FMO DATABASE

FMODB ID: 17LJZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-762955.803148
FMO2-HF: Nuclear repulsion	715316.313612
FMO2-HF: Total energy	-47639.489536
FMO2-MP2: Total energy	-47776.433244

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.
-1.406	1.119	0.38	-1.132	-1.773	0.002

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 : 0.029 / q_NPA : 0.001

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	-0.027	-0.010	3.750	-1.489	0.195	-0.001	-0.719	-0.964	0.002
4	B	43	ALA	0	0.090	0.043	2.609	-1.999	-1.393	0.382	-0.321	-0.667	0.000
5	B	44	ALA	0	-0.028	-0.007	4.174	-0.224	0.011	-0.001	-0.092	-0.142	0.000
6	B	45	ILE	0	0.036	0.012	6.010	0.346	0.346	0.000	0.000	0.000	0.000
7	B	46	ASP	-1	-0.801	-0.884	7.277	1.454	1.454	0.000	0.000	0.000	0.000
8	B	47	GLN	0	-0.041	-0.025	6.194	-0.017	-0.017	0.000	0.000	0.000	0.000
9	B	48	ILE	0	-0.047	-0.015	9.876	0.021	0.021	0.000	0.000	0.000	0.000
10	B	49	ASN	0	0.002	-0.010	11.851	0.032	0.032	0.000	0.000	0.000	0.000
11	B	50	GLY	0	0.040	0.030	12.696	0.013	0.013	0.000	0.000	0.000	0.000
12	B	51	LYS	1	0.885	0.932	13.825	0.314	0.314	0.000	0.000	0.000	0.000
13	B	52	LEU	0	0.012	0.007	15.685	-0.002	-0.002	0.000	0.000	0.000	0.000
14	B	53	ASN	0	0.039	0.003	16.894	0.000	0.000	0.000	0.000	0.000	0.000
15	B	54	ARG	1	0.938	0.976	15.560	0.034	0.034	0.000	0.000	0.000	0.000
16	B	55	VAL	0	-0.051	-0.019	20.049	-0.005	-0.005	0.000	0.000	0.000	0.000
17	B	56	ILE	0	0.010	0.026	21.763	-0.003	-0.003	0.000	0.000	0.000	0.000
18	B	57	GLU	-1	-0.812	-0.915	22.712	0.065	0.065	0.000	0.000	0.000	0.000
19	B	58	LYS	1	0.901	0.954	24.318	0.051	0.051	0.000	0.000	0.000	0.000
20	B	59	THR	0	-0.072	-0.052	25.802	-0.002	-0.002	0.000	0.000	0.000	0.000
21	B	60	ASN	0	-0.005	0.001	26.410	-0.007	-0.007	0.000	0.000	0.000	0.000
22	B	61	GLU	-1	-0.827	-0.913	29.088	0.023	0.023	0.000	0.000	0.000	0.000
23	B	62	LYS	1	0.832	0.928	30.423	0.011	0.011	0.000	0.000	0.000	0.000
24	B	63	PHE	0	0.042	0.001	29.754	-0.005	-0.005	0.000	0.000	0.000	0.000
25	B	64	HIS	0	0.052	0.028	33.598	0.003	0.003	0.000	0.000	0.000	0.000
26	B	65	GLN	0	-0.081	-0.068	32.665	-0.006	-0.006	0.000	0.000	0.000	0.000
27	B	66	ILE	0	0.010	0.013	35.140	-0.001	-0.001	0.000	0.000	0.000	0.000
28	B	67	GLU	-1	-0.865	-0.919	37.487	0.011	0.011	0.000	0.000	0.000	0.000
29	B	68	LYS	1	0.813	0.935	36.279	-0.019	-0.019	0.000	0.000	0.000	0.000
30	B	69	GLU	-1	-0.878	-0.939	40.208	-0.014	-0.014	0.000	0.000	0.000	0.000
31	B	70	PHE	0	-0.060	-0.033	41.206	-0.002	-0.002	0.000	0.000	0.000	0.000
32	B	71	SER	0	-0.006	-0.011	43.775	0.001	0.001	0.000	0.000	0.000	0.000
33	B	72	GLU	-1	-0.971	-0.984	43.606	0.005	0.005	0.000	0.000	0.000	0.000
34	B	73	VAL	0	-0.055	-0.033	46.270	0.000	0.000	0.000	0.000	0.000	0.000
35	B	74	GLU	-1	-0.906	-0.968	46.931	-0.005	-0.005	0.000	0.000	0.000	0.000
36	B	75	GLY	0	0.025	0.019	49.839	0.000	0.000	0.000	0.000	0.000	0.000
37	B	76	ARG	1	0.885	0.935	50.984	0.005	0.005	0.000	0.000	0.000	0.000
38	B	77	ILE	0	-0.049	-0.012	51.354	-0.001	-0.001	0.000	0.000	0.000	0.000
39	B	78	GLN	0	-0.020	-0.042	53.507	0.000	0.000	0.000	0.000	0.000	0.000
40	B	79	ASP	-1	-0.783	-0.856	55.852	0.004	0.004	0.000	0.000	0.000	0.000
41	B	80	LEU	0	-0.023	-0.019	57.363	0.000	0.000	0.000	0.000	0.000	0.000
42	B	81	GLU	-1	-0.880	-0.934	58.222	-0.004	-0.004	0.000	0.000	0.000	0.000
43	B	82	LYS	1	0.829	0.915	57.725	-0.004	-0.004	0.000	0.000	0.000	0.000
44	B	83	TYR	0	0.057	0.022	62.253	0.000	0.000	0.000	0.000	0.000	0.000
45	B	84	VAL	0	-0.038	-0.007	62.796	0.000	0.000	0.000	0.000	0.000	0.000
46	B	85	GLU	-1	-0.782	-0.870	65.152	-0.003	-0.003	0.000	0.000	0.000	0.000
47	B	86	ASP	-1	-0.747	-0.865	66.475	0.001	0.001	0.000	0.000	0.000	0.000
48	B	87	THR	0	-0.023	-0.024	67.264	0.000	0.000	0.000	0.000	0.000	0.000
49	B	88	LYS	1	0.784	0.887	69.405	0.003	0.003	0.000	0.000	0.000	0.000
50	B	89	ILE	0	-0.021	-0.020	71.264	0.000	0.000	0.000	0.000	0.000	0.000
51	B	90	ASP	-1	-0.815	-0.887	72.644	0.000	0.000	0.000	0.000	0.000	0.000
52	B	91	LEU	0	-0.050	-0.023	72.775	0.000	0.000	0.000	0.000	0.000	0.000
53	B	92	TRP	0	-0.035	-0.025	74.240	0.000	0.000	0.000	0.000	0.000	0.000
54	B	93	SER	0	-0.018	-0.024	77.201	0.000	0.000	0.000	0.000	0.000	0.000
55	B	94	TYR	0	0.033	0.026	78.743	0.000	0.000	0.000	0.000	0.000	0.000
56	B	95	ASN	0	-0.042	-0.034	78.872	0.000	0.000	0.000	0.000	0.000	0.000
57	B	96	ALA	0	0.007	0.005	81.716	0.000	0.000	0.000	0.000	0.000	0.000
58	B	97	GLU	-1	-0.888	-0.930	80.897	0.000	0.000	0.000	0.000	0.000	0.000
59	B	98	LEU	0	-0.020	0.000	84.615	0.000	0.000	0.000	0.000	0.000	0.000
60	B	99	LEU	0	-0.010	-0.003	85.491	0.000	0.000	0.000	0.000	0.000	0.000
61	B	100	VAL	0	0.045	0.015	87.449	0.000	0.000	0.000	0.000	0.000	0.000
62	B	101	ALA	0	-0.013	0.003	88.932	0.000	0.000	0.000	0.000	0.000	0.000
63	B	102	LEU	0	-0.007	-0.017	89.666	0.000	0.000	0.000	0.000	0.000	0.000
64	B	103	GLU	-1	-0.844	-0.923	92.356	-0.001	-0.001	0.000	0.000	0.000	0.000
65	B	104	ASN	0	-0.067	-0.041	92.518	0.000	0.000	0.000	0.000	0.000	0.000
66	B	105	GLN	0	-0.117	-0.052	94.487	0.000	0.000	0.000	0.000	0.000	0.000
67	B	106	HIS	0	-0.040	-0.026	97.101	0.000	0.000	0.000	0.000	0.000	0.000
68	B	107	THR	0	-0.044	-0.012	95.219	0.000	0.000	0.000	0.000	0.000	0.000
69	B	108	ILE	0	-0.058	-0.026	91.087	0.000	0.000	0.000	0.000	0.000	0.000
70	B	109	ASP	-1	-0.801	-0.863	95.174	-0.002	-0.002	0.000	0.000	0.000	0.000
71	B	110	LEU	0	-0.021	-0.022	89.650	0.000	0.000	0.000	0.000	0.000	0.000
72	B	111	THR	0	-0.095	-0.071	92.191	0.000	0.000	0.000	0.000	0.000	0.000
73	B	112	ASP	-1	-0.795	-0.911	94.250	-0.004	-0.004	0.000	0.000	0.000	0.000
74	B	113	SER	0	-0.063	-0.024	93.231	0.000	0.000	0.000	0.000	0.000	0.000
75	B	114	GLU	-1	-0.956	-0.981	90.196	-0.006	-0.006	0.000	0.000	0.000	0.000
76	B	115	MET	0	0.043	0.010	89.510	0.000	0.000	0.000	0.000	0.000	0.000
77	B	116	ASN	0	-0.027	0.007	89.055	0.000	0.000	0.000	0.000	0.000	0.000
78	B	117	LYS	1	0.850	0.919	85.944	0.005	0.005	0.000	0.000	0.000	0.000
79	B	118	LEU	0	-0.038	-0.020	84.766	0.000	0.000	0.000	0.000	0.000	0.000
80	B	119	PHE	0	0.073	0.041	84.336	0.000	0.000	0.000	0.000	0.000	0.000
81	B	120	GLU	-1	-0.717	-0.834	84.101	-0.001	-0.001	0.000	0.000	0.000	0.000
82	B	121	LYS	1	0.881	0.956	80.806	0.006	0.006	0.000	0.000	0.000	0.000
83	B	122	THR	0	-0.032	-0.020	79.760	0.000	0.000	0.000	0.000	0.000	0.000
84	B	123	ARG	1	0.919	0.951	79.831	0.001	0.001	0.000	0.000	0.000	0.000
85	B	124	ARG	1	0.801	0.868	74.132	0.005	0.005	0.000	0.000	0.000	0.000
86	B	125	GLN	0	-0.039	-0.024	73.913	0.000	0.000	0.000	0.000	0.000	0.000
87	B	126	LEU	0	0.002	0.010	75.401	0.000	0.000	0.000	0.000	0.000	0.000
88	B	127	ARG	1	0.798	0.868	76.641	0.001	0.001	0.000	0.000	0.000	0.000
89	B	128	GLU	-1	-0.859	-0.894	72.895	-0.004	-0.004	0.000	0.000	0.000	0.000
90	B	129	ASN	0	-0.067	-0.027	69.294	-0.001	-0.001	0.000	0.000	0.000	0.000
91	B	130	ALA	0	-0.004	0.006	72.526	0.000	0.000	0.000	0.000	0.000	0.000
92	B	131	GLU	-1	-0.922	-0.945	74.201	0.004	0.004	0.000	0.000	0.000	0.000
93	B	132	GLU	-1	-0.879	-0.959	76.517	0.001	0.001	0.000	0.000	0.000	0.000
94	B	133	MET	0	-0.048	-0.015	79.720	0.001	0.001	0.000	0.000	0.000	0.000
95	B	134	GLY	0	-0.013	-0.013	82.066	0.000	0.000	0.000	0.000	0.000	0.000
96	B	135	ASN	0	-0.025	-0.030	85.846	0.000	0.000	0.000	0.000	0.000	0.000
97	B	136	GLY	0	0.027	0.017	85.556	0.000	0.000	0.000	0.000	0.000	0.000
98	B	137	CYS	0	-0.048	-0.005	84.066	0.000	0.000	0.000	0.000	0.000	0.000
99	B	138	PHE	0	0.041	0.010	78.954	0.000	0.000	0.000	0.000	0.000	0.000
100	B	139	LYS	1	0.865	0.934	75.358	-0.006	-0.006	0.000	0.000	0.000	0.000
101	B	140	ILE	0	0.066	0.030	73.244	0.000	0.000	0.000	0.000	0.000	0.000
102	B	141	TYR	0	-0.027	-0.020	70.022	0.001	0.001	0.000	0.000	0.000	0.000
103	B	142	HIS	0	-0.071	-0.037	67.910	0.000	0.000	0.000	0.000	0.000	0.000
104	B	143	LYS	1	0.847	0.892	63.920	0.001	0.001	0.000	0.000	0.000	0.000
105	B	144	CYS	0	-0.106	-0.021	58.429	-0.001	-0.001	0.000	0.000	0.000	0.000
106	B	145	ASP	-1	-0.837	-0.917	61.193	0.007	0.007	0.000	0.000	0.000	0.000
107	B	146	ASN	0	-0.016	-0.022	62.900	0.000	0.000	0.000	0.000	0.000	0.000
108	B	147	ALA	0	0.064	0.037	58.011	-0.001	-0.001	0.000	0.000	0.000	0.000
109	B	149	ILE	0	-0.004	-0.011	59.519	-0.001	-0.001	0.000	0.000	0.000	0.000
110	B	150	GLU	-1	-0.993	-1.002	58.741	0.006	0.006	0.000	0.000	0.000	0.000
111	B	151	SER	0	-0.049	-0.042	54.753	-0.001	-0.001	0.000	0.000	0.000	0.000
112	B	152	ILE	0	-0.023	0.006	55.760	-0.002	-0.002	0.000	0.000	0.000	0.000
113	B	153	ARG	1	0.848	0.928	56.023	0.001	0.001	0.000	0.000	0.000	0.000

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