FMO DATABASE

FMODB ID: V5G21

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	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	113
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-762184.849587
FMO2-HF: Nuclear repulsion	714546.14024
FMO2-HF: Total energy	-47638.709347
FMO2-MP2: Total energy	-47775.743824

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.
-3.358	0.093	2.766	-2.994	-3.224	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 : 0.040 / 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	B	42	GLN	0	-0.010	0.001	3.711	-1.329	0.610	0.010	-0.832	-1.117	0.003
4	B	43	ALA	0	0.072	0.032	2.127	-3.201	-2.693	2.749	-1.693	-1.564	0.000
5	B	44	ALA	0	-0.031	-0.014	3.521	-1.067	-0.147	0.008	-0.464	-0.464	0.001
6	B	45	ILE	0	0.014	-0.005	5.278	0.227	0.311	-0.001	-0.005	-0.079	0.000
7	B	46	ASP	-1	-0.815	-0.889	6.918	2.074	2.074	0.000	0.000	0.000	0.000
8	B	47	GLN	0	-0.020	-0.023	5.895	-0.290	-0.290	0.000	0.000	0.000	0.000
9	B	48	ILE	0	-0.061	-0.009	9.165	0.002	0.002	0.000	0.000	0.000	0.000
10	B	49	ASN	0	0.011	-0.014	11.042	-0.010	-0.010	0.000	0.000	0.000	0.000
11	B	50	GLY	0	0.044	0.041	11.905	0.014	0.014	0.000	0.000	0.000	0.000
12	B	51	LYS	1	0.865	0.909	13.080	0.171	0.171	0.000	0.000	0.000	0.000
13	B	52	LEU	0	0.007	-0.005	14.983	-0.022	-0.022	0.000	0.000	0.000	0.000
14	B	53	ASN	0	0.045	0.016	16.251	-0.021	-0.021	0.000	0.000	0.000	0.000
15	B	54	ARG	1	0.924	0.979	15.311	-0.087	-0.087	0.000	0.000	0.000	0.000
16	B	55	VAL	0	-0.042	-0.020	19.422	-0.009	-0.009	0.000	0.000	0.000	0.000
17	B	56	ILE	0	0.007	0.036	21.167	-0.010	-0.010	0.000	0.000	0.000	0.000
18	B	57	GLU	-1	-0.798	-0.909	21.804	0.133	0.133	0.000	0.000	0.000	0.000
19	B	58	LYS	1	0.893	0.943	23.754	-0.006	-0.006	0.000	0.000	0.000	0.000
20	B	59	THR	0	-0.084	-0.069	25.202	-0.006	-0.006	0.000	0.000	0.000	0.000
21	B	60	ASN	0	0.017	0.012	26.208	-0.013	-0.013	0.000	0.000	0.000	0.000
22	B	61	GLU	-1	-0.880	-0.937	28.537	0.069	0.069	0.000	0.000	0.000	0.000
23	B	62	LYS	1	0.812	0.911	29.910	-0.018	-0.018	0.000	0.000	0.000	0.000
24	B	63	PHE	0	0.041	0.003	29.315	-0.006	-0.006	0.000	0.000	0.000	0.000
25	B	64	HIS	0	0.115	0.074	33.198	0.001	0.001	0.000	0.000	0.000	0.000
26	B	65	GLN	0	-0.033	-0.019	32.576	-0.007	-0.007	0.000	0.000	0.000	0.000
27	B	66	ILE	0	-0.019	-0.018	34.356	-0.003	-0.003	0.000	0.000	0.000	0.000
28	B	67	GLU	-1	-0.877	-0.938	36.696	0.031	0.031	0.000	0.000	0.000	0.000
29	B	68	LYS	1	0.823	0.912	36.386	-0.046	-0.046	0.000	0.000	0.000	0.000
30	B	69	GLU	-1	-0.912	-0.945	40.342	0.007	0.007	0.000	0.000	0.000	0.000
31	B	70	PHE	0	-0.050	-0.025	40.391	-0.003	-0.003	0.000	0.000	0.000	0.000
32	B	71	SER	0	0.001	0.003	43.462	0.000	0.000	0.000	0.000	0.000	0.000
33	B	72	GLU	-1	-0.942	-0.968	43.478	0.022	0.022	0.000	0.000	0.000	0.000
34	B	73	VAL	0	-0.070	-0.032	45.853	-0.001	-0.001	0.000	0.000	0.000	0.000
35	B	74	GLU	-1	-0.921	-0.973	46.429	0.008	0.008	0.000	0.000	0.000	0.000
36	B	75	GLY	0	0.037	0.023	49.372	0.000	0.000	0.000	0.000	0.000	0.000
37	B	76	ARG	1	0.937	0.956	50.376	-0.008	-0.008	0.000	0.000	0.000	0.000
38	B	77	ILE	0	-0.044	-0.005	50.984	-0.001	-0.001	0.000	0.000	0.000	0.000
39	B	78	GLN	0	0.008	-0.024	53.247	0.000	0.000	0.000	0.000	0.000	0.000
40	B	79	ASP	-1	-0.797	-0.878	55.610	0.015	0.015	0.000	0.000	0.000	0.000
41	B	80	LEU	0	-0.027	-0.033	56.887	-0.001	-0.001	0.000	0.000	0.000	0.000
42	B	81	GLU	-1	-0.878	-0.919	57.737	0.005	0.005	0.000	0.000	0.000	0.000
43	B	82	LYS	1	0.843	0.917	56.904	-0.014	-0.014	0.000	0.000	0.000	0.000
44	B	83	TYR	0	0.030	0.012	61.585	0.000	0.000	0.000	0.000	0.000	0.000
45	B	84	VAL	0	-0.034	0.000	62.443	-0.001	-0.001	0.000	0.000	0.000	0.000
46	B	85	GLU	-1	-0.829	-0.897	64.364	0.004	0.004	0.000	0.000	0.000	0.000
47	B	86	ASP	-1	-0.725	-0.850	65.965	0.009	0.009	0.000	0.000	0.000	0.000
48	B	87	THR	0	-0.018	-0.018	66.487	0.000	0.000	0.000	0.000	0.000	0.000
49	B	88	LYS	1	0.783	0.881	68.660	-0.004	-0.004	0.000	0.000	0.000	0.000
50	B	89	ILE	0	-0.039	-0.031	70.582	0.000	0.000	0.000	0.000	0.000	0.000
51	B	90	ASP	-1	-0.806	-0.881	71.967	0.007	0.007	0.000	0.000	0.000	0.000
52	B	91	LEU	0	-0.039	-0.028	72.011	0.000	0.000	0.000	0.000	0.000	0.000
53	B	92	TRP	0	-0.049	-0.036	73.528	-0.001	-0.001	0.000	0.000	0.000	0.000
54	B	93	SER	0	0.007	0.001	76.416	0.000	0.000	0.000	0.000	0.000	0.000
55	B	94	TYR	0	0.000	0.021	78.063	0.000	0.000	0.000	0.000	0.000	0.000
56	B	95	ASN	0	-0.044	-0.026	78.486	0.000	0.000	0.000	0.000	0.000	0.000
57	B	96	ALA	0	0.014	0.010	81.048	0.000	0.000	0.000	0.000	0.000	0.000
58	B	97	GLU	-1	-0.880	-0.939	80.531	0.006	0.006	0.000	0.000	0.000	0.000
59	B	98	LEU	0	-0.002	-0.001	83.931	0.000	0.000	0.000	0.000	0.000	0.000
60	B	99	LEU	0	-0.041	-0.013	85.146	0.000	0.000	0.000	0.000	0.000	0.000
61	B	100	VAL	0	0.036	0.010	86.727	0.000	0.000	0.000	0.000	0.000	0.000
62	B	101	ALA	0	-0.040	-0.001	88.263	0.000	0.000	0.000	0.000	0.000	0.000
63	B	102	LEU	0	-0.005	-0.026	89.496	0.000	0.000	0.000	0.000	0.000	0.000
64	B	103	GLU	-1	-0.836	-0.914	91.784	0.002	0.002	0.000	0.000	0.000	0.000
65	B	104	ASN	0	-0.066	-0.039	91.841	0.000	0.000	0.000	0.000	0.000	0.000
66	B	105	GLN	0	-0.129	-0.057	94.314	0.000	0.000	0.000	0.000	0.000	0.000
67	B	106	HIS	0	-0.034	-0.032	96.945	0.000	0.000	0.000	0.000	0.000	0.000
68	B	107	THR	0	-0.039	-0.003	94.463	0.000	0.000	0.000	0.000	0.000	0.000
69	B	108	ILE	0	-0.034	-0.019	90.621	0.000	0.000	0.000	0.000	0.000	0.000
70	B	109	ASP	-1	-0.800	-0.878	95.034	0.001	0.001	0.000	0.000	0.000	0.000
71	B	110	LEU	0	-0.029	-0.022	89.430	0.000	0.000	0.000	0.000	0.000	0.000
72	B	111	THR	0	-0.106	-0.068	92.067	0.000	0.000	0.000	0.000	0.000	0.000
73	B	112	ASP	-1	-0.796	-0.897	93.935	-0.001	-0.001	0.000	0.000	0.000	0.000
74	B	113	SER	0	-0.040	-0.016	92.670	0.000	0.000	0.000	0.000	0.000	0.000
75	B	114	GLU	-1	-0.992	-0.998	89.835	-0.002	-0.002	0.000	0.000	0.000	0.000
76	B	115	MET	0	0.036	0.004	89.056	0.000	0.000	0.000	0.000	0.000	0.000
77	B	116	ASN	0	0.025	0.023	88.984	0.000	0.000	0.000	0.000	0.000	0.000
78	B	117	LYS	1	0.829	0.908	85.749	0.001	0.001	0.000	0.000	0.000	0.000
79	B	118	LEU	0	-0.009	-0.005	83.938	0.000	0.000	0.000	0.000	0.000	0.000
80	B	119	PHE	0	0.089	0.043	83.790	0.000	0.000	0.000	0.000	0.000	0.000
81	B	120	GLU	-1	-0.724	-0.842	83.920	0.003	0.003	0.000	0.000	0.000	0.000
82	B	121	LYS	1	0.839	0.928	80.151	0.002	0.002	0.000	0.000	0.000	0.000
83	B	122	THR	0	-0.041	-0.029	79.346	0.000	0.000	0.000	0.000	0.000	0.000
84	B	123	ARG	1	0.936	0.962	79.691	-0.003	-0.003	0.000	0.000	0.000	0.000
85	B	124	ARG	1	0.757	0.844	73.362	0.000	0.000	0.000	0.000	0.000	0.000
86	B	125	GLN	0	0.008	-0.002	73.586	0.001	0.001	0.000	0.000	0.000	0.000
87	B	126	LEU	0	0.005	0.008	75.071	0.000	0.000	0.000	0.000	0.000	0.000
88	B	127	ARG	1	0.835	0.911	76.413	-0.003	-0.003	0.000	0.000	0.000	0.000
89	B	128	GLU	-1	-0.867	-0.895	72.631	0.002	0.002	0.000	0.000	0.000	0.000
90	B	129	ASN	0	-0.098	-0.053	69.122	0.000	0.000	0.000	0.000	0.000	0.000
91	B	130	ALA	0	0.009	0.008	72.533	0.000	0.000	0.000	0.000	0.000	0.000
92	B	131	GLU	-1	-0.946	-0.966	73.426	0.010	0.010	0.000	0.000	0.000	0.000
93	B	132	GLU	-1	-0.900	-0.955	75.924	0.005	0.005	0.000	0.000	0.000	0.000
94	B	133	MET	0	-0.063	-0.021	79.152	0.001	0.001	0.000	0.000	0.000	0.000
95	B	134	GLY	0	-0.015	-0.008	81.507	0.000	0.000	0.000	0.000	0.000	0.000
96	B	135	ASN	0	-0.026	-0.044	85.183	0.000	0.000	0.000	0.000	0.000	0.000
97	B	136	GLY	0	0.029	0.027	85.128	0.000	0.000	0.000	0.000	0.000	0.000
98	B	137	CYS	0	-0.031	-0.010	83.102	0.000	0.000	0.000	0.000	0.000	0.000
99	B	138	PHE	0	0.033	0.011	78.313	0.000	0.000	0.000	0.000	0.000	0.000
100	B	139	LYS	1	0.884	0.944	75.368	-0.012	-0.012	0.000	0.000	0.000	0.000
101	B	140	ILE	0	0.055	0.028	72.957	0.000	0.000	0.000	0.000	0.000	0.000
102	B	141	TYR	0	-0.027	-0.009	69.571	0.001	0.001	0.000	0.000	0.000	0.000
103	B	142	HIS	0	-0.061	-0.028	67.646	0.000	0.000	0.000	0.000	0.000	0.000
104	B	143	LYS	1	0.896	0.922	63.454	-0.007	-0.007	0.000	0.000	0.000	0.000
105	B	144	CYS	0	-0.114	-0.043	58.140	0.000	0.000	0.000	0.000	0.000	0.000
106	B	145	ASP	-1	-0.824	-0.910	61.038	0.017	0.017	0.000	0.000	0.000	0.000
107	B	146	ASN	0	0.009	-0.004	62.399	0.000	0.000	0.000	0.000	0.000	0.000
108	B	147	ALA	0	0.072	0.036	58.049	0.000	0.000	0.000	0.000	0.000	0.000
109	B	149	ILE	0	-0.044	-0.041	59.037	-0.001	-0.001	0.000	0.000	0.000	0.000
110	B	150	GLU	-1	-0.995	-0.999	58.355	0.017	0.017	0.000	0.000	0.000	0.000
111	B	151	SER	0	-0.075	-0.036	54.273	-0.001	-0.001	0.000	0.000	0.000	0.000
112	B	152	ILE	0	-0.066	-0.005	55.511	-0.002	-0.002	0.000	0.000	0.000	0.000
113	B	153	ARG	1	0.870	0.931	55.268	-0.009	-0.009	0.000	0.000	0.000	0.000

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