FMO DATABASE

FMODB ID: ZV7QN

Calculation Name: 2H1E-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2H1E

Chain ID: A

ChEMBL ID:

UniProt ID: P32657

Base Structure: X-ray

Registration Date: 2023-09-22

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	166
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1714726.1805
FMO2-HF: Nuclear repulsion	1645014.946456
FMO2-HF: Total energy	-69711.234044
FMO2-MP2: Total energy	-69916.43668

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(A:11:ASP)

Summations of interaction energy for fragment #1(A:11:ASP)

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.
128.135	132.883	0.172	-2.96	-1.96	-0.016

Interaction energy analysis for fragmet #1(A:11:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.969 / q_NPA : -0.984

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	A	13	HIS	0	0.057	0.026	3.866	-4.207	-1.912	-0.027	-1.298	-0.969	0.002
4	A	14	GLY	0	-0.052	-0.013	7.218	-2.324	-2.324	0.000	0.000	0.000	0.000
5	A	15	ILE	0	-0.008	-0.014	9.035	-0.168	-0.168	0.000	0.000	0.000	0.000
6	A	16	ASP	-1	-0.905	-0.945	9.809	21.763	21.763	0.000	0.000	0.000	0.000
7	A	17	ILE	0	-0.015	-0.017	11.212	-1.241	-1.241	0.000	0.000	0.000	0.000
8	A	18	VAL	0	0.004	0.016	14.977	0.373	0.373	0.000	0.000	0.000	0.000
9	A	19	ILE	0	0.008	0.013	17.369	-0.556	-0.556	0.000	0.000	0.000	0.000
10	A	20	ASN	0	0.073	0.030	20.372	-0.833	-0.833	0.000	0.000	0.000	0.000
11	A	21	HIS	0	0.019	0.072	22.591	0.897	0.897	0.000	0.000	0.000	0.000
12	A	22	ARG	1	0.857	0.933	25.300	-12.039	-12.039	0.000	0.000	0.000	0.000
13	A	23	LEU	0	0.009	0.011	27.920	0.218	0.218	0.000	0.000	0.000	0.000
14	A	24	LYS	1	0.864	0.939	27.633	-10.289	-10.289	0.000	0.000	0.000	0.000
15	A	25	THR	0	-0.002	-0.034	27.836	-0.439	-0.439	0.000	0.000	0.000	0.000
16	A	26	SER	0	-0.067	-0.042	30.464	0.005	0.005	0.000	0.000	0.000	0.000
17	A	27	LEU	0	-0.040	0.012	32.048	-0.184	-0.184	0.000	0.000	0.000	0.000
18	A	28	GLU	-1	-0.939	-0.977	34.610	7.617	7.617	0.000	0.000	0.000	0.000
19	A	29	GLU	-1	-0.873	-0.953	36.574	8.103	8.103	0.000	0.000	0.000	0.000
20	A	30	GLY	0	-0.032	-0.022	37.635	0.023	0.023	0.000	0.000	0.000	0.000
21	A	31	LYS	1	0.937	0.975	35.507	-8.273	-8.273	0.000	0.000	0.000	0.000
22	A	32	VAL	0	-0.014	0.005	32.357	0.093	0.093	0.000	0.000	0.000	0.000
23	A	33	LEU	0	-0.017	-0.007	35.564	-0.067	-0.067	0.000	0.000	0.000	0.000
24	A	34	GLU	-1	-0.964	-0.983	38.735	7.550	7.550	0.000	0.000	0.000	0.000
25	A	35	LYS	1	0.864	0.937	39.361	-7.160	-7.160	0.000	0.000	0.000	0.000
26	A	36	THR	0	0.006	-0.002	39.633	-0.128	-0.128	0.000	0.000	0.000	0.000
27	A	37	VAL	0	0.026	0.016	34.487	0.121	0.121	0.000	0.000	0.000	0.000
28	A	38	PRO	0	0.004	0.017	31.804	0.001	0.001	0.000	0.000	0.000	0.000
29	A	39	ASP	-1	-0.816	-0.907	32.203	9.159	9.159	0.000	0.000	0.000	0.000
30	A	40	LEU	0	-0.014	-0.042	24.697	0.127	0.127	0.000	0.000	0.000	0.000
31	A	41	ASN	0	-0.006	-0.008	27.877	0.742	0.742	0.000	0.000	0.000	0.000
32	A	42	ASN	0	0.087	0.053	29.925	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	43	CYS	0	-0.039	-0.014	26.576	0.057	0.057	0.000	0.000	0.000	0.000
34	A	44	LYS	1	0.855	0.916	24.436	-11.044	-11.044	0.000	0.000	0.000	0.000
35	A	45	GLU	-1	-0.970	-0.968	26.467	9.700	9.700	0.000	0.000	0.000	0.000
36	A	46	ASN	0	0.037	-0.002	29.411	-0.057	-0.057	0.000	0.000	0.000	0.000
37	A	47	TYR	0	-0.014	0.004	26.539	-0.220	-0.220	0.000	0.000	0.000	0.000
38	A	48	GLU	-1	-0.789	-0.858	23.960	11.998	11.998	0.000	0.000	0.000	0.000
39	A	49	PHE	0	0.004	-0.025	20.442	-0.440	-0.440	0.000	0.000	0.000	0.000
40	A	50	LEU	0	-0.011	0.014	19.431	0.471	0.471	0.000	0.000	0.000	0.000
41	A	51	ILE	0	-0.027	-0.017	13.553	-0.212	-0.212	0.000	0.000	0.000	0.000
42	A	52	LYS	1	0.888	0.970	10.627	-20.860	-20.860	0.000	0.000	0.000	0.000
43	A	53	TRP	0	0.033	-0.007	9.645	0.417	0.417	0.000	0.000	0.000	0.000
44	A	54	THR	0	0.000	-0.027	5.309	-1.168	-1.168	0.000	0.000	0.000	0.000
45	A	55	ASP	-1	-0.863	-0.937	2.849	39.628	42.081	0.199	-1.662	-0.991	-0.018
46	A	56	GLU	-1	-0.958	-0.964	6.256	28.386	28.386	0.000	0.000	0.000	0.000
47	A	57	SER	0	-0.043	-0.064	9.448	-1.857	-1.857	0.000	0.000	0.000	0.000
48	A	58	HIS	0	0.059	0.007	12.854	0.064	0.064	0.000	0.000	0.000	0.000
49	A	59	LEU	0	-0.042	-0.010	15.830	-0.844	-0.844	0.000	0.000	0.000	0.000
50	A	60	HIS	1	0.805	0.882	12.791	-22.189	-22.189	0.000	0.000	0.000	0.000
51	A	61	ASN	0	0.060	0.043	14.638	1.507	1.507	0.000	0.000	0.000	0.000
52	A	62	THR	0	-0.026	-0.019	15.990	-0.408	-0.408	0.000	0.000	0.000	0.000
53	A	63	TRP	0	-0.039	-0.015	18.127	-0.073	-0.073	0.000	0.000	0.000	0.000
54	A	64	GLU	-1	-0.775	-0.837	16.933	16.787	16.787	0.000	0.000	0.000	0.000
55	A	65	THR	0	0.028	0.004	20.427	-0.640	-0.640	0.000	0.000	0.000	0.000
56	A	66	TYR	0	0.017	-0.029	20.694	0.505	0.505	0.000	0.000	0.000	0.000
57	A	67	GLU	-1	-1.008	-0.996	20.921	12.282	12.282	0.000	0.000	0.000	0.000
58	A	68	SER	0	-0.037	-0.042	20.100	0.138	0.138	0.000	0.000	0.000	0.000
59	A	69	ILE	0	-0.003	0.009	16.062	0.760	0.760	0.000	0.000	0.000	0.000
60	A	70	GLY	0	0.019	0.023	16.246	1.031	1.031	0.000	0.000	0.000	0.000
61	A	71	GLN	0	-0.101	-0.060	15.398	0.429	0.429	0.000	0.000	0.000	0.000
62	A	72	VAL	0	0.061	0.061	12.242	1.516	1.516	0.000	0.000	0.000	0.000
63	A	73	ARG	1	0.873	0.928	5.580	-36.134	-36.134	0.000	0.000	0.000	0.000
64	A	74	GLY	0	0.049	0.019	11.158	-0.033	-0.033	0.000	0.000	0.000	0.000
65	A	75	LEU	0	0.091	0.043	12.602	-0.735	-0.735	0.000	0.000	0.000	0.000
66	A	76	LYS	1	0.919	0.960	16.071	-14.351	-14.351	0.000	0.000	0.000	0.000
67	A	77	ARG	1	0.873	0.938	11.082	-20.096	-20.096	0.000	0.000	0.000	0.000
68	A	78	LEU	0	0.043	0.040	17.096	-0.382	-0.382	0.000	0.000	0.000	0.000
69	A	79	ASP	-1	-0.877	-0.937	19.004	12.478	12.478	0.000	0.000	0.000	0.000
70	A	80	ASN	0	-0.069	-0.066	19.894	-0.108	-0.108	0.000	0.000	0.000	0.000
71	A	81	TYR	0	0.037	-0.018	20.494	-0.376	-0.376	0.000	0.000	0.000	0.000
72	A	82	CYS	0	-0.018	-0.017	22.300	-0.533	-0.533	0.000	0.000	0.000	0.000
73	A	83	LYS	1	0.907	0.950	24.936	-10.806	-10.806	0.000	0.000	0.000	0.000
74	A	84	GLN	0	0.062	0.047	24.630	0.018	0.018	0.000	0.000	0.000	0.000
75	A	85	PHE	0	-0.015	-0.021	23.015	-0.226	-0.226	0.000	0.000	0.000	0.000
76	A	86	ILE	0	-0.033	-0.005	26.544	-0.146	-0.146	0.000	0.000	0.000	0.000
77	A	87	ILE	0	-0.049	-0.042	28.483	-0.264	-0.264	0.000	0.000	0.000	0.000
78	A	88	GLU	-1	-0.947	-0.976	29.591	9.439	9.439	0.000	0.000	0.000	0.000
79	A	89	ASP	-1	-0.838	-0.910	30.769	8.749	8.749	0.000	0.000	0.000	0.000
80	A	90	GLN	0	0.022	-0.024	32.606	-0.485	-0.485	0.000	0.000	0.000	0.000
81	A	91	GLN	0	-0.080	-0.038	34.325	-0.187	-0.187	0.000	0.000	0.000	0.000
82	A	92	VAL	0	0.068	0.050	35.332	-0.209	-0.209	0.000	0.000	0.000	0.000
83	A	93	ARG	1	0.852	0.918	35.004	-8.377	-8.377	0.000	0.000	0.000	0.000
84	A	94	LEU	0	-0.108	-0.046	38.274	-0.213	-0.213	0.000	0.000	0.000	0.000
85	A	95	ASP	-1	-0.895	-0.971	40.393	7.155	7.155	0.000	0.000	0.000	0.000
86	A	96	PRO	0	-0.060	-0.021	42.190	-0.148	-0.148	0.000	0.000	0.000	0.000
87	A	97	TYR	0	-0.110	-0.056	42.958	-0.128	-0.128	0.000	0.000	0.000	0.000
88	A	98	VAL	0	0.054	0.076	40.946	0.036	0.036	0.000	0.000	0.000	0.000
89	A	99	THR	0	-0.069	-0.050	43.301	-0.175	-0.175	0.000	0.000	0.000	0.000
90	A	100	ALA	0	0.009	-0.014	43.043	0.131	0.131	0.000	0.000	0.000	0.000
91	A	101	GLU	-1	-0.955	-0.978	42.314	6.849	6.849	0.000	0.000	0.000	0.000
92	A	102	ASP	-1	-0.832	-0.919	39.570	7.369	7.369	0.000	0.000	0.000	0.000
93	A	103	ILE	0	-0.042	-0.022	38.378	0.217	0.217	0.000	0.000	0.000	0.000
94	A	104	GLU	-1	-0.944	-0.961	38.021	7.416	7.416	0.000	0.000	0.000	0.000
95	A	105	ILE	0	-0.030	-0.015	35.824	0.167	0.167	0.000	0.000	0.000	0.000
96	A	106	MET	0	-0.028	-0.010	33.650	0.162	0.162	0.000	0.000	0.000	0.000
97	A	107	ASP	-1	-0.851	-0.919	33.137	8.442	8.442	0.000	0.000	0.000	0.000
98	A	108	MET	0	-0.037	-0.021	33.568	0.209	0.209	0.000	0.000	0.000	0.000
99	A	109	GLU	-1	-0.944	-0.975	30.800	9.072	9.072	0.000	0.000	0.000	0.000
100	A	110	ARG	1	0.898	0.956	27.930	-9.591	-9.591	0.000	0.000	0.000	0.000
101	A	111	GLU	-1	-0.971	-0.986	28.589	8.947	8.947	0.000	0.000	0.000	0.000
102	A	112	ARG	1	1.006	1.016	29.357	-9.265	-9.265	0.000	0.000	0.000	0.000
103	A	113	ARG	1	0.789	0.887	21.154	-11.798	-11.798	0.000	0.000	0.000	0.000
104	A	114	LEU	0	-0.072	-0.057	24.674	0.520	0.520	0.000	0.000	0.000	0.000
105	A	115	ASP	-1	-0.870	-0.938	25.588	9.980	9.980	0.000	0.000	0.000	0.000
106	A	116	GLU	-1	-0.938	-0.965	23.227	11.546	11.546	0.000	0.000	0.000	0.000
107	A	117	PHE	0	-0.053	-0.049	18.096	0.585	0.585	0.000	0.000	0.000	0.000
108	A	118	GLU	-1	-0.936	-0.958	21.631	12.279	12.279	0.000	0.000	0.000	0.000
109	A	119	GLU	-1	-0.864	-0.922	23.249	11.145	11.145	0.000	0.000	0.000	0.000
110	A	120	PHE	0	-0.007	-0.020	18.176	0.384	0.384	0.000	0.000	0.000	0.000
111	A	121	HIS	0	-0.010	0.019	18.784	1.098	1.098	0.000	0.000	0.000	0.000
112	A	122	VAL	0	0.036	0.015	20.196	-0.207	-0.207	0.000	0.000	0.000	0.000
113	A	123	PRO	0	-0.060	-0.029	20.986	0.041	0.041	0.000	0.000	0.000	0.000
114	A	124	GLU	-1	-0.923	-0.961	22.362	11.321	11.321	0.000	0.000	0.000	0.000
115	A	125	ARG	1	0.863	0.913	22.896	-12.548	-12.548	0.000	0.000	0.000	0.000
116	A	126	ILE	0	-0.018	0.004	20.944	0.557	0.557	0.000	0.000	0.000	0.000
117	A	127	ILE	0	-0.091	-0.061	18.474	-0.707	-0.707	0.000	0.000	0.000	0.000
118	A	128	ASP	-1	-0.842	-0.927	18.979	15.229	15.229	0.000	0.000	0.000	0.000
119	A	129	SER	0	-0.088	-0.039	19.425	0.185	0.185	0.000	0.000	0.000	0.000
120	A	130	GLN	0	0.020	0.015	16.268	-0.298	-0.298	0.000	0.000	0.000	0.000
121	A	131	ARG	1	0.925	0.967	17.790	-14.385	-14.385	0.000	0.000	0.000	0.000
122	A	132	ALA	0	0.015	0.012	13.487	0.230	0.230	0.000	0.000	0.000	0.000
123	A	133	SER	0	0.003	-0.016	15.035	-1.672	-1.672	0.000	0.000	0.000	0.000
124	A	134	LEU	0	-0.045	-0.018	14.182	1.691	1.691	0.000	0.000	0.000	0.000
125	A	135	GLU	-1	-0.900	-0.953	12.536	23.175	23.175	0.000	0.000	0.000	0.000
126	A	136	ASP	-1	-0.916	-0.953	15.582	16.314	16.314	0.000	0.000	0.000	0.000
127	A	137	GLY	0	-0.019	-0.005	18.510	-1.061	-1.061	0.000	0.000	0.000	0.000
128	A	138	THR	0	-0.033	-0.002	18.689	-0.995	-0.995	0.000	0.000	0.000	0.000
129	A	139	SER	0	-0.037	-0.036	18.196	0.736	0.736	0.000	0.000	0.000	0.000
130	A	140	GLN	0	0.011	-0.006	16.389	-0.413	-0.413	0.000	0.000	0.000	0.000
131	A	141	LEU	0	-0.042	-0.014	16.995	0.683	0.683	0.000	0.000	0.000	0.000
132	A	142	GLN	0	0.022	0.032	13.076	-0.451	-0.451	0.000	0.000	0.000	0.000
133	A	143	TYR	0	0.030	-0.008	16.667	-0.935	-0.935	0.000	0.000	0.000	0.000
134	A	144	LEU	0	0.024	0.033	14.441	0.903	0.903	0.000	0.000	0.000	0.000
135	A	145	VAL	0	0.012	0.013	16.465	-1.446	-1.446	0.000	0.000	0.000	0.000
136	A	146	LYS	1	0.888	0.972	17.010	-12.494	-12.494	0.000	0.000	0.000	0.000
137	A	147	TRP	0	0.041	0.008	14.925	-1.270	-1.270	0.000	0.000	0.000	0.000
138	A	148	ARG	1	0.834	0.906	20.060	-11.255	-11.255	0.000	0.000	0.000	0.000
139	A	149	ARG	1	0.919	0.955	21.727	-10.511	-10.511	0.000	0.000	0.000	0.000
140	A	150	LEU	0	0.092	0.049	16.251	0.004	0.004	0.000	0.000	0.000	0.000
141	A	151	ASN	0	-0.112	-0.037	18.677	-0.531	-0.531	0.000	0.000	0.000	0.000
142	A	152	TYR	0	0.033	-0.019	18.153	-0.474	-0.474	0.000	0.000	0.000	0.000
143	A	153	ASP	-1	-0.904	-0.936	13.504	17.169	17.169	0.000	0.000	0.000	0.000
144	A	154	GLU	-1	-0.897	-0.937	12.694	20.057	20.057	0.000	0.000	0.000	0.000
145	A	155	ALA	0	-0.087	-0.037	13.909	0.008	0.008	0.000	0.000	0.000	0.000
146	A	156	THR	0	0.010	-0.018	11.251	0.915	0.915	0.000	0.000	0.000	0.000
147	A	157	TRP	0	-0.039	-0.024	11.355	-1.874	-1.874	0.000	0.000	0.000	0.000
148	A	158	GLU	-1	-0.726	-0.801	12.256	22.962	22.962	0.000	0.000	0.000	0.000
149	A	159	ASN	0	0.060	0.030	14.700	-1.625	-1.625	0.000	0.000	0.000	0.000
150	A	160	ALA	0	0.036	0.006	16.292	-0.819	-0.819	0.000	0.000	0.000	0.000
151	A	161	THR	0	-0.064	-0.048	19.734	-1.008	-1.008	0.000	0.000	0.000	0.000
152	A	162	ASP	-1	-0.897	-0.930	17.281	16.305	16.305	0.000	0.000	0.000	0.000
153	A	163	ILE	0	0.022	0.011	18.032	-0.691	-0.691	0.000	0.000	0.000	0.000
154	A	164	VAL	0	-0.071	-0.050	21.405	-0.599	-0.599	0.000	0.000	0.000	0.000
155	A	165	LYS	1	0.906	0.951	21.828	-14.449	-14.449	0.000	0.000	0.000	0.000
156	A	166	LEU	0	-0.012	0.019	20.549	-0.401	-0.401	0.000	0.000	0.000	0.000
157	A	167	ALA	0	0.006	0.000	24.005	-0.369	-0.369	0.000	0.000	0.000	0.000
158	A	168	PRO	0	0.051	0.030	25.909	0.059	0.059	0.000	0.000	0.000	0.000
159	A	169	GLU	-1	-0.780	-0.919	28.396	9.323	9.323	0.000	0.000	0.000	0.000
160	A	170	GLN	0	0.000	-0.014	25.548	-0.495	-0.495	0.000	0.000	0.000	0.000
161	A	171	VAL	0	0.025	0.009	24.123	0.239	0.239	0.000	0.000	0.000	0.000
162	A	172	LYS	1	0.743	0.910	26.984	-9.657	-9.657	0.000	0.000	0.000	0.000
163	A	173	HIS	0	-0.055	-0.042	29.081	-0.417	-0.417	0.000	0.000	0.000	0.000
164	A	174	PHE	0	0.008	-0.009	23.624	-0.143	-0.143	0.000	0.000	0.000	0.000
165	A	175	GLN	0	0.001	0.009	26.631	-0.302	-0.302	0.000	0.000	0.000	0.000
166	A	176	LYS	1	0.836	0.944	29.500	-9.637	-9.637	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:11:ASP)