FMO DATABASE

FMODB ID: Z63YN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1287098.388171
FMO2-HF: Nuclear repulsion	1227775.511345
FMO2-HF: Total energy	-59322.876825
FMO2-MP2: Total energy	-59488.609422

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.
-7.699	-3.125	0.03	-2.332	-2.271	-0.006

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 : -0.036 / q_NPA : -0.031

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	-0.849	-0.911	3.767	-2.861	0.988	-0.047	-1.991	-1.811	-0.004
4	B	99	TYR	0	0.020	0.014	3.258	-0.861	-0.128	0.078	-0.332	-0.478	-0.002
5	B	100	SER	0	0.012	-0.014	7.635	-0.337	-0.337	0.000	0.000	0.000	0.000
6	B	101	HIS	0	0.007	0.010	10.501	0.053	0.053	0.000	0.000	0.000	0.000
7	B	102	ASP	-1	-0.891	-0.907	10.824	0.073	0.073	0.000	0.000	0.000	0.000
8	B	103	LEU	0	0.013	0.005	12.566	-0.078	-0.078	0.000	0.000	0.000	0.000
9	B	104	MET	0	-0.009	-0.009	16.039	0.031	0.031	0.000	0.000	0.000	0.000
10	B	105	LEU	0	0.008	0.018	18.015	-0.021	-0.021	0.000	0.000	0.000	0.000
11	B	106	LEU	0	0.003	-0.011	20.220	0.001	0.001	0.000	0.000	0.000	0.000
12	B	107	ARG	1	0.942	0.982	23.703	-0.062	-0.062	0.000	0.000	0.000	0.000
13	B	108	LEU	0	0.011	0.007	27.336	-0.004	-0.004	0.000	0.000	0.000	0.000
14	B	109	GLN	0	-0.043	-0.026	29.805	0.003	0.003	0.000	0.000	0.000	0.000
15	B	110	SER	0	0.003	-0.010	32.439	0.000	0.000	0.000	0.000	0.000	0.000
16	B	111	PRO	0	0.002	0.001	33.858	0.000	0.000	0.000	0.000	0.000	0.000
17	B	112	ALA	0	0.063	0.052	33.397	-0.003	-0.003	0.000	0.000	0.000	0.000
18	B	113	LYS	1	0.922	0.959	35.422	-0.009	-0.009	0.000	0.000	0.000	0.000
19	B	114	ILE	0	0.034	0.014	35.892	-0.002	-0.002	0.000	0.000	0.000	0.000
20	B	115	THR	0	-0.103	-0.061	38.594	-0.001	-0.001	0.000	0.000	0.000	0.000
21	B	116	ASP	-1	-0.866	-0.940	39.293	0.005	0.005	0.000	0.000	0.000	0.000
22	B	117	ALA	0	-0.040	-0.021	37.183	-0.001	-0.001	0.000	0.000	0.000	0.000
23	B	118	VAL	0	-0.020	0.003	33.506	-0.001	-0.001	0.000	0.000	0.000	0.000
24	B	119	LYS	1	0.953	0.959	34.084	-0.005	-0.005	0.000	0.000	0.000	0.000
25	B	120	VAL	0	0.014	0.012	31.310	-0.001	-0.001	0.000	0.000	0.000	0.000
26	B	121	LEU	0	0.007	0.021	27.306	-0.003	-0.003	0.000	0.000	0.000	0.000
27	B	122	GLU	-1	-0.933	-0.971	29.696	0.033	0.033	0.000	0.000	0.000	0.000
28	B	123	LEU	0	0.012	0.008	25.585	-0.002	-0.002	0.000	0.000	0.000	0.000
29	B	124	PRO	0	-0.026	-0.002	25.408	-0.003	-0.003	0.000	0.000	0.000	0.000
30	B	125	THR	0	0.018	-0.011	28.742	0.005	0.005	0.000	0.000	0.000	0.000
31	B	127	GLN	0	-0.034	-0.027	30.095	-0.002	-0.002	0.000	0.000	0.000	0.000
32	B	128	GLU	-1	-0.931	-0.966	25.365	0.090	0.090	0.000	0.000	0.000	0.000
33	B	129	PRO	0	-0.033	0.005	24.441	-0.007	-0.007	0.000	0.000	0.000	0.000
34	B	130	GLU	-1	-0.913	-0.956	27.721	0.022	0.022	0.000	0.000	0.000	0.000
35	B	132	LEU	0	0.000	-0.011	24.676	-0.006	-0.006	0.000	0.000	0.000	0.000
36	B	133	GLY	0	-0.029	-0.016	27.674	0.000	0.000	0.000	0.000	0.000	0.000
37	B	134	SER	0	-0.054	-0.037	28.988	-0.003	-0.003	0.000	0.000	0.000	0.000
38	B	135	THR	0	-0.033	-0.018	28.808	-0.004	-0.004	0.000	0.000	0.000	0.000
39	B	136	CYS	0	-0.045	-0.016	25.869	0.000	0.000	0.000	0.000	0.000	0.000
40	B	137	GLU	-1	-0.931	-0.972	27.826	-0.025	-0.025	0.000	0.000	0.000	0.000
41	B	138	ALA	0	0.005	0.009	23.242	0.006	0.006	0.000	0.000	0.000	0.000
42	B	139	SER	0	-0.019	-0.031	24.700	-0.001	-0.001	0.000	0.000	0.000	0.000
43	B	140	GLY	0	-0.001	0.006	23.928	0.001	0.001	0.000	0.000	0.000	0.000
44	B	141	TRP	0	-0.029	-0.022	24.505	0.004	0.004	0.000	0.000	0.000	0.000
45	B	142	GLY	0	-0.002	0.000	22.023	-0.003	-0.003	0.000	0.000	0.000	0.000
46	B	143	SER	0	-0.050	-0.056	21.806	0.010	0.010	0.000	0.000	0.000	0.000
47	B	144	ILE	0	0.001	-0.005	23.542	-0.001	-0.001	0.000	0.000	0.000	0.000
48	B	145	GLU	-1	-1.000	-0.972	25.095	-0.099	-0.099	0.000	0.000	0.000	0.000
49	B	146	PRO	0	0.010	-0.002	22.329	-0.010	-0.010	0.000	0.000	0.000	0.000
50	B	147	GLY	0	0.114	0.067	20.365	-0.024	-0.024	0.000	0.000	0.000	0.000
51	B	147	PRO	0	-0.113	-0.090	17.790	0.000	0.000	0.000	0.000	0.000	0.000
52	B	148	ASP	-1	-0.971	-0.995	19.509	-0.188	-0.188	0.000	0.000	0.000	0.000
53	B	148	ASP	-1	-0.914	-0.946	22.367	-0.137	-0.137	0.000	0.000	0.000	0.000
54	B	149	PHE	0	-0.011	-0.015	18.133	-0.018	-0.018	0.000	0.000	0.000	0.000
55	B	150	GLU	-1	-0.935	-0.955	23.970	-0.068	-0.068	0.000	0.000	0.000	0.000
56	B	151	PHE	0	-0.058	-0.032	21.430	-0.005	-0.005	0.000	0.000	0.000	0.000
57	B	152	PRO	0	0.005	0.018	26.757	0.004	0.004	0.000	0.000	0.000	0.000
58	B	153	ASP	-1	-0.944	-0.949	29.535	-0.042	-0.042	0.000	0.000	0.000	0.000
59	B	154	GLU	-1	-0.988	-1.017	31.649	-0.040	-0.040	0.000	0.000	0.000	0.000
60	B	155	ILE	0	-0.044	-0.022	28.280	-0.004	-0.004	0.000	0.000	0.000	0.000
61	B	156	GLN	0	0.004	0.012	27.667	0.002	0.002	0.000	0.000	0.000	0.000
62	B	157	CYS	0	-0.010	-0.008	28.198	0.002	0.002	0.000	0.000	0.000	0.000
63	B	158	VAL	0	-0.002	0.009	25.632	-0.002	-0.002	0.000	0.000	0.000	0.000
64	B	159	GLN	0	-0.007	-0.011	28.135	0.003	0.003	0.000	0.000	0.000	0.000
65	B	160	LEU	0	-0.047	-0.025	23.280	-0.008	-0.008	0.000	0.000	0.000	0.000
66	B	161	THR	0	-0.003	0.005	26.071	0.007	0.007	0.000	0.000	0.000	0.000
67	B	162	LEU	0	0.027	0.021	22.775	-0.007	-0.007	0.000	0.000	0.000	0.000
68	B	163	LEU	0	-0.028	-0.019	22.296	0.002	0.002	0.000	0.000	0.000	0.000
69	B	164	GLN	0	0.019	0.016	22.662	0.006	0.006	0.000	0.000	0.000	0.000
70	B	165	ASN	0	0.058	-0.014	17.549	-0.039	-0.039	0.000	0.000	0.000	0.000
71	B	166	THR	0	-0.027	-0.019	18.000	-0.014	-0.014	0.000	0.000	0.000	0.000
72	B	167	PHE	0	0.006	0.001	19.479	-0.014	-0.014	0.000	0.000	0.000	0.000
73	B	168	CYS	0	0.021	0.039	15.347	-0.043	-0.043	0.000	0.000	0.000	0.000
74	B	169	ALA	0	-0.044	-0.034	14.333	-0.043	-0.043	0.000	0.000	0.000	0.000
75	B	170	ASP	-1	-0.986	-0.986	14.845	-0.150	-0.150	0.000	0.000	0.000	0.000
76	B	171	ALA	0	-0.026	0.005	16.622	-0.024	-0.024	0.000	0.000	0.000	0.000
77	B	172	HIS	0	-0.060	-0.039	11.233	-0.094	-0.094	0.000	0.000	0.000	0.000
78	B	173	PRO	0	-0.016	-0.005	8.790	0.069	0.069	0.000	0.000	0.000	0.000
79	B	174	ASP	-1	-0.936	-0.973	5.741	-2.323	-2.331	-0.001	-0.009	0.018	0.000
80	B	175	LYS	1	0.837	0.921	7.290	-0.936	-0.936	0.000	0.000	0.000	0.000
81	B	176	VAL	0	0.054	0.034	9.759	0.025	0.025	0.000	0.000	0.000	0.000
82	B	177	THR	0	-0.035	-0.045	11.306	-0.030	-0.030	0.000	0.000	0.000	0.000
83	B	178	GLU	-1	-0.899	-0.966	14.166	0.264	0.264	0.000	0.000	0.000	0.000
84	B	179	SER	0	-0.048	-0.004	14.678	-0.013	-0.013	0.000	0.000	0.000	0.000
85	B	180	MET	0	-0.047	0.015	10.011	-0.046	-0.046	0.000	0.000	0.000	0.000
86	B	181	LEU	0	-0.006	0.014	16.109	-0.006	-0.006	0.000	0.000	0.000	0.000
87	B	183	ALA	0	0.004	0.003	19.089	0.012	0.012	0.000	0.000	0.000	0.000
88	B	184	GLY	0	0.075	0.030	20.485	-0.021	-0.021	0.000	0.000	0.000	0.000
89	B	184	TYR	0	-0.019	-0.010	22.796	0.018	0.018	0.000	0.000	0.000	0.000
90	B	185	LEU	0	0.043	0.010	23.099	-0.008	-0.008	0.000	0.000	0.000	0.000
91	B	186	PRO	0	-0.039	-0.005	25.556	-0.009	-0.009	0.000	0.000	0.000	0.000
92	B	187	GLY	0	0.052	0.027	25.303	-0.005	-0.005	0.000	0.000	0.000	0.000
93	B	188	GLY	0	-0.038	-0.020	25.578	0.011	0.011	0.000	0.000	0.000	0.000
94	B	188	LYS	1	0.869	0.942	25.901	0.058	0.058	0.000	0.000	0.000	0.000
95	B	189	ASP	-1	-0.763	-0.862	19.604	-0.158	-0.158	0.000	0.000	0.000	0.000
96	B	190	THR	0	-0.049	0.003	18.936	0.013	0.013	0.000	0.000	0.000	0.000
97	B	191	CYS	0	-0.007	0.001	18.504	-0.039	-0.039	0.000	0.000	0.000	0.000
98	B	192	MET	0	0.031	-0.013	13.604	0.008	0.008	0.000	0.000	0.000	0.000
99	B	193	GLY	0	0.021	0.017	17.888	0.015	0.015	0.000	0.000	0.000	0.000
100	B	194	ASP	-1	-0.780	-0.890	19.221	-0.072	-0.072	0.000	0.000	0.000	0.000
101	B	195	SER	0	-0.035	-0.026	14.417	0.004	0.004	0.000	0.000	0.000	0.000
102	B	196	GLY	0	-0.044	-0.014	17.165	0.009	0.009	0.000	0.000	0.000	0.000
103	B	197	GLY	0	0.010	0.019	18.729	0.013	0.013	0.000	0.000	0.000	0.000
104	B	198	PRO	0	-0.039	-0.016	21.172	0.003	0.003	0.000	0.000	0.000	0.000
105	B	199	LEU	0	0.030	0.040	21.239	-0.010	-0.010	0.000	0.000	0.000	0.000
106	B	200	ILE	0	0.006	-0.010	24.021	0.012	0.012	0.000	0.000	0.000	0.000
107	B	202	ASN	0	0.022	0.000	28.746	0.001	0.001	0.000	0.000	0.000	0.000
108	B	203	GLY	0	-0.027	-0.012	32.209	0.003	0.003	0.000	0.000	0.000	0.000
109	B	208	MET	0	-0.017	0.024	29.199	0.004	0.004	0.000	0.000	0.000	0.000
110	B	209	TRP	0	-0.024	-0.022	23.282	-0.002	-0.002	0.000	0.000	0.000	0.000
111	B	210	GLN	0	0.013	-0.022	24.394	0.014	0.014	0.000	0.000	0.000	0.000
112	B	211	GLY	0	0.059	0.019	20.783	0.015	0.015	0.000	0.000	0.000	0.000
113	B	212	ILE	0	-0.053	-0.018	16.705	-0.005	-0.005	0.000	0.000	0.000	0.000
114	B	213	THR	0	0.021	-0.015	16.887	0.009	0.009	0.000	0.000	0.000	0.000
115	B	214	SER	0	-0.064	-0.011	12.421	0.011	0.011	0.000	0.000	0.000	0.000
116	B	215	TRP	0	0.039	0.007	10.297	-0.125	-0.125	0.000	0.000	0.000	0.000
117	B	216	GLY	0	0.067	0.018	12.288	0.059	0.059	0.000	0.000	0.000	0.000
118	B	217	HIS	0	-0.051	-0.017	12.476	-0.103	-0.103	0.000	0.000	0.000	0.000
119	B	218	THR	0	0.017	0.016	14.739	0.036	0.036	0.000	0.000	0.000	0.000
120	B	219	PRO	0	-0.045	-0.015	16.400	-0.027	-0.027	0.000	0.000	0.000	0.000
121	B	221	GLY	0	-0.003	0.000	19.948	0.016	0.016	0.000	0.000	0.000	0.000
122	B	221	SER	0	-0.041	-0.020	19.915	0.011	0.011	0.000	0.000	0.000	0.000
123	B	222	ALA	0	0.017	0.002	21.996	0.006	0.006	0.000	0.000	0.000	0.000
124	B	223	ASN	0	-0.130	-0.083	22.485	-0.003	-0.003	0.000	0.000	0.000	0.000
125	B	224	LYS	1	0.920	0.964	16.362	0.255	0.255	0.000	0.000	0.000	0.000
126	B	225	PRO	0	-0.044	-0.008	18.789	-0.002	-0.002	0.000	0.000	0.000	0.000
127	B	226	SER	0	0.048	0.007	16.128	-0.045	-0.045	0.000	0.000	0.000	0.000
128	B	227	ILE	0	0.006	-0.014	12.716	0.043	0.043	0.000	0.000	0.000	0.000
129	B	228	TYR	0	-0.002	-0.001	15.322	-0.012	-0.012	0.000	0.000	0.000	0.000
130	B	229	THR	0	0.004	0.004	15.101	0.015	0.015	0.000	0.000	0.000	0.000
131	B	230	LYS	1	0.929	0.978	16.610	-0.130	-0.130	0.000	0.000	0.000	0.000
132	B	231	LEU	0	0.054	0.016	19.527	0.025	0.025	0.000	0.000	0.000	0.000
133	B	232	ILE	0	-0.024	-0.007	21.806	0.011	0.011	0.000	0.000	0.000	0.000
134	B	233	PHE	0	-0.041	-0.024	17.841	0.003	0.003	0.000	0.000	0.000	0.000
135	B	234	TYR	0	-0.037	-0.060	15.351	0.012	0.012	0.000	0.000	0.000	0.000
136	B	235	LEU	0	0.014	0.007	21.996	-0.003	-0.003	0.000	0.000	0.000	0.000
137	B	236	ASP	-1	-0.852	-0.917	25.414	0.114	0.114	0.000	0.000	0.000	0.000
138	B	237	TRP	0	-0.002	0.008	19.441	0.000	0.000	0.000	0.000	0.000	0.000
139	B	238	ILE	0	-0.022	-0.009	22.451	-0.005	-0.005	0.000	0.000	0.000	0.000
140	B	239	ASP	-1	-0.878	-0.940	24.808	0.075	0.075	0.000	0.000	0.000	0.000
141	B	240	ASP	-1	-0.926	-0.955	25.515	0.123	0.123	0.000	0.000	0.000	0.000
142	B	241	THR	0	-0.070	-0.049	23.148	-0.003	-0.003	0.000	0.000	0.000	0.000
143	B	242	ILE	0	-0.062	-0.031	25.752	-0.009	-0.009	0.000	0.000	0.000	0.000
144	B	243	THR	0	-0.068	-0.037	28.570	-0.010	-0.010	0.000	0.000	0.000	0.000
145	B	244	GLU	-1	-0.945	-0.974	27.908	0.088	0.088	0.000	0.000	0.000	0.000
146	B	245	ASN	0	-0.146	-0.056	27.032	0.001	0.001	0.000	0.000	0.000	0.000
147	B	246	PRO	0	-0.040	-0.020	29.787	-0.006	-0.006	0.000	0.000	0.000	0.000

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