FMO DATABASE

FMODB ID: YZGQ2

Calculation Name: 1HTM-B-Xray372

Preferred Name: Hemagglutinin

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1HTM

Chain ID: B

ChEMBL ID: CHEMBL1932897

UniProt ID: P03437

Base Structure: X-ray

Registration Date: 2023-09-19

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

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	113
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-762993.862664
FMO2-HF: Nuclear repulsion	715356.499568
FMO2-HF: Total energy	-47637.363096
FMO2-MP2: Total energy	-47774.593356

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:40:SER)

Summations of interaction energy for fragment #1(B:40:SER)

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.
-4.405	-0.915	3.003	-3.171	-3.322	0.004

Interaction energy analysis for fragmet #1(B:40:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.050 / q_NPA : 0.000

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	42	GLN	0	0.074	0.044	3.703	-1.701	0.351	0.011	-0.946	-1.117	0.004
4	B	43	ALA	0	0.058	0.022	2.121	-2.794	-2.460	2.985	-1.707	-1.612	-0.001
5	B	44	ALA	0	-0.032	-0.009	3.492	-1.010	0.001	0.008	-0.512	-0.507	0.001
6	B	45	ILE	0	0.018	-0.006	5.245	0.089	0.182	-0.001	-0.006	-0.086	0.000
7	B	46	ASP	-1	-0.870	-0.924	6.780	1.607	1.607	0.000	0.000	0.000	0.000
8	B	47	GLN	0	-0.037	-0.030	5.909	-0.430	-0.430	0.000	0.000	0.000	0.000
9	B	48	ILE	0	-0.075	-0.019	9.138	-0.047	-0.047	0.000	0.000	0.000	0.000
10	B	49	ASN	0	0.017	-0.009	11.012	-0.063	-0.063	0.000	0.000	0.000	0.000
11	B	50	GLY	0	0.039	0.039	11.876	-0.007	-0.007	0.000	0.000	0.000	0.000
12	B	51	LYS	1	0.867	0.913	13.053	-0.003	-0.003	0.000	0.000	0.000	0.000
13	B	52	LEU	0	0.000	-0.012	14.955	-0.033	-0.033	0.000	0.000	0.000	0.000
14	B	53	ASN	0	0.046	0.025	16.106	-0.039	-0.039	0.000	0.000	0.000	0.000
15	B	54	ARG	1	0.941	0.982	15.473	-0.182	-0.182	0.000	0.000	0.000	0.000
16	B	55	VAL	0	-0.062	-0.029	19.286	-0.015	-0.015	0.000	0.000	0.000	0.000
17	B	56	ILE	0	0.012	0.039	20.878	-0.016	-0.016	0.000	0.000	0.000	0.000
18	B	57	GLU	-1	-0.816	-0.927	21.263	0.171	0.171	0.000	0.000	0.000	0.000
19	B	58	LYS	1	0.924	0.960	23.728	-0.054	-0.054	0.000	0.000	0.000	0.000
20	B	59	THR	0	-0.103	-0.072	25.263	-0.009	-0.009	0.000	0.000	0.000	0.000
21	B	60	ASN	0	0.043	0.022	25.911	-0.016	-0.016	0.000	0.000	0.000	0.000
22	B	61	GLU	-1	-0.896	-0.944	28.391	0.091	0.091	0.000	0.000	0.000	0.000
23	B	62	LYS	1	0.866	0.936	29.885	-0.040	-0.040	0.000	0.000	0.000	0.000
24	B	63	PHE	0	0.033	0.006	29.491	-0.007	-0.007	0.000	0.000	0.000	0.000
25	B	64	HIS	0	0.105	0.064	33.169	-0.001	-0.001	0.000	0.000	0.000	0.000
26	B	65	GLN	0	-0.058	-0.043	33.107	-0.007	-0.007	0.000	0.000	0.000	0.000
27	B	66	ILE	0	-0.037	-0.023	34.498	-0.003	-0.003	0.000	0.000	0.000	0.000
28	B	67	GLU	-1	-0.947	-0.968	36.495	0.045	0.045	0.000	0.000	0.000	0.000
29	B	68	LYS	1	0.877	0.943	36.431	-0.062	-0.062	0.000	0.000	0.000	0.000
30	B	69	GLU	-1	-0.898	-0.936	40.496	0.025	0.025	0.000	0.000	0.000	0.000
31	B	70	PHE	0	-0.057	-0.029	40.057	-0.003	-0.003	0.000	0.000	0.000	0.000
32	B	71	SER	0	0.031	0.011	43.575	-0.001	-0.001	0.000	0.000	0.000	0.000
33	B	72	GLU	-1	-0.945	-0.964	43.392	0.034	0.034	0.000	0.000	0.000	0.000
34	B	73	VAL	0	-0.054	-0.027	46.338	-0.002	-0.002	0.000	0.000	0.000	0.000
35	B	74	GLU	-1	-0.939	-0.979	46.459	0.021	0.021	0.000	0.000	0.000	0.000
36	B	75	GLY	0	0.026	0.015	49.343	0.000	0.000	0.000	0.000	0.000	0.000
37	B	76	ARG	1	0.959	0.967	50.385	-0.019	-0.019	0.000	0.000	0.000	0.000
38	B	77	ILE	0	-0.040	0.000	51.102	-0.001	-0.001	0.000	0.000	0.000	0.000
39	B	78	GLN	0	-0.011	-0.025	53.296	-0.001	-0.001	0.000	0.000	0.000	0.000
40	B	79	ASP	-1	-0.859	-0.925	55.513	0.023	0.023	0.000	0.000	0.000	0.000
41	B	80	LEU	0	-0.029	-0.034	56.860	-0.001	-0.001	0.000	0.000	0.000	0.000
42	B	81	GLU	-1	-0.884	-0.932	57.411	0.013	0.013	0.000	0.000	0.000	0.000
43	B	82	LYS	1	0.904	0.959	57.583	-0.022	-0.022	0.000	0.000	0.000	0.000
44	B	83	TYR	0	0.021	0.012	61.560	0.000	0.000	0.000	0.000	0.000	0.000
45	B	84	VAL	0	-0.035	-0.007	62.311	-0.001	-0.001	0.000	0.000	0.000	0.000
46	B	85	GLU	-1	-0.952	-0.984	64.334	0.010	0.010	0.000	0.000	0.000	0.000
47	B	86	ASP	-1	-0.726	-0.860	65.937	0.015	0.015	0.000	0.000	0.000	0.000
48	B	87	THR	0	-0.007	-0.001	66.510	-0.001	-0.001	0.000	0.000	0.000	0.000
49	B	88	LYS	1	0.896	0.947	68.637	-0.009	-0.009	0.000	0.000	0.000	0.000
50	B	89	ILE	0	-0.027	-0.027	70.554	-0.001	-0.001	0.000	0.000	0.000	0.000
51	B	90	ASP	-1	-0.815	-0.892	71.631	0.012	0.012	0.000	0.000	0.000	0.000
52	B	91	LEU	0	-0.032	-0.028	72.112	0.000	0.000	0.000	0.000	0.000	0.000
53	B	92	TRP	0	-0.051	-0.031	73.654	-0.001	-0.001	0.000	0.000	0.000	0.000
54	B	93	SER	0	-0.013	-0.007	76.395	0.000	0.000	0.000	0.000	0.000	0.000
55	B	94	TYR	0	0.012	0.029	78.025	0.000	0.000	0.000	0.000	0.000	0.000
56	B	95	ASN	0	-0.031	-0.023	79.140	0.000	0.000	0.000	0.000	0.000	0.000
57	B	96	ALA	0	0.012	0.009	81.020	0.000	0.000	0.000	0.000	0.000	0.000
58	B	97	GLU	-1	-0.897	-0.950	80.642	0.010	0.010	0.000	0.000	0.000	0.000
59	B	98	LEU	0	-0.002	0.000	83.903	0.000	0.000	0.000	0.000	0.000	0.000
60	B	99	LEU	0	-0.033	0.002	85.309	0.000	0.000	0.000	0.000	0.000	0.000
61	B	100	VAL	0	0.014	-0.002	86.688	0.000	0.000	0.000	0.000	0.000	0.000
62	B	101	ALA	0	-0.051	-0.015	88.218	0.000	0.000	0.000	0.000	0.000	0.000
63	B	102	LEU	0	-0.014	-0.031	89.601	0.000	0.000	0.000	0.000	0.000	0.000
64	B	103	GLU	-1	-0.821	-0.902	91.755	0.005	0.005	0.000	0.000	0.000	0.000
65	B	104	ASN	0	-0.027	-0.007	91.621	0.000	0.000	0.000	0.000	0.000	0.000
66	B	105	GLN	0	-0.161	-0.072	94.420	0.000	0.000	0.000	0.000	0.000	0.000
67	B	106	HIS	0	-0.019	-0.029	96.919	0.000	0.000	0.000	0.000	0.000	0.000
68	B	107	THR	0	-0.037	-0.003	94.344	0.000	0.000	0.000	0.000	0.000	0.000
69	B	108	ILE	0	-0.030	-0.018	90.664	0.000	0.000	0.000	0.000	0.000	0.000
70	B	109	ASP	-1	-0.806	-0.889	95.006	0.005	0.005	0.000	0.000	0.000	0.000
71	B	110	LEU	0	-0.046	-0.033	89.387	0.000	0.000	0.000	0.000	0.000	0.000
72	B	111	THR	0	-0.088	-0.061	92.038	0.000	0.000	0.000	0.000	0.000	0.000
73	B	112	ASP	-1	-0.833	-0.895	93.935	0.003	0.003	0.000	0.000	0.000	0.000
74	B	113	SER	0	0.013	-0.010	92.332	0.000	0.000	0.000	0.000	0.000	0.000
75	B	114	GLU	-1	-1.012	-1.005	89.890	0.002	0.002	0.000	0.000	0.000	0.000
76	B	115	MET	0	0.035	-0.001	89.026	0.000	0.000	0.000	0.000	0.000	0.000
77	B	116	ASN	0	0.039	0.033	88.954	0.001	0.001	0.000	0.000	0.000	0.000
78	B	117	LYS	1	0.830	0.918	85.762	-0.003	-0.003	0.000	0.000	0.000	0.000
79	B	118	LEU	0	0.005	-0.002	83.614	0.000	0.000	0.000	0.000	0.000	0.000
80	B	119	PHE	0	0.091	0.030	83.760	0.000	0.000	0.000	0.000	0.000	0.000
81	B	120	GLU	-1	-0.804	-0.919	84.055	0.007	0.007	0.000	0.000	0.000	0.000
82	B	121	LYS	1	0.826	0.925	80.196	-0.003	-0.003	0.000	0.000	0.000	0.000
83	B	122	THR	0	-0.047	-0.036	79.316	0.000	0.000	0.000	0.000	0.000	0.000
84	B	123	ARG	1	0.939	0.986	79.662	-0.007	-0.007	0.000	0.000	0.000	0.000
85	B	124	ARG	1	0.814	0.886	73.507	-0.006	-0.006	0.000	0.000	0.000	0.000
86	B	125	GLN	0	0.016	0.007	73.850	0.001	0.001	0.000	0.000	0.000	0.000
87	B	126	LEU	0	-0.019	0.004	75.042	0.000	0.000	0.000	0.000	0.000	0.000
88	B	127	ARG	1	0.866	0.945	76.384	-0.007	-0.007	0.000	0.000	0.000	0.000
89	B	128	GLU	-1	-0.908	-0.936	72.696	0.008	0.008	0.000	0.000	0.000	0.000
90	B	129	ASN	0	-0.073	-0.038	69.678	0.000	0.000	0.000	0.000	0.000	0.000
91	B	130	ALA	0	0.002	-0.004	72.503	0.000	0.000	0.000	0.000	0.000	0.000
92	B	131	GLU	-1	-0.946	-0.965	73.424	0.014	0.014	0.000	0.000	0.000	0.000
93	B	132	GLU	-1	-0.881	-0.944	75.895	0.010	0.010	0.000	0.000	0.000	0.000
94	B	133	MET	0	-0.059	-0.010	79.144	0.001	0.001	0.000	0.000	0.000	0.000
95	B	134	GLY	0	-0.017	-0.011	81.479	0.000	0.000	0.000	0.000	0.000	0.000
96	B	135	ASN	0	-0.015	-0.044	85.155	0.000	0.000	0.000	0.000	0.000	0.000
97	B	136	GLY	0	0.009	0.022	85.098	0.000	0.000	0.000	0.000	0.000	0.000
98	B	137	CYS	0	-0.021	-0.004	83.022	0.000	0.000	0.000	0.000	0.000	0.000
99	B	138	PHE	0	0.027	0.007	78.257	0.000	0.000	0.000	0.000	0.000	0.000
100	B	139	LYS	1	0.893	0.951	75.790	-0.015	-0.015	0.000	0.000	0.000	0.000
101	B	140	ILE	0	0.045	0.027	72.763	0.000	0.000	0.000	0.000	0.000	0.000
102	B	141	TYR	0	-0.034	-0.019	69.548	0.001	0.001	0.000	0.000	0.000	0.000
103	B	142	HIS	0	-0.048	-0.014	67.659	0.000	0.000	0.000	0.000	0.000	0.000
104	B	143	LYS	1	0.900	0.927	63.410	-0.014	-0.014	0.000	0.000	0.000	0.000
105	B	144	CYS	0	-0.109	-0.035	58.115	0.001	0.001	0.000	0.000	0.000	0.000
106	B	145	ASP	-1	-0.796	-0.887	61.257	0.023	0.023	0.000	0.000	0.000	0.000
107	B	146	ASN	0	0.012	-0.022	62.375	0.000	0.000	0.000	0.000	0.000	0.000
108	B	147	ALA	0	0.068	0.038	58.068	0.000	0.000	0.000	0.000	0.000	0.000
109	B	149	ILE	0	-0.065	-0.046	59.013	-0.001	-0.001	0.000	0.000	0.000	0.000
110	B	150	GLU	-1	-0.986	-1.002	58.007	0.024	0.024	0.000	0.000	0.000	0.000
111	B	151	SER	0	-0.079	-0.024	54.259	-0.001	-0.001	0.000	0.000	0.000	0.000
112	B	152	ILE	0	-0.071	-0.007	55.488	-0.001	-0.001	0.000	0.000	0.000	0.000
113	B	153	ARG	1	0.875	0.935	55.311	-0.017	-0.017	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:40:SER)