022	14.249	0.010	0.010	0.000	0.000	0.000	0.000
37	1	39	ALA	0	0.009	-0.009	15.634	-0.044	-0.044	0.000	0.000	0.000	0.000
38	1	40	LYS	1	0.818	0.920	15.853	0.411	0.411	0.000	0.000	0.000	0.000
39	1	41	LYS	1	0.821	0.894	9.144	0.985	0.985	0.000	0.000	0.000	0.000
40	1	42	GLU	-1	-0.798	-0.870	11.272	-0.623	-0.623	0.000	0.000	0.000	0.000
41	1	43	TYR	0	-0.065	-0.046	9.610	0.004	0.004	0.000	0.000	0.000	0.000
42	1	44	GLU	-1	-0.884	-0.946	14.121	-0.361	-0.361	0.000	0.000	0.000	0.000
43	1	45	PRO	0	-0.023	-0.025	17.788	-0.002	-0.002	0.000	0.000	0.000	0.000
44	1	46	GLU	-1	-0.807	-0.863	19.559	-0.286	-0.286	0.000	0.000	0.000	0.000
45	1	47	SER	0	0.008	-0.006	21.453	0.023	0.023	0.000	0.000	0.000	0.000
46	1	48	THR	0	-0.014	-0.018	23.481	-0.013	-0.013	0.000	0.000	0.000	0.000
47	1	49	GLY	0	0.043	0.024	26.159	0.006	0.006	0.000	0.000	0.000	0.000
48	1	50	SER	0	0.040	0.034	29.225	-0.003	-0.003	0.000	0.000	0.000	0.000
49	1	51	SER	0	-0.036	-0.025	31.752	0.005	0.005	0.000	0.000	0.000	0.000
50	1	52	PHE	0	0.043	0.001	25.370	-0.008	-0.008	0.000	0.000	0.000	0.000
51	1	53	HIS	0	0.011	-0.006	28.314	-0.004	-0.004	0.000	0.000	0.000	0.000
52	1	54	ASP	-1	-0.861	-0.919	29.422	-0.103	-0.103	0.000	0.000	0.000	0.000
53	1	55	PHE	0	-0.035	-0.017	21.440	-0.009	-0.009	0.000	0.000	0.000	0.000
54	1	56	LEU	0	-0.038	-0.023	24.076	-0.012	-0.012	0.000	0.000	0.000	0.000
55	1	57	GLN	0	-0.037	-0.013	24.800	0.000	0.000	0.000	0.000	0.000	0.000
56	1	58	LEU	0	-0.055	-0.028	24.422	0.000	0.000	0.000	0.000	0.000	0.000
57	1	59	PHE	0	-0.019	0.001	18.503	-0.022	-0.022	0.000	0.000	0.000	0.000
58	1	60	ASP	-1	-0.756	-0.847	18.843	-0.210	-0.210	0.000	0.000	0.000	0.000
59	1	61	GLU	-1	-0.877	-0.936	18.420	-0.131	-0.131	0.000	0.000	0.000	0.000
60	1	62	THR	0	-0.093	-0.074	17.719	0.004	0.004	0.000	0.000	0.000	0.000
61	1	63	LYS	1	0.768	0.860	14.700	0.246	0.246	0.000	0.000	0.000	0.000
62	1	64	VAL	0	-0.009	0.004	9.505	0.021	0.021	0.000	0.000	0.000	0.000
63	1	65	GLN	0	-0.031	-0.013	12.747	-0.047	-0.047	0.000	0.000	0.000	0.000
64	1	66	TYR	0	0.005	-0.002	8.795	0.010	0.010	0.000	0.000	0.000	0.000
65	1	67	GLY	0	0.040	0.034	15.320	0.001	0.001	0.000	0.000	0.000	0.000
66	1	68	LEU	0	-0.074	-0.029	18.857	-0.001	-0.001	0.000	0.000	0.000	0.000
67	1	69	ALA	0	0.048	0.019	21.096	0.004	0.004	0.000	0.000	0.000	0.000
68	1	70	ARG	1	0.828	0.914	24.750	0.109	0.109	0.000	0.000	0.000	0.000
69	1	71	VAL	0	0.013	-0.002	27.194	0.003	0.003	0.000	0.000	0.000	0.000
70	1	72	SER	0	0.041	0.035	29.941	0.003	0.003	0.000	0.000	0.000	0.000
71	1	73	PRO	0	-0.023	0.003	31.479	0.001	0.001	0.000	0.000	0.000	0.000
72	1	74	PRO	0	0.032	0.002	33.672	0.002	0.002	0.000	0.000	0.000	0.000
73	1	75	GLY	0	-0.002	-0.004	37.292	0.003	0.003	0.000	0.000	0.000	0.000
74	1	76	SER	0	-0.118	-0.055	36.265	0.003	0.003	0.000	0.000	0.000	0.000
75	1	77	ASP	-1	-0.856	-0.924	37.691	-0.055	-0.055	0.000	0.000	0.000	0.000
76	1	78	VAL	0	-0.103	-0.046	32.920	-0.004	-0.004	0.000	0.000	0.000	0.000
77	1	79	GLU	-1	-0.825	-0.907	31.681	-0.093	-0.093	0.000	0.000	0.000	0.000
78	1	80	LYS	1	0.754	0.867	27.641	0.063	0.063	0.000	0.000	0.000	0.000
79	1	81	ILE	0	0.029	0.011	22.593	-0.005	-0.005	0.000	0.000	0.000	0.000
80	1	82	ILE	0	-0.009	0.015	21.746	0.006	0.006	0.000	0.000	0.000	0.000
81	1	83	ILE	0	-0.044	-0.020	15.892	-0.017	-0.017	0.000	0.000	0.000	0.000
82	1	84	ILE	0	0.002	-0.006	17.586	0.017	0.017	0.000	0.000	0.000	0.000
83	1	85	GLY	0	0.003	-0.010	13.430	-0.044	-0.044	0.000	0.000	0.000	0.000
84	1	86	TRP	0	-0.026	-0.010	14.148	0.039	0.039	0.000	0.000	0.000	0.000
85	1	87	CYS	0	-0.054	-0.050	10.845	-0.079	-0.079	0.000	0.000	0.000	0.000
86	1	88	PRO	0	0.063	0.065	13.012	0.045	0.045	0.000	0.000	0.000	0.000
87	1	89	ASP	-1	-0.809	-0.898	14.386	-0.040	-0.040	0.000	0.000	0.000	0.000
88	1	90	SER	0	-0.051	-0.035	15.306	0.017	0.017	0.000	0.000	0.000	0.000
89	1	91	ALA	0	0.027	0.053	12.551	-0.021	-0.021	0.000	0.000	0.000	0.000
90	1	92	PRO	0	-0.005	-0.007	10.766	0.055	0.055	0.000	0.000	0.000	0.000
91	1	93	LEU	0	0.024	0.012	9.100	-0.069	-0.069	0.000	0.000	0.000	0.000
92	1	94	LYS	1	0.951	0.963	5.832	0.438	0.438	0.000	0.000	0.000	0.000
93	1	95	THR	0	0.022	0.015	5.009	-0.306	-0.247	-0.001	-0.004	-0.054	0.000
94	1	96	ARG	1	0.947	0.968	6.853	-0.026	-0.026	0.000	0.000	0.000	0.000
95	1	97	ALA	0	-0.083	-0.037	5.002	0.070	0.070	0.000	0.000	0.000	0.000
96	1	98	SER	0	-0.001	-0.013	2.227	-3.057	-0.654	2.417	-1.819	-3.001	-0.016
97	1	99	PHE	0	0.037	0.043	3.121	0.381	-0.051	-0.015	0.724	-0.277	-0.001
98	1	100	ALA	0	0.029	0.022	6.105	-0.016	-0.016	0.000	0.000	0.000	0.000
99	1	101	ALA	0	-0.017	-0.011	2.714	-0.505	-0.136	0.746	-0.286	-0.828	0.000
100	1	102	ASN	0	0.014	-0.024	3.896	-0.371	-0.129	0.000	-0.048	-0.194	0.000
101	1	103	PHE	0	0.037	0.036	6.466	0.091	0.091	0.000	0.000	0.000	0.000
102	1	104	ALA	0	0.025	0.019	7.881	0.053	0.053	0.000	0.000	0.000	0.000
103	1	105	ALA	0	-0.006	0.004	7.145	0.060	0.060	0.000	0.000	0.000	0.000
104	1	106	VAL	0	0.021	0.009	9.213	0.063	0.063	0.000	0.000	0.000	0.000
105	1	107	ALA	0	0.024	0.021	11.975	0.051	0.051	0.000	0.000	0.000	0.000
106	1	108	ASN	0	-0.077	-0.047	11.755	0.079	0.079	0.000	0.000	0.000	0.000
107	1	109	ASN	0	-0.094	-0.067	10.449	0.098	0.098	0.000	0.000	0.000	0.000
108	1	110	LEU	0	-0.013	0.015	13.726	0.010	0.010	0.000	0.000	0.000	0.000
109	1	111	PHE	0	0.016	0.012	15.528	0.030	0.030	0.000	0.000	0.000	0.000
110	1	112	LYS	1	0.884	0.937	17.012	0.255	0.255	0.000	0.000	0.000	0.000
111	1	113	GLY	0	0.002	0.002	19.041	0.007	0.007	0.000	0.000	0.000	0.000
112	1	114	TYR	0	-0.022	-0.005	16.255	0.006	0.006	0.000	0.000	0.000	0.000
113	1	115	HIS	0	0.016	0.011	21.854	0.003	0.003	0.000	0.000	0.000	0.000
114	1	116	VAL	0	0.000	-0.002	22.014	0.012	0.012	0.000	0.000	0.000	0.000
115	1	117	GLN	0	-0.020	0.001	13.321	0.002	0.002	0.000	0.000	0.000	0.000
116	1	118	VAL	0	0.006	0.004	18.243	0.022	0.022	0.000	0.000	0.000	0.000
117	1	119	THR	0	-0.040	-0.025	13.489	-0.043	-0.043	0.000	0.000	0.000	0.000
118	1	120	ALA	0	0.006	0.004	15.784	0.024	0.024	0.000	0.000	0.000	0.000
119	1	121	ARG	1	0.688	0.811	15.606	0.007	0.007	0.000	0.000	0.000	0.000
120	1	122	ASP	-1	-0.797	-0.914	17.494	-0.055	-0.055	0.000	0.000	0.000	0.000
121	1	123	GLU	-1	-0.834	-0.942	21.086	-0.096	-0.096	0.000	0.000	0.000	0.000
122	1	124	ASP	-1	-0.945	-0.946	24.308	-0.036	-0.036	0.000	0.000	0.000	0.000
123	1	125	ASP	-1	-0.917	-0.949	19.544	-0.050	-0.050	0.000	0.000	0.000	0.000
124	1	126	LEU	0	-0.128	-0.070	20.393	-0.010	-0.010	0.000	0.000	0.000	0.000
125	1	127	ASP	-1	-0.755	-0.876	24.067	-0.051	-0.051	0.000	0.000	0.000	0.000
126	1	128	GLU	-1	-0.830	-0.924	27.630	-0.078	-0.078	0.000	0.000	0.000	0.000
127	1	129	ASN	0	-0.059	-0.041	29.384	0.000	0.000	0.000	0.000	0.000	0.000
128	1	130	GLU	-1	-0.824	-0.911	25.882	-0.034	-0.034	0.000	0.000	0.000	0.000
129	1	131	LEU	0	-0.002	-0.005	23.123	0.000	0.000	0.000	0.000	0.000	0.000
130	1	132	LEU	0	0.001	0.002	26.866	-0.002	-0.002	0.000	0.000	0.000	0.000
131	1	133	MET	0	-0.032	-0.003	29.455	0.004	0.004	0.000	0.000	0.000	0.000
132	1	134	LYS	1	0.840	0.908	22.899	0.049	0.049	0.000	0.000	0.000	0.000
133	1	135	ILE	0	0.012	0.007	26.160	0.000	0.000	0.000	0.000	0.000	0.000
134	1	136	SER	0	0.031	0.018	28.055	0.000	0.000	0.000	0.000	0.000	0.000
135	1	137	ASN	0	-0.098	-0.050	29.414	0.002	0.002	0.000	0.000	0.000	0.000
136	1	138	ALA	0	-0.024	0.012	26.117	0.004	0.004	0.000	0.000	0.000	0.000
137	1	139	ALA	0	0.004	0.002	26.277	0.003	0.003	0.000	0.000	0.000	0.000
138	1	140	GLY	0	0.000	-0.012	27.443	-0.006	-0.006	0.000	0.000	0.000	0.000
139	1	141	ALA	0	-0.004	0.009	22.828	-0.005	-0.005	0.000	0.000	0.000	0.000

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