FMO DATABASE

FMODB ID: R9R58

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1287594.504102
FMO2-HF: Nuclear repulsion	1228270.902992
FMO2-HF: Total energy	-59323.601109
FMO2-MP2: Total energy	-59489.299639

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.
-8.548	-4.328	-0.029	-2.08	-2.111	-0.007

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 : -0.032

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	-0.831	-0.878	3.299	-2.382	1.382	-0.045	-1.879	-1.840	-0.006
4	B	99	TYR	0	0.005	0.009	3.695	-1.263	-0.782	0.017	-0.191	-0.308	-0.001
5	B	100	SER	0	0.008	-0.012	7.162	0.114	0.114	0.000	0.000	0.000	0.000
6	B	101	HIS	0	0.005	-0.002	9.555	-0.058	-0.058	0.000	0.000	0.000	0.000
7	B	102	ASP	-1	-0.874	-0.880	10.509	-0.604	-0.604	0.000	0.000	0.000	0.000
8	B	103	LEU	0	0.001	0.005	12.198	0.029	0.029	0.000	0.000	0.000	0.000
9	B	104	MET	0	-0.019	-0.015	15.500	0.009	0.009	0.000	0.000	0.000	0.000
10	B	105	LEU	0	0.012	0.023	17.680	0.007	0.007	0.000	0.000	0.000	0.000
11	B	106	LEU	0	0.017	-0.003	20.296	-0.002	-0.002	0.000	0.000	0.000	0.000
12	B	107	ARG	1	0.929	0.975	23.564	0.081	0.081	0.000	0.000	0.000	0.000
13	B	108	LEU	0	0.011	0.007	27.124	-0.001	-0.001	0.000	0.000	0.000	0.000
14	B	109	GLN	0	-0.037	-0.023	29.817	0.010	0.010	0.000	0.000	0.000	0.000
15	B	110	SER	0	-0.003	-0.009	32.451	0.005	0.005	0.000	0.000	0.000	0.000
16	B	111	PRO	0	0.014	0.004	33.895	-0.005	-0.005	0.000	0.000	0.000	0.000
17	B	112	ALA	0	0.057	0.050	33.402	0.001	0.001	0.000	0.000	0.000	0.000
18	B	113	LYS	1	0.883	0.935	35.462	0.059	0.059	0.000	0.000	0.000	0.000
19	B	114	ILE	0	0.045	0.020	35.976	-0.002	-0.002	0.000	0.000	0.000	0.000
20	B	115	THR	0	-0.074	-0.041	38.635	0.005	0.005	0.000	0.000	0.000	0.000
21	B	116	ASP	-1	-0.793	-0.905	39.336	-0.059	-0.059	0.000	0.000	0.000	0.000
22	B	117	ALA	0	-0.002	0.009	37.295	-0.002	-0.002	0.000	0.000	0.000	0.000
23	B	118	VAL	0	-0.022	0.002	33.567	-0.005	-0.005	0.000	0.000	0.000	0.000
24	B	119	LYS	1	0.832	0.892	34.133	0.073	0.073	0.000	0.000	0.000	0.000
25	B	120	VAL	0	0.014	0.007	31.087	-0.006	-0.006	0.000	0.000	0.000	0.000
26	B	121	LEU	0	0.011	0.021	27.460	0.004	0.004	0.000	0.000	0.000	0.000
27	B	122	GLU	-1	-0.930	-0.967	29.536	-0.074	-0.074	0.000	0.000	0.000	0.000
28	B	123	LEU	0	0.024	0.011	25.048	-0.007	-0.007	0.000	0.000	0.000	0.000
29	B	124	PRO	0	-0.014	-0.005	25.011	0.008	0.008	0.000	0.000	0.000	0.000
30	B	125	THR	0	0.000	-0.020	28.247	0.003	0.003	0.000	0.000	0.000	0.000
31	B	127	GLN	0	-0.032	-0.021	29.467	0.010	0.010	0.000	0.000	0.000	0.000
32	B	128	GLU	-1	-0.845	-0.916	24.398	-0.048	-0.048	0.000	0.000	0.000	0.000
33	B	129	PRO	0	-0.020	0.007	24.125	0.003	0.003	0.000	0.000	0.000	0.000
34	B	130	GLU	-1	-0.912	-0.954	27.310	-0.048	-0.048	0.000	0.000	0.000	0.000
35	B	132	LEU	0	-0.004	-0.021	24.127	-0.006	-0.006	0.000	0.000	0.000	0.000
36	B	133	GLY	0	-0.029	-0.018	27.618	0.007	0.007	0.000	0.000	0.000	0.000
37	B	134	SER	0	-0.062	-0.030	28.755	-0.003	-0.003	0.000	0.000	0.000	0.000
38	B	135	THR	0	-0.032	-0.014	28.857	-0.007	-0.007	0.000	0.000	0.000	0.000
39	B	136	CYS	0	-0.042	-0.018	25.933	0.001	0.001	0.000	0.000	0.000	0.000
40	B	137	GLU	-1	-0.873	-0.936	27.873	-0.105	-0.105	0.000	0.000	0.000	0.000
41	B	138	ALA	0	0.008	0.013	23.220	-0.004	-0.004	0.000	0.000	0.000	0.000
42	B	139	SER	0	-0.018	-0.028	24.717	0.012	0.012	0.000	0.000	0.000	0.000
43	B	140	GLY	0	0.001	0.006	23.962	-0.016	-0.016	0.000	0.000	0.000	0.000
44	B	141	TRP	0	-0.045	-0.027	24.535	0.010	0.010	0.000	0.000	0.000	0.000
45	B	142	GLY	0	0.005	0.001	22.040	0.000	0.000	0.000	0.000	0.000	0.000
46	B	143	SER	0	-0.051	-0.053	21.867	0.022	0.022	0.000	0.000	0.000	0.000
47	B	144	ILE	0	-0.006	-0.011	23.551	-0.006	-0.006	0.000	0.000	0.000	0.000
48	B	145	GLU	-1	-1.001	-0.971	25.107	-0.131	-0.131	0.000	0.000	0.000	0.000
49	B	146	PRO	0	0.002	-0.007	22.334	-0.019	-0.019	0.000	0.000	0.000	0.000
50	B	147	GLY	0	0.106	0.062	20.363	-0.035	-0.035	0.000	0.000	0.000	0.000
51	B	147	PRO	0	-0.116	-0.089	17.753	0.006	0.006	0.000	0.000	0.000	0.000
52	B	148	ASP	-1	-0.970	-0.994	19.493	-0.195	-0.195	0.000	0.000	0.000	0.000
53	B	148	ASP	-1	-0.905	-0.943	22.346	-0.174	-0.174	0.000	0.000	0.000	0.000
54	B	149	PHE	0	-0.004	-0.015	17.920	-0.026	-0.026	0.000	0.000	0.000	0.000
55	B	150	GLU	-1	-0.931	-0.954	23.964	-0.112	-0.112	0.000	0.000	0.000	0.000
56	B	151	PHE	0	-0.048	-0.027	21.297	-0.011	-0.011	0.000	0.000	0.000	0.000
57	B	152	PRO	0	0.003	0.022	26.823	0.010	0.010	0.000	0.000	0.000	0.000
58	B	153	ASP	-1	-0.943	-0.958	29.549	-0.108	-0.108	0.000	0.000	0.000	0.000
59	B	154	GLU	-1	-0.963	-1.005	31.667	-0.106	-0.106	0.000	0.000	0.000	0.000
60	B	155	ILE	0	-0.048	-0.012	28.074	-0.005	-0.005	0.000	0.000	0.000	0.000
61	B	156	GLN	0	0.001	0.004	27.649	0.012	0.012	0.000	0.000	0.000	0.000
62	B	157	CYS	0	-0.023	-0.020	28.229	-0.009	-0.009	0.000	0.000	0.000	0.000
63	B	158	VAL	0	-0.013	0.002	25.697	0.007	0.007	0.000	0.000	0.000	0.000
64	B	159	GLN	0	-0.024	-0.017	28.173	0.002	0.002	0.000	0.000	0.000	0.000
65	B	160	LEU	0	-0.023	-0.006	22.855	-0.002	-0.002	0.000	0.000	0.000	0.000
66	B	161	THR	0	-0.002	0.002	26.117	0.009	0.009	0.000	0.000	0.000	0.000
67	B	162	LEU	0	0.043	0.029	22.734	-0.014	-0.014	0.000	0.000	0.000	0.000
68	B	163	LEU	0	-0.024	-0.016	22.351	0.018	0.018	0.000	0.000	0.000	0.000
69	B	164	GLN	0	0.018	0.013	22.648	-0.004	-0.004	0.000	0.000	0.000	0.000
70	B	165	ASN	0	0.058	-0.010	16.992	-0.015	-0.015	0.000	0.000	0.000	0.000
71	B	166	THR	0	-0.023	-0.017	18.000	-0.017	-0.017	0.000	0.000	0.000	0.000
72	B	167	PHE	0	0.010	0.004	19.479	0.004	0.004	0.000	0.000	0.000	0.000
73	B	168	CYS	0	0.012	0.035	15.360	-0.053	-0.053	0.000	0.000	0.000	0.000
74	B	169	ALA	0	-0.035	-0.026	14.332	-0.037	-0.037	0.000	0.000	0.000	0.000
75	B	170	ASP	-1	-0.983	-0.982	14.845	-0.061	-0.061	0.000	0.000	0.000	0.000
76	B	171	ALA	0	-0.030	0.008	16.622	0.000	0.000	0.000	0.000	0.000	0.000
77	B	172	HIS	0	-0.032	-0.022	11.292	-0.052	-0.052	0.000	0.000	0.000	0.000
78	B	173	PRO	0	-0.010	0.002	8.602	0.101	0.101	0.000	0.000	0.000	0.000
79	B	174	ASP	-1	-0.904	-0.969	5.581	-2.302	-2.327	-0.001	-0.010	0.037	0.000
80	B	175	LYS	1	0.809	0.889	7.533	-0.763	-0.763	0.000	0.000	0.000	0.000
81	B	176	VAL	0	0.040	0.022	9.759	-0.146	-0.146	0.000	0.000	0.000	0.000
82	B	177	THR	0	-0.042	-0.046	10.887	0.064	0.064	0.000	0.000	0.000	0.000
83	B	178	GLU	-1	-0.884	-0.960	13.702	0.045	0.045	0.000	0.000	0.000	0.000
84	B	179	SER	0	-0.029	0.001	13.614	0.009	0.009	0.000	0.000	0.000	0.000
85	B	180	MET	0	-0.084	-0.007	9.437	-0.051	-0.051	0.000	0.000	0.000	0.000
86	B	181	LEU	0	0.003	0.019	15.674	0.046	0.046	0.000	0.000	0.000	0.000
87	B	183	ALA	0	0.006	0.002	19.137	0.032	0.032	0.000	0.000	0.000	0.000
88	B	184	GLY	0	0.079	0.032	20.525	-0.029	-0.029	0.000	0.000	0.000	0.000
89	B	184	TYR	0	-0.015	-0.011	22.832	0.024	0.024	0.000	0.000	0.000	0.000
90	B	185	LEU	0	0.036	0.011	23.001	-0.004	-0.004	0.000	0.000	0.000	0.000
91	B	186	PRO	0	-0.030	-0.004	25.565	-0.003	-0.003	0.000	0.000	0.000	0.000
92	B	187	GLY	0	0.050	0.029	25.323	0.001	0.001	0.000	0.000	0.000	0.000
93	B	188	GLY	0	-0.045	-0.022	25.586	0.012	0.012	0.000	0.000	0.000	0.000
94	B	188	LYS	1	0.807	0.908	25.930	0.121	0.121	0.000	0.000	0.000	0.000
95	B	189	ASP	-1	-0.778	-0.872	19.675	-0.282	-0.282	0.000	0.000	0.000	0.000
96	B	190	THR	0	-0.016	0.029	19.021	0.013	0.013	0.000	0.000	0.000	0.000
97	B	191	CYS	0	-0.020	0.005	18.520	-0.040	-0.040	0.000	0.000	0.000	0.000
98	B	192	MET	0	0.015	-0.021	13.764	-0.017	-0.017	0.000	0.000	0.000	0.000
99	B	193	GLY	0	0.016	0.013	17.903	0.034	0.034	0.000	0.000	0.000	0.000
100	B	194	ASP	-1	-0.775	-0.884	19.207	-0.218	-0.218	0.000	0.000	0.000	0.000
101	B	195	SER	0	-0.049	-0.034	14.575	0.017	0.017	0.000	0.000	0.000	0.000
102	B	196	GLY	0	-0.028	-0.008	17.203	0.023	0.023	0.000	0.000	0.000	0.000
103	B	197	GLY	0	0.009	0.019	18.770	0.030	0.030	0.000	0.000	0.000	0.000
104	B	198	PRO	0	-0.041	-0.016	21.218	-0.014	-0.014	0.000	0.000	0.000	0.000
105	B	199	LEU	0	0.027	0.036	21.294	0.000	0.000	0.000	0.000	0.000	0.000
106	B	200	ILE	0	-0.006	-0.014	24.070	0.009	0.009	0.000	0.000	0.000	0.000
107	B	202	ASN	0	0.022	-0.003	28.799	0.002	0.002	0.000	0.000	0.000	0.000
108	B	203	GLY	0	-0.017	-0.006	32.256	0.005	0.005	0.000	0.000	0.000	0.000
109	B	208	MET	0	-0.016	0.028	28.997	0.002	0.002	0.000	0.000	0.000	0.000
110	B	209	TRP	0	-0.027	-0.016	23.497	-0.003	-0.003	0.000	0.000	0.000	0.000
111	B	210	GLN	0	0.004	-0.033	24.242	0.002	0.002	0.000	0.000	0.000	0.000
112	B	211	GLY	0	0.061	0.018	20.818	0.000	0.000	0.000	0.000	0.000	0.000
113	B	212	ILE	0	-0.050	-0.022	17.211	0.018	0.018	0.000	0.000	0.000	0.000
114	B	213	THR	0	0.005	-0.019	16.900	-0.021	-0.021	0.000	0.000	0.000	0.000
115	B	214	SER	0	-0.067	-0.040	12.228	-0.032	-0.032	0.000	0.000	0.000	0.000
116	B	215	TRP	0	0.028	0.001	10.194	-0.126	-0.126	0.000	0.000	0.000	0.000
117	B	216	GLY	0	0.057	0.017	12.310	0.089	0.089	0.000	0.000	0.000	0.000
118	B	217	HIS	0	-0.063	-0.023	12.492	-0.086	-0.086	0.000	0.000	0.000	0.000
119	B	218	THR	0	0.004	0.005	14.750	0.011	0.011	0.000	0.000	0.000	0.000
120	B	219	PRO	0	-0.020	-0.004	16.399	-0.007	-0.007	0.000	0.000	0.000	0.000
121	B	221	GLY	0	0.019	0.012	19.958	0.026	0.026	0.000	0.000	0.000	0.000
122	B	221	SER	0	-0.039	-0.026	19.957	0.029	0.029	0.000	0.000	0.000	0.000
123	B	222	ALA	0	0.013	-0.004	22.006	0.000	0.000	0.000	0.000	0.000	0.000
124	B	223	ASN	0	-0.131	-0.086	22.485	-0.001	-0.001	0.000	0.000	0.000	0.000
125	B	224	LYS	1	0.886	0.942	16.326	0.233	0.233	0.000	0.000	0.000	0.000
126	B	225	PRO	0	-0.035	-0.003	19.009	-0.010	-0.010	0.000	0.000	0.000	0.000
127	B	226	SER	0	0.043	0.007	16.159	-0.054	-0.054	0.000	0.000	0.000	0.000
128	B	227	ILE	0	-0.004	-0.020	12.732	0.069	0.069	0.000	0.000	0.000	0.000
129	B	228	TYR	0	-0.005	-0.017	15.369	-0.023	-0.023	0.000	0.000	0.000	0.000
130	B	229	THR	0	0.003	0.004	14.870	0.014	0.014	0.000	0.000	0.000	0.000
131	B	230	LYS	1	0.854	0.934	16.410	0.091	0.091	0.000	0.000	0.000	0.000
132	B	231	LEU	0	0.047	0.017	19.037	0.012	0.012	0.000	0.000	0.000	0.000
133	B	232	ILE	0	-0.031	-0.008	21.262	0.009	0.009	0.000	0.000	0.000	0.000
134	B	233	PHE	0	-0.039	-0.026	17.260	0.014	0.014	0.000	0.000	0.000	0.000
135	B	234	TYR	0	-0.022	-0.044	14.424	-0.001	-0.001	0.000	0.000	0.000	0.000
136	B	235	LEU	0	0.021	0.013	21.055	-0.003	-0.003	0.000	0.000	0.000	0.000
137	B	236	ASP	-1	-0.872	-0.928	24.396	-0.031	-0.031	0.000	0.000	0.000	0.000
138	B	237	TRP	0	0.017	0.016	18.923	-0.007	-0.007	0.000	0.000	0.000	0.000
139	B	238	ILE	0	-0.020	-0.007	21.754	-0.006	-0.006	0.000	0.000	0.000	0.000
140	B	239	ASP	-1	-0.868	-0.936	23.954	-0.058	-0.058	0.000	0.000	0.000	0.000
141	B	240	ASP	-1	-0.939	-0.952	24.697	-0.028	-0.028	0.000	0.000	0.000	0.000
142	B	241	THR	0	-0.064	-0.046	22.452	0.001	0.001	0.000	0.000	0.000	0.000
143	B	242	ILE	0	-0.057	-0.031	25.082	0.000	0.000	0.000	0.000	0.000	0.000
144	B	243	THR	0	-0.067	-0.043	27.882	0.004	0.004	0.000	0.000	0.000	0.000
145	B	244	GLU	-1	-0.926	-0.964	27.314	-0.024	-0.024	0.000	0.000	0.000	0.000
146	B	245	ASN	0	-0.177	-0.075	25.983	-0.004	-0.004	0.000	0.000	0.000	0.000
147	B	246	PRO	0	-0.034	-0.017	29.282	-0.008	-0.008	0.000	0.000	0.000	0.000

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