FMO DATABASE

FMODB ID: QYQ1Y

Calculation Name: 1HIA-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1HIA

Chain ID: B

ChEMBL ID:

UniProt ID: P80302

Base Structure: X-ray

Registration Date: 2023-09-20

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	147
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1290629.500785
FMO2-HF: Nuclear repulsion	1231305.562465
FMO2-HF: Total energy	-59323.93832
FMO2-MP2: Total energy	-59489.667849

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(B:96:GLY)

Summations of interaction energy for fragment #1(B:96:GLY)

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.
-6.074	-3.541	0.007	-1.225	-1.314	-0.002

Interaction energy analysis for fragmet #1(B:96:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.019 / q_NPA : -0.027

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	B	98	ASP	-1	-0.822	-0.888	3.026	0.551	2.757	0.005	-1.108	-1.103	-0.002
4	B	99	TYR	0	0.010	0.002	3.979	-1.613	-1.286	0.002	-0.117	-0.211	0.000
5	B	100	SER	0	0.011	-0.014	6.700	0.034	0.034	0.000	0.000	0.000	0.000
6	B	101	HIS	0	-0.008	0.009	9.086	-0.048	-0.048	0.000	0.000	0.000	0.000
7	B	102	ASP	-1	-0.846	-0.861	9.684	-0.546	-0.546	0.000	0.000	0.000	0.000
8	B	103	LEU	0	-0.012	0.013	11.412	0.025	0.025	0.000	0.000	0.000	0.000
9	B	104	MET	0	-0.020	-0.009	14.864	0.011	0.011	0.000	0.000	0.000	0.000
10	B	105	LEU	0	0.014	0.020	16.999	0.007	0.007	0.000	0.000	0.000	0.000
11	B	106	LEU	0	0.003	-0.003	19.793	0.000	0.000	0.000	0.000	0.000	0.000
12	B	107	ARG	1	0.911	0.959	23.027	0.063	0.063	0.000	0.000	0.000	0.000
13	B	108	LEU	0	0.003	0.006	26.702	-0.002	-0.002	0.000	0.000	0.000	0.000
14	B	109	GLN	0	-0.018	-0.015	29.488	0.009	0.009	0.000	0.000	0.000	0.000
15	B	110	SER	0	-0.011	-0.010	32.208	0.004	0.004	0.000	0.000	0.000	0.000
16	B	111	PRO	0	0.019	0.001	33.472	-0.004	-0.004	0.000	0.000	0.000	0.000
17	B	112	ALA	0	0.054	0.040	32.704	0.001	0.001	0.000	0.000	0.000	0.000
18	B	113	LYS	1	0.851	0.920	34.773	0.049	0.049	0.000	0.000	0.000	0.000
19	B	114	ILE	0	0.062	0.035	35.106	-0.002	-0.002	0.000	0.000	0.000	0.000
20	B	115	THR	0	-0.066	-0.036	38.235	0.004	0.004	0.000	0.000	0.000	0.000
21	B	116	ASP	-1	-0.811	-0.913	38.829	-0.051	-0.051	0.000	0.000	0.000	0.000
22	B	117	ALA	0	0.003	0.015	37.268	-0.001	-0.001	0.000	0.000	0.000	0.000
23	B	118	VAL	0	-0.024	0.000	33.616	-0.005	-0.005	0.000	0.000	0.000	0.000
24	B	119	LYS	1	0.845	0.901	33.817	0.063	0.063	0.000	0.000	0.000	0.000
25	B	120	VAL	0	0.011	0.007	30.709	-0.005	-0.005	0.000	0.000	0.000	0.000
26	B	121	LEU	0	0.017	0.013	27.184	0.001	0.001	0.000	0.000	0.000	0.000
27	B	122	GLU	-1	-0.928	-0.965	29.099	-0.055	-0.055	0.000	0.000	0.000	0.000
28	B	123	LEU	0	0.024	0.012	24.197	-0.005	-0.005	0.000	0.000	0.000	0.000
29	B	124	PRO	0	-0.025	-0.003	24.203	0.006	0.006	0.000	0.000	0.000	0.000
30	B	125	THR	0	0.011	-0.019	27.472	0.004	0.004	0.000	0.000	0.000	0.000
31	B	127	GLN	0	-0.065	-0.031	29.012	0.008	0.008	0.000	0.000	0.000	0.000
32	B	128	GLU	-1	-0.766	-0.876	24.089	-0.014	-0.014	0.000	0.000	0.000	0.000
33	B	129	PRO	0	-0.030	0.008	23.625	0.000	0.000	0.000	0.000	0.000	0.000
34	B	130	GLU	-1	-0.873	-0.930	26.444	-0.031	-0.031	0.000	0.000	0.000	0.000
35	B	132	LEU	0	-0.005	-0.011	23.553	-0.008	-0.008	0.000	0.000	0.000	0.000
36	B	133	GLY	0	-0.025	-0.011	27.162	0.006	0.006	0.000	0.000	0.000	0.000
37	B	134	SER	0	-0.053	-0.031	27.758	-0.004	-0.004	0.000	0.000	0.000	0.000
38	B	135	THR	0	-0.014	-0.003	28.429	-0.007	-0.007	0.000	0.000	0.000	0.000
39	B	136	CYS	0	-0.067	-0.020	25.499	0.003	0.003	0.000	0.000	0.000	0.000
40	B	137	GLU	-1	-0.840	-0.912	27.632	-0.098	-0.098	0.000	0.000	0.000	0.000
41	B	138	ALA	0	0.012	0.012	23.349	-0.002	-0.002	0.000	0.000	0.000	0.000
42	B	139	SER	0	-0.005	-0.018	24.805	0.008	0.008	0.000	0.000	0.000	0.000
43	B	140	GLY	0	0.005	0.004	24.347	-0.012	-0.012	0.000	0.000	0.000	0.000
44	B	141	TRP	0	-0.046	-0.030	24.503	0.013	0.013	0.000	0.000	0.000	0.000
45	B	142	GLY	0	-0.004	0.001	22.324	-0.003	-0.003	0.000	0.000	0.000	0.000
46	B	143	SER	0	-0.060	-0.048	22.214	0.023	0.023	0.000	0.000	0.000	0.000
47	B	144	ILE	0	0.004	-0.010	23.950	-0.005	-0.005	0.000	0.000	0.000	0.000
48	B	145	GLU	-1	-0.976	-0.957	26.036	-0.137	-0.137	0.000	0.000	0.000	0.000
49	B	146	PRO	0	0.011	0.001	22.980	-0.019	-0.019	0.000	0.000	0.000	0.000
50	B	147	GLY	0	0.089	0.062	20.592	-0.035	-0.035	0.000	0.000	0.000	0.000
51	B	147	PRO	0	-0.093	-0.072	17.950	0.003	0.003	0.000	0.000	0.000	0.000
52	B	148	ASP	-1	-0.965	-0.991	19.794	-0.218	-0.218	0.000	0.000	0.000	0.000
53	B	148	ASP	-1	-0.894	-0.947	22.847	-0.186	-0.186	0.000	0.000	0.000	0.000
54	B	149	PHE	0	-0.021	-0.021	18.331	-0.023	-0.023	0.000	0.000	0.000	0.000
55	B	150	GLU	-1	-0.937	-0.968	24.395	-0.114	-0.114	0.000	0.000	0.000	0.000
56	B	151	PHE	0	-0.046	-0.024	21.783	-0.009	-0.009	0.000	0.000	0.000	0.000
57	B	152	PRO	0	-0.003	0.023	27.362	0.009	0.009	0.000	0.000	0.000	0.000
58	B	153	ASP	-1	-0.907	-0.956	29.925	-0.107	-0.107	0.000	0.000	0.000	0.000
59	B	154	GLU	-1	-0.974	-0.992	32.358	-0.101	-0.101	0.000	0.000	0.000	0.000
60	B	155	ILE	0	-0.052	-0.009	28.341	-0.006	-0.006	0.000	0.000	0.000	0.000
61	B	156	GLN	0	-0.008	-0.007	27.930	0.011	0.011	0.000	0.000	0.000	0.000
62	B	157	CYS	0	-0.028	-0.028	28.608	-0.007	-0.007	0.000	0.000	0.000	0.000
63	B	158	VAL	0	-0.012	-0.003	25.766	0.006	0.006	0.000	0.000	0.000	0.000
64	B	159	GLN	0	-0.041	-0.021	27.902	0.001	0.001	0.000	0.000	0.000	0.000
65	B	160	LEU	0	-0.047	-0.011	23.338	0.000	0.000	0.000	0.000	0.000	0.000
66	B	161	THR	0	-0.026	-0.015	26.197	0.010	0.010	0.000	0.000	0.000	0.000
67	B	162	LEU	0	0.035	0.018	21.991	-0.013	-0.013	0.000	0.000	0.000	0.000
68	B	163	LEU	0	-0.024	-0.021	22.023	0.014	0.014	0.000	0.000	0.000	0.000
69	B	164	GLN	0	0.027	0.013	22.116	-0.001	-0.001	0.000	0.000	0.000	0.000
70	B	165	ASN	0	0.043	-0.010	16.654	-0.026	-0.026	0.000	0.000	0.000	0.000
71	B	166	THR	0	-0.023	-0.013	17.661	-0.017	-0.017	0.000	0.000	0.000	0.000
72	B	167	PHE	0	-0.001	-0.006	19.358	-0.005	-0.005	0.000	0.000	0.000	0.000
73	B	168	CYS	0	-0.004	0.034	15.454	-0.053	-0.053	0.000	0.000	0.000	0.000
74	B	169	ALA	0	-0.031	-0.022	14.546	-0.038	-0.038	0.000	0.000	0.000	0.000
75	B	170	ASP	-1	-0.962	-0.971	15.277	-0.067	-0.067	0.000	0.000	0.000	0.000
76	B	171	ALA	0	-0.033	-0.001	16.655	-0.013	-0.013	0.000	0.000	0.000	0.000
77	B	172	HIS	0	-0.005	-0.002	11.641	-0.073	-0.073	0.000	0.000	0.000	0.000
78	B	173	PRO	0	-0.024	-0.003	9.000	0.104	0.104	0.000	0.000	0.000	0.000
79	B	174	ASP	-1	-0.876	-0.941	6.132	-2.138	-2.138	0.000	0.000	0.000	0.000
80	B	175	LYS	1	0.799	0.887	7.412	-1.097	-1.097	0.000	0.000	0.000	0.000
81	B	176	VAL	0	0.029	0.005	9.488	-0.137	-0.137	0.000	0.000	0.000	0.000
82	B	177	THR	0	-0.029	-0.036	10.729	0.037	0.037	0.000	0.000	0.000	0.000
83	B	178	GLU	-1	-0.910	-0.967	13.481	0.145	0.145	0.000	0.000	0.000	0.000
84	B	179	SER	0	-0.046	-0.017	13.558	-0.014	-0.014	0.000	0.000	0.000	0.000
85	B	180	MET	0	-0.040	0.016	9.092	-0.051	-0.051	0.000	0.000	0.000	0.000
86	B	181	LEU	0	-0.002	0.006	15.202	0.039	0.039	0.000	0.000	0.000	0.000
87	B	183	ALA	0	0.008	0.007	18.645	0.029	0.029	0.000	0.000	0.000	0.000
88	B	184	GLY	0	0.076	0.033	20.576	-0.028	-0.028	0.000	0.000	0.000	0.000
89	B	184	TYR	0	0.003	-0.007	23.185	0.024	0.024	0.000	0.000	0.000	0.000
90	B	185	LEU	0	0.043	0.028	23.461	-0.005	-0.005	0.000	0.000	0.000	0.000
91	B	186	PRO	0	-0.042	-0.027	25.899	-0.005	-0.005	0.000	0.000	0.000	0.000
92	B	187	GLY	0	0.048	0.036	25.465	0.000	0.000	0.000	0.000	0.000	0.000
93	B	188	GLY	0	-0.048	-0.030	26.022	0.012	0.012	0.000	0.000	0.000	0.000
94	B	188	LYS	1	0.802	0.899	26.366	0.111	0.111	0.000	0.000	0.000	0.000
95	B	189	ASP	-1	-0.794	-0.873	20.040	-0.267	-0.267	0.000	0.000	0.000	0.000
96	B	190	THR	0	0.002	0.030	19.591	0.014	0.014	0.000	0.000	0.000	0.000
97	B	191	CYS	0	-0.029	0.031	19.237	-0.033	-0.033	0.000	0.000	0.000	0.000
98	B	192	MET	0	0.003	-0.026	14.262	-0.026	-0.026	0.000	0.000	0.000	0.000
99	B	193	GLY	0	0.019	0.004	18.117	0.033	0.033	0.000	0.000	0.000	0.000
100	B	194	ASP	-1	-0.776	-0.884	19.683	-0.205	-0.205	0.000	0.000	0.000	0.000
101	B	195	SER	0	-0.052	-0.035	14.858	0.021	0.021	0.000	0.000	0.000	0.000
102	B	196	GLY	0	-0.041	-0.017	17.330	0.015	0.015	0.000	0.000	0.000	0.000
103	B	197	GLY	0	0.000	0.011	18.727	0.029	0.029	0.000	0.000	0.000	0.000
104	B	198	PRO	0	-0.048	-0.015	21.006	-0.010	-0.010	0.000	0.000	0.000	0.000
105	B	199	LEU	0	0.004	0.004	20.987	-0.001	-0.001	0.000	0.000	0.000	0.000
106	B	200	ILE	0	0.006	-0.017	23.634	0.011	0.011	0.000	0.000	0.000	0.000
107	B	202	ASN	0	-0.004	-0.038	28.067	0.001	0.001	0.000	0.000	0.000	0.000
108	B	203	GLY	0	-0.011	0.003	31.378	0.005	0.005	0.000	0.000	0.000	0.000
109	B	208	MET	0	-0.035	0.019	28.356	0.002	0.002	0.000	0.000	0.000	0.000
110	B	209	TRP	0	-0.024	-0.016	22.993	-0.002	-0.002	0.000	0.000	0.000	0.000
111	B	210	GLN	0	-0.001	-0.038	23.767	0.007	0.007	0.000	0.000	0.000	0.000
112	B	211	GLY	0	0.026	0.003	20.195	0.005	0.005	0.000	0.000	0.000	0.000
113	B	212	ILE	0	-0.021	0.001	16.729	0.011	0.011	0.000	0.000	0.000	0.000
114	B	213	THR	0	0.020	0.004	17.130	-0.010	-0.010	0.000	0.000	0.000	0.000
115	B	214	SER	0	-0.049	-0.037	11.719	-0.032	-0.032	0.000	0.000	0.000	0.000
116	B	215	TRP	0	0.031	-0.003	9.945	-0.110	-0.110	0.000	0.000	0.000	0.000
117	B	216	GLY	0	0.067	0.018	12.847	0.093	0.093	0.000	0.000	0.000	0.000
118	B	217	HIS	0	-0.059	-0.020	13.440	-0.089	-0.089	0.000	0.000	0.000	0.000
119	B	218	THR	0	-0.007	-0.012	15.694	-0.002	-0.002	0.000	0.000	0.000	0.000
120	B	219	PRO	0	-0.002	0.009	17.193	-0.013	-0.013	0.000	0.000	0.000	0.000
121	B	221	GLY	0	0.016	-0.001	20.377	0.025	0.025	0.000	0.000	0.000	0.000
122	B	221	SER	0	-0.044	-0.029	20.435	0.029	0.029	0.000	0.000	0.000	0.000
123	B	222	ALA	0	0.010	-0.006	22.407	0.000	0.000	0.000	0.000	0.000	0.000
124	B	223	ASN	0	-0.115	-0.074	23.021	0.001	0.001	0.000	0.000	0.000	0.000
125	B	224	LYS	1	0.845	0.931	17.047	0.231	0.231	0.000	0.000	0.000	0.000
126	B	225	PRO	0	-0.014	0.003	19.146	-0.014	-0.014	0.000	0.000	0.000	0.000
127	B	226	SER	0	0.045	0.000	16.512	-0.050	-0.050	0.000	0.000	0.000	0.000
128	B	227	ILE	0	-0.019	-0.027	12.334	0.064	0.064	0.000	0.000	0.000	0.000
129	B	228	TYR	0	-0.002	-0.011	15.347	-0.027	-0.027	0.000	0.000	0.000	0.000
130	B	229	THR	0	-0.020	-0.029	13.791	0.023	0.023	0.000	0.000	0.000	0.000
131	B	230	LYS	1	0.815	0.897	15.743	0.025	0.025	0.000	0.000	0.000	0.000
132	B	231	LEU	0	0.035	0.018	18.541	0.019	0.019	0.000	0.000	0.000	0.000
133	B	232	ILE	0	0.016	0.004	20.607	0.010	0.010	0.000	0.000	0.000	0.000
134	B	233	PHE	0	-0.078	-0.039	16.759	0.016	0.016	0.000	0.000	0.000	0.000
135	B	234	TYR	0	-0.008	-0.038	13.809	0.004	0.004	0.000	0.000	0.000	0.000
136	B	235	LEU	0	0.011	0.014	20.276	-0.005	-0.005	0.000	0.000	0.000	0.000
137	B	236	ASP	-1	-0.877	-0.936	23.978	0.004	0.004	0.000	0.000	0.000	0.000
138	B	237	TRP	0	0.044	0.023	18.009	-0.006	-0.006	0.000	0.000	0.000	0.000
139	B	238	ILE	0	-0.018	0.001	21.238	-0.009	-0.009	0.000	0.000	0.000	0.000
140	B	239	ASP	-1	-0.868	-0.938	23.359	-0.034	-0.034	0.000	0.000	0.000	0.000
141	B	240	ASP	-1	-0.934	-0.952	24.304	0.008	0.008	0.000	0.000	0.000	0.000
142	B	241	THR	0	-0.069	-0.049	21.956	-0.001	-0.001	0.000	0.000	0.000	0.000
143	B	242	ILE	0	-0.065	-0.038	24.587	-0.003	-0.003	0.000	0.000	0.000	0.000
144	B	243	THR	0	-0.077	-0.047	27.540	0.001	0.001	0.000	0.000	0.000	0.000
145	B	244	GLU	-1	-0.918	-0.953	26.713	0.001	0.001	0.000	0.000	0.000	0.000
146	B	245	ASN	0	-0.158	-0.064	25.281	-0.006	-0.006	0.000	0.000	0.000	0.000
147	B	246	PRO	0	-0.026	-0.017	28.467	-0.011	-0.011	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:96:GLY)