FMO DATABASE

FMODB ID: M352Z

Calculation Name: 1JHE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1JHE

Chain ID: A

ChEMBL ID:

UniProt ID: P0A7C2

Base Structure: X-ray

Registration Date: 2023-06-20

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	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	124
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1010087.772707
FMO2-HF: Nuclear repulsion	962924.152076
FMO2-HF: Total energy	-47163.620631
FMO2-MP2: Total energy	-47302.404046

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:75:GLY)

Summations of interaction energy for fragment #1(A:75: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.
-13.052	-11.785	11.378	-6.476	-6.167	-0.003

Interaction energy analysis for fragmet #1(A:75:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.061 / 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

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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	77	PRO	0	0.014	0.022	3.863	-0.224	1.003	-0.005	-0.620	-0.601	0.002
4	A	78	LEU	0	-0.031	-0.012	6.475	0.669	0.669	0.000	0.000	0.000	0.000
5	A	79	VAL	0	-0.017	-0.015	9.493	0.041	0.041	0.000	0.000	0.000	0.000
6	A	80	GLY	0	0.072	0.041	12.464	0.165	0.165	0.000	0.000	0.000	0.000
7	A	81	ARG	1	0.907	0.953	15.165	0.395	0.395	0.000	0.000	0.000	0.000
8	A	82	VAL	0	0.010	-0.002	17.764	-0.013	-0.013	0.000	0.000	0.000	0.000
9	A	83	ALA	0	0.034	0.027	19.871	0.014	0.014	0.000	0.000	0.000	0.000
10	A	84	ALA	0	-0.002	0.008	22.794	0.002	0.002	0.000	0.000	0.000	0.000
11	A	85	GLY	0	-0.003	-0.032	24.224	0.028	0.028	0.000	0.000	0.000	0.000
12	A	86	GLU	-1	-0.941	-0.956	27.410	-0.199	-0.199	0.000	0.000	0.000	0.000
13	A	87	PRO	0	-0.009	-0.005	26.093	-0.014	-0.014	0.000	0.000	0.000	0.000
14	A	88	LEU	0	0.016	0.024	21.355	0.015	0.015	0.000	0.000	0.000	0.000
15	A	89	PRO	0	0.034	0.019	24.271	-0.027	-0.027	0.000	0.000	0.000	0.000
16	A	90	ALA	0	-0.017	-0.025	19.821	-0.011	-0.011	0.000	0.000	0.000	0.000
17	A	91	GLN	0	0.025	0.018	20.966	-0.017	-0.017	0.000	0.000	0.000	0.000
18	A	92	TRP	0	-0.032	-0.023	15.739	-0.032	-0.032	0.000	0.000	0.000	0.000
19	A	93	HIS	0	0.042	0.018	14.186	0.032	0.032	0.000	0.000	0.000	0.000
20	A	94	ILE	0	-0.028	-0.011	8.464	-0.060	-0.060	0.000	0.000	0.000	0.000
21	A	95	GLU	-1	-0.915	-0.957	11.305	-0.683	-0.683	0.000	0.000	0.000	0.000
22	A	96	GLY	0	-0.019	-0.009	8.573	0.257	0.257	0.000	0.000	0.000	0.000
23	A	97	HIS	0	-0.068	-0.039	2.974	1.091	1.854	0.048	-0.307	-0.504	0.000
24	A	98	TYR	0	0.019	0.012	3.756	1.493	1.769	0.003	-0.075	-0.204	0.000
25	A	99	GLN	0	-0.034	-0.032	2.048	-15.261	-16.357	11.324	-5.532	-4.696	-0.005
26	A	100	VAL	0	-0.002	-0.005	3.399	-0.029	-0.070	0.008	0.113	-0.080	0.000
27	A	101	ASP	-1	-0.809	-0.909	4.223	0.413	0.488	0.000	-0.029	-0.045	0.000
28	A	102	PRO	0	0.021	0.004	3.861	-0.426	-0.363	0.000	-0.026	-0.037	0.000
29	A	103	SER	0	-0.035	-0.035	6.861	-0.137	-0.137	0.000	0.000	0.000	0.000
30	A	104	LEU	0	-0.051	-0.009	8.794	0.024	0.024	0.000	0.000	0.000	0.000
31	A	105	PHE	0	-0.041	-0.010	8.407	-0.059	-0.059	0.000	0.000	0.000	0.000
32	A	106	LYS	1	0.974	0.992	12.782	0.106	0.106	0.000	0.000	0.000	0.000
33	A	107	PRO	0	-0.045	-0.048	15.168	0.024	0.024	0.000	0.000	0.000	0.000
34	A	108	ASN	0	0.024	0.025	9.767	-0.013	-0.013	0.000	0.000	0.000	0.000
35	A	109	ALA	0	-0.026	0.005	8.307	-0.039	-0.039	0.000	0.000	0.000	0.000
36	A	110	ASP	-1	-0.804	-0.897	7.878	-1.067	-1.067	0.000	0.000	0.000	0.000
37	A	111	PHE	0	-0.052	-0.040	8.117	-0.536	-0.536	0.000	0.000	0.000	0.000
38	A	112	LEU	0	-0.006	0.001	6.769	0.350	0.350	0.000	0.000	0.000	0.000
39	A	113	LEU	0	0.014	0.004	10.358	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	114	ARG	1	0.852	0.929	13.701	0.591	0.591	0.000	0.000	0.000	0.000
41	A	115	VAL	0	-0.003	-0.007	15.663	0.028	0.028	0.000	0.000	0.000	0.000
42	A	116	SER	0	-0.062	-0.035	18.777	0.020	0.020	0.000	0.000	0.000	0.000
43	A	117	GLY	0	0.017	0.016	22.118	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	118	MET	0	0.015	-0.002	24.509	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	119	SER	0	-0.008	-0.002	26.760	0.011	0.011	0.000	0.000	0.000	0.000
46	A	120	MET	0	-0.019	0.002	23.555	0.012	0.012	0.000	0.000	0.000	0.000
47	A	121	LYS	1	0.894	0.918	25.233	0.120	0.120	0.000	0.000	0.000	0.000
48	A	122	ASP	-1	-0.854	-0.904	26.819	-0.109	-0.109	0.000	0.000	0.000	0.000
49	A	123	ILE	0	-0.060	-0.025	23.162	0.010	0.010	0.000	0.000	0.000	0.000
50	A	124	GLY	0	0.000	0.003	23.490	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	125	ILE	0	-0.049	-0.012	19.801	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	126	MET	0	-0.027	-0.030	20.832	0.021	0.021	0.000	0.000	0.000	0.000
53	A	127	ASP	-1	-0.810	-0.901	20.564	-0.306	-0.306	0.000	0.000	0.000	0.000
54	A	128	GLY	0	0.044	0.025	18.917	0.026	0.026	0.000	0.000	0.000	0.000
55	A	129	ASP	-1	-0.805	-0.852	16.556	-0.300	-0.300	0.000	0.000	0.000	0.000
56	A	130	LEU	0	-0.039	-0.016	10.099	-0.051	-0.051	0.000	0.000	0.000	0.000
57	A	131	LEU	0	0.017	0.006	13.123	0.046	0.046	0.000	0.000	0.000	0.000
58	A	132	ALA	0	0.017	0.008	10.756	-0.165	-0.165	0.000	0.000	0.000	0.000
59	A	133	VAL	0	0.002	-0.008	11.506	0.190	0.190	0.000	0.000	0.000	0.000
60	A	134	HIS	0	-0.016	-0.006	11.742	-0.081	-0.081	0.000	0.000	0.000	0.000
61	A	135	LYS	1	0.800	0.872	13.413	0.779	0.779	0.000	0.000	0.000	0.000
62	A	136	THR	0	-0.002	-0.005	15.179	0.046	0.046	0.000	0.000	0.000	0.000
63	A	137	GLN	0	0.003	-0.010	18.646	-0.015	-0.015	0.000	0.000	0.000	0.000
64	A	138	ASP	-1	-0.899	-0.935	22.213	-0.223	-0.223	0.000	0.000	0.000	0.000
65	A	139	VAL	0	-0.029	-0.007	20.960	0.013	0.013	0.000	0.000	0.000	0.000
66	A	140	ARG	1	0.921	0.958	23.812	0.151	0.151	0.000	0.000	0.000	0.000
67	A	141	ASN	0	0.015	-0.019	26.569	-0.017	-0.017	0.000	0.000	0.000	0.000
68	A	142	GLY	0	0.003	0.012	28.599	0.009	0.009	0.000	0.000	0.000	0.000
69	A	143	GLN	0	0.011	0.015	22.004	0.004	0.004	0.000	0.000	0.000	0.000
70	A	144	VAL	0	0.017	0.012	21.346	0.008	0.008	0.000	0.000	0.000	0.000
71	A	145	VAL	0	0.007	-0.002	20.931	-0.021	-0.021	0.000	0.000	0.000	0.000
72	A	146	VAL	0	0.034	0.019	17.199	0.011	0.011	0.000	0.000	0.000	0.000
73	A	147	ALA	0	-0.044	-0.025	20.456	0.002	0.002	0.000	0.000	0.000	0.000
74	A	148	ARG	1	0.803	0.889	19.567	0.474	0.474	0.000	0.000	0.000	0.000
75	A	149	ILE	0	-0.019	-0.020	24.573	0.020	0.020	0.000	0.000	0.000	0.000
76	A	150	ASP	-1	-0.842	-0.920	28.139	-0.221	-0.221	0.000	0.000	0.000	0.000
77	A	151	ASP	-1	-0.934	-0.961	26.013	-0.302	-0.302	0.000	0.000	0.000	0.000
78	A	152	ALA	0	-0.030	0.006	24.705	-0.038	-0.038	0.000	0.000	0.000	0.000
79	A	153	VAL	0	-0.018	-0.018	20.258	0.003	0.003	0.000	0.000	0.000	0.000
80	A	154	THR	0	-0.009	-0.022	23.269	0.011	0.011	0.000	0.000	0.000	0.000
81	A	155	VAL	0	0.003	-0.004	20.125	-0.031	-0.031	0.000	0.000	0.000	0.000
82	A	156	ALA	0	0.019	0.010	22.632	0.026	0.026	0.000	0.000	0.000	0.000
83	A	157	ARG	1	0.811	0.885	24.715	0.148	0.148	0.000	0.000	0.000	0.000
84	A	158	LEU	0	-0.004	0.015	25.992	0.010	0.010	0.000	0.000	0.000	0.000
85	A	159	LYS	1	0.878	0.932	28.016	0.134	0.134	0.000	0.000	0.000	0.000
86	A	160	LYS	1	0.974	0.998	30.627	0.162	0.162	0.000	0.000	0.000	0.000
87	A	161	GLN	0	-0.012	-0.010	32.730	0.008	0.008	0.000	0.000	0.000	0.000
88	A	162	GLY	0	0.033	0.023	36.421	0.002	0.002	0.000	0.000	0.000	0.000
89	A	163	ASN	0	0.002	-0.011	36.000	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	164	LYS	1	0.922	0.976	36.673	0.115	0.115	0.000	0.000	0.000	0.000
91	A	165	VAL	0	-0.013	-0.019	29.984	0.000	0.000	0.000	0.000	0.000	0.000
92	A	166	GLU	-1	-0.846	-0.914	32.854	-0.123	-0.123	0.000	0.000	0.000	0.000
93	A	167	LEU	0	0.007	0.003	26.808	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	168	LEU	0	-0.016	-0.015	29.773	0.007	0.007	0.000	0.000	0.000	0.000
95	A	169	PRO	0	0.035	0.019	28.657	-0.015	-0.015	0.000	0.000	0.000	0.000
96	A	170	GLU	-1	-0.854	-0.915	26.743	-0.142	-0.142	0.000	0.000	0.000	0.000
97	A	171	ASN	0	0.020	-0.005	28.982	0.012	0.012	0.000	0.000	0.000	0.000
98	A	172	SER	0	-0.001	-0.002	31.356	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	173	GLU	-1	-0.947	-0.948	33.510	-0.104	-0.104	0.000	0.000	0.000	0.000
100	A	174	PHE	0	-0.028	-0.015	29.826	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	175	LYS	1	0.962	0.972	33.733	0.124	0.124	0.000	0.000	0.000	0.000
102	A	176	PRO	0	-0.024	-0.009	33.108	-0.010	-0.010	0.000	0.000	0.000	0.000
103	A	177	ILE	0	0.054	0.037	29.494	0.007	0.007	0.000	0.000	0.000	0.000
104	A	178	VAL	0	-0.060	-0.046	33.094	0.001	0.001	0.000	0.000	0.000	0.000
105	A	179	VAL	0	0.042	0.028	31.475	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	180	ASP	-1	-0.795	-0.878	34.759	-0.121	-0.121	0.000	0.000	0.000	0.000
107	A	181	LEU	0	0.009	-0.013	31.829	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	182	ARG	1	0.786	0.866	35.525	0.114	0.114	0.000	0.000	0.000	0.000
109	A	183	GLN	0	-0.050	-0.017	37.847	0.007	0.007	0.000	0.000	0.000	0.000
110	A	184	GLN	0	-0.044	-0.019	32.109	0.008	0.008	0.000	0.000	0.000	0.000
111	A	185	SER	0	0.005	0.004	30.013	0.006	0.006	0.000	0.000	0.000	0.000
112	A	186	PHE	0	0.017	-0.001	27.364	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	187	THR	0	0.003	0.004	22.812	0.017	0.017	0.000	0.000	0.000	0.000
114	A	188	ILE	0	-0.015	0.003	21.463	-0.009	-0.009	0.000	0.000	0.000	0.000
115	A	189	GLU	-1	-0.785	-0.883	18.310	-0.583	-0.583	0.000	0.000	0.000	0.000
116	A	190	GLY	0	0.013	0.010	16.993	-0.079	-0.079	0.000	0.000	0.000	0.000
117	A	191	LEU	0	-0.062	-0.009	17.432	0.053	0.053	0.000	0.000	0.000	0.000
118	A	192	ALA	0	0.018	0.007	16.182	-0.070	-0.070	0.000	0.000	0.000	0.000
119	A	193	VAL	0	-0.054	-0.034	12.716	0.058	0.058	0.000	0.000	0.000	0.000
120	A	194	GLY	0	0.022	0.003	13.906	0.064	0.064	0.000	0.000	0.000	0.000
121	A	195	VAL	0	-0.029	-0.002	14.496	-0.069	-0.069	0.000	0.000	0.000	0.000
122	A	196	ILE	0	0.001	0.011	8.853	0.075	0.075	0.000	0.000	0.000	0.000
123	A	197	ARG	1	0.830	0.872	13.042	0.148	0.148	0.000	0.000	0.000	0.000
124	A	198	ASN	0	0.017	0.013	11.708	0.027	0.027	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:75:GLY)