FMO DATABASE

FMODB ID: 764RK

Calculation Name: 1B68-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1B68

Chain ID: A

ChEMBL ID:

UniProt ID: P02649

Base Structure: X-ray

Registration Date: 2023-09-23

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	140
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1314298.408294
FMO2-HF: Nuclear repulsion	1256749.305228
FMO2-HF: Total energy	-57549.103066
FMO2-MP2: Total energy	-57717.649186

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:23:GLY)

Summations of interaction energy for fragment #1(A:23: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.
-8.465	-10.996	10.424	-4.214	-3.677	-0.053

Interaction energy analysis for fragmet #1(A:23:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.019 / q_NPA : -0.016

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	25	ARG	1	0.929	0.925	3.827	-0.447	0.396	-0.007	-0.421	-0.414	0.002
4	A	26	TRP	0	0.052	0.009	6.242	-0.059	-0.059	0.000	0.000	0.000	0.000
5	A	27	GLU	-1	-0.770	-0.852	1.844	-10.775	-14.426	10.431	-3.751	-3.029	-0.055
6	A	28	LEU	0	-0.001	-0.001	3.948	0.557	0.773	0.001	-0.039	-0.178	0.000
7	A	29	ALA	0	-0.021	0.005	6.084	0.374	0.374	0.000	0.000	0.000	0.000
8	A	30	LEU	0	0.017	0.003	8.678	0.183	0.183	0.000	0.000	0.000	0.000
9	A	31	GLY	0	0.002	0.000	8.011	0.159	0.159	0.000	0.000	0.000	0.000
10	A	32	ARG	1	0.878	0.923	8.965	0.948	0.948	0.000	0.000	0.000	0.000
11	A	33	PHE	0	0.002	0.002	11.766	0.096	0.096	0.000	0.000	0.000	0.000
12	A	34	TRP	0	-0.017	-0.017	11.613	0.095	0.095	0.000	0.000	0.000	0.000
13	A	35	ASP	-1	-0.836	-0.920	11.645	-0.344	-0.344	0.000	0.000	0.000	0.000
14	A	36	TYR	0	-0.005	-0.022	14.332	0.047	0.047	0.000	0.000	0.000	0.000
15	A	37	LEU	0	0.003	-0.008	16.625	0.041	0.041	0.000	0.000	0.000	0.000
16	A	38	ARG	1	0.798	0.886	12.927	0.332	0.332	0.000	0.000	0.000	0.000
17	A	39	TRP	0	0.032	0.024	18.240	0.019	0.019	0.000	0.000	0.000	0.000
18	A	40	VAL	0	0.049	0.031	20.550	0.020	0.020	0.000	0.000	0.000	0.000
19	A	41	GLN	0	-0.092	-0.049	21.355	0.008	0.008	0.000	0.000	0.000	0.000
20	A	42	THR	0	-0.055	-0.043	22.790	0.017	0.017	0.000	0.000	0.000	0.000
21	A	43	LEU	0	-0.056	-0.024	25.191	0.011	0.011	0.000	0.000	0.000	0.000
22	A	44	SER	0	0.044	0.022	26.076	0.009	0.009	0.000	0.000	0.000	0.000
23	A	45	GLU	-1	-0.855	-0.937	28.827	-0.087	-0.087	0.000	0.000	0.000	0.000
24	A	46	GLN	0	-0.031	-0.023	27.283	0.006	0.006	0.000	0.000	0.000	0.000
25	A	47	VAL	0	-0.031	-0.003	24.588	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	48	GLN	0	-0.057	-0.035	27.276	0.002	0.002	0.000	0.000	0.000	0.000
27	A	49	GLU	-1	-0.867	-0.927	30.789	-0.085	-0.085	0.000	0.000	0.000	0.000
28	A	50	GLU	-1	-0.841	-0.922	25.837	-0.141	-0.141	0.000	0.000	0.000	0.000
29	A	51	LEU	0	-0.080	-0.035	26.280	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	52	LEU	0	0.007	0.005	29.205	0.002	0.002	0.000	0.000	0.000	0.000
31	A	53	SER	0	0.008	0.020	29.817	0.003	0.003	0.000	0.000	0.000	0.000
32	A	54	SER	0	0.005	-0.022	29.951	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	55	GLN	0	-0.024	0.000	24.969	0.000	0.000	0.000	0.000	0.000	0.000
34	A	56	VAL	0	0.083	0.052	23.227	-0.015	-0.015	0.000	0.000	0.000	0.000
35	A	57	THR	0	-0.042	-0.031	23.238	-0.013	-0.013	0.000	0.000	0.000	0.000
36	A	58	GLN	0	0.040	0.022	24.747	-0.014	-0.014	0.000	0.000	0.000	0.000
37	A	59	GLU	-1	-0.804	-0.870	20.742	-0.202	-0.202	0.000	0.000	0.000	0.000
38	A	60	LEU	0	0.007	0.000	18.330	-0.030	-0.030	0.000	0.000	0.000	0.000
39	A	61	ARG	1	0.841	0.908	19.015	0.171	0.171	0.000	0.000	0.000	0.000
40	A	62	ALA	0	0.008	0.011	19.671	-0.016	-0.016	0.000	0.000	0.000	0.000
41	A	63	LEU	0	0.024	0.010	14.201	-0.030	-0.030	0.000	0.000	0.000	0.000
42	A	64	MET	0	-0.003	0.013	14.766	-0.070	-0.070	0.000	0.000	0.000	0.000
43	A	65	ASP	-1	-0.844	-0.923	16.287	-0.261	-0.261	0.000	0.000	0.000	0.000
44	A	66	GLU	-1	-0.867	-0.923	12.309	-0.602	-0.602	0.000	0.000	0.000	0.000
45	A	67	THR	0	0.036	-0.007	11.092	-0.075	-0.075	0.000	0.000	0.000	0.000
46	A	68	MET	0	-0.036	-0.022	12.905	-0.031	-0.031	0.000	0.000	0.000	0.000
47	A	69	LYS	1	0.787	0.898	14.332	0.477	0.477	0.000	0.000	0.000	0.000
48	A	70	GLU	-1	-0.823	-0.876	10.379	-0.522	-0.522	0.000	0.000	0.000	0.000
49	A	71	LEU	0	-0.001	-0.004	10.254	0.034	0.034	0.000	0.000	0.000	0.000
50	A	72	LYS	1	0.874	0.952	12.147	0.289	0.289	0.000	0.000	0.000	0.000
51	A	73	ALA	0	0.030	0.023	13.453	0.045	0.045	0.000	0.000	0.000	0.000
52	A	74	TYR	0	0.045	0.005	6.426	-0.204	-0.204	0.000	0.000	0.000	0.000
53	A	75	LYS	1	0.851	0.927	11.306	0.200	0.200	0.000	0.000	0.000	0.000
54	A	76	SER	0	0.013	0.001	13.498	0.047	0.047	0.000	0.000	0.000	0.000
55	A	77	GLU	-1	-0.949	-0.977	11.840	-0.058	-0.058	0.000	0.000	0.000	0.000
56	A	78	LEU	0	-0.035	-0.015	9.919	0.050	0.050	0.000	0.000	0.000	0.000
57	A	79	GLU	-1	-0.862	-0.924	13.835	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	80	GLU	-1	-0.926	-0.943	17.166	0.057	0.057	0.000	0.000	0.000	0.000
59	A	81	GLN	0	-0.089	-0.048	14.966	0.021	0.021	0.000	0.000	0.000	0.000
60	A	82	LEU	0	-0.041	-0.001	16.765	0.027	0.027	0.000	0.000	0.000	0.000
61	A	83	THR	0	0.023	0.015	18.013	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	84	PRO	0	-0.008	-0.002	20.099	-0.019	-0.019	0.000	0.000	0.000	0.000
63	A	85	VAL	0	-0.014	-0.013	22.135	0.005	0.005	0.000	0.000	0.000	0.000
64	A	86	ALA	0	0.021	0.013	24.974	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	87	GLU	-1	-0.854	-0.940	26.345	0.024	0.024	0.000	0.000	0.000	0.000
66	A	88	GLU	-1	-0.778	-0.856	26.863	0.010	0.010	0.000	0.000	0.000	0.000
67	A	89	THR	0	-0.043	-0.039	22.885	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	90	ARG	1	0.927	0.978	17.527	-0.095	-0.095	0.000	0.000	0.000	0.000
69	A	91	ALA	0	0.061	0.029	22.208	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	92	ARG	1	0.781	0.864	23.060	-0.024	-0.024	0.000	0.000	0.000	0.000
71	A	93	LEU	0	0.042	0.015	18.784	-0.015	-0.015	0.000	0.000	0.000	0.000
72	A	94	SER	0	0.045	0.038	19.050	-0.024	-0.024	0.000	0.000	0.000	0.000
73	A	95	LYS	1	0.881	0.945	19.835	0.016	0.016	0.000	0.000	0.000	0.000
74	A	96	GLU	-1	-0.921	-0.970	19.602	-0.042	-0.042	0.000	0.000	0.000	0.000
75	A	97	LEU	0	-0.005	0.014	13.200	-0.026	-0.026	0.000	0.000	0.000	0.000
76	A	98	GLN	0	0.025	0.007	16.795	-0.047	-0.047	0.000	0.000	0.000	0.000
77	A	99	ALA	0	-0.008	-0.008	19.227	-0.020	-0.020	0.000	0.000	0.000	0.000
78	A	100	ALA	0	-0.015	-0.006	15.268	-0.010	-0.010	0.000	0.000	0.000	0.000
79	A	101	GLN	0	0.054	0.019	14.219	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	102	ALA	0	-0.004	-0.001	16.163	-0.020	-0.020	0.000	0.000	0.000	0.000
81	A	103	ARG	1	0.854	0.930	17.875	0.152	0.152	0.000	0.000	0.000	0.000
82	A	104	LEU	0	0.010	0.018	12.508	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	105	GLY	0	0.051	0.007	16.563	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	106	ALA	0	0.012	0.006	18.890	0.007	0.007	0.000	0.000	0.000	0.000
85	A	107	ASH	0	-0.079	-0.070	18.390	0.019	0.019	0.000	0.000	0.000	0.000
86	A	108	MET	0	-0.036	-0.002	15.493	-0.012	-0.012	0.000	0.000	0.000	0.000
87	A	109	GLU	-1	-0.752	-0.868	19.548	-0.180	-0.180	0.000	0.000	0.000	0.000
88	A	110	ASP	-1	-0.821	-0.883	23.160	-0.138	-0.138	0.000	0.000	0.000	0.000
89	A	111	VAL	0	-0.075	-0.036	20.247	0.013	0.013	0.000	0.000	0.000	0.000
90	A	112	ARG	1	0.811	0.883	21.589	0.201	0.201	0.000	0.000	0.000	0.000
91	A	113	GLY	0	0.034	0.018	24.479	0.012	0.012	0.000	0.000	0.000	0.000
92	A	114	ARG	1	0.774	0.861	26.701	0.116	0.116	0.000	0.000	0.000	0.000
93	A	115	LEU	0	0.004	0.003	23.476	0.009	0.009	0.000	0.000	0.000	0.000
94	A	116	VAL	0	-0.017	-0.012	27.860	0.008	0.008	0.000	0.000	0.000	0.000
95	A	117	GLN	0	-0.070	-0.038	30.302	0.003	0.003	0.000	0.000	0.000	0.000
96	A	118	TYR	0	0.014	0.000	30.542	0.006	0.006	0.000	0.000	0.000	0.000
97	A	119	ARG	1	0.863	0.940	29.173	0.124	0.124	0.000	0.000	0.000	0.000
98	A	120	GLY	0	0.007	0.008	33.533	0.005	0.005	0.000	0.000	0.000	0.000
99	A	121	GLU	-1	-0.793	-0.886	34.186	-0.087	-0.087	0.000	0.000	0.000	0.000
100	A	122	VAL	0	0.021	0.003	35.137	0.005	0.005	0.000	0.000	0.000	0.000
101	A	123	GLN	0	-0.014	-0.001	37.334	0.007	0.007	0.000	0.000	0.000	0.000
102	A	124	ALA	0	-0.026	-0.009	40.060	0.004	0.004	0.000	0.000	0.000	0.000
103	A	125	MET	0	-0.027	-0.011	40.103	0.004	0.004	0.000	0.000	0.000	0.000
104	A	126	LEU	0	-0.036	-0.007	42.606	0.003	0.003	0.000	0.000	0.000	0.000
105	A	127	GLY	0	0.026	0.021	42.521	0.002	0.002	0.000	0.000	0.000	0.000
106	A	128	GLN	0	-0.075	-0.039	43.463	0.002	0.002	0.000	0.000	0.000	0.000
107	A	129	SER	0	0.009	-0.001	41.090	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	130	THR	0	0.049	0.016	36.173	0.000	0.000	0.000	0.000	0.000	0.000
109	A	131	GLU	-1	-0.819	-0.888	36.208	-0.074	-0.074	0.000	0.000	0.000	0.000
110	A	132	GLU	-1	-0.773	-0.887	35.821	-0.069	-0.069	0.000	0.000	0.000	0.000
111	A	133	LEU	0	-0.005	0.001	35.115	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	134	ARG	1	0.870	0.924	31.892	0.076	0.076	0.000	0.000	0.000	0.000
113	A	135	VAL	0	0.004	0.011	31.291	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	136	ARG	1	0.797	0.877	32.038	0.064	0.064	0.000	0.000	0.000	0.000
115	A	137	LEU	0	0.028	0.024	27.938	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	138	ALA	0	0.036	0.023	27.243	-0.011	-0.011	0.000	0.000	0.000	0.000
117	A	139	SER	0	-0.011	-0.024	26.573	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	140	HIS	0	-0.013	0.008	27.436	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	141	LEU	0	0.060	0.021	23.442	-0.009	-0.009	0.000	0.000	0.000	0.000
120	A	142	ARG	1	0.951	0.982	22.767	0.101	0.101	0.000	0.000	0.000	0.000
121	A	143	LYS	1	0.918	0.953	22.821	0.090	0.090	0.000	0.000	0.000	0.000
122	A	144	LEU	0	0.006	0.009	22.730	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	145	ARG	1	0.948	0.978	16.978	0.230	0.230	0.000	0.000	0.000	0.000
124	A	146	LYS	1	0.937	0.966	18.060	0.122	0.122	0.000	0.000	0.000	0.000
125	A	147	ARG	1	0.751	0.860	18.830	0.159	0.159	0.000	0.000	0.000	0.000
126	A	148	LEU	0	0.047	0.017	15.352	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	149	LEU	0	0.009	0.007	12.360	-0.032	-0.032	0.000	0.000	0.000	0.000
128	A	150	ARG	1	0.839	0.896	13.810	0.155	0.155	0.000	0.000	0.000	0.000
129	A	151	ASP	-1	-0.754	-0.839	15.604	-0.184	-0.184	0.000	0.000	0.000	0.000
130	A	152	ALA	0	0.025	0.013	10.756	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	153	ASP	-1	-0.826	-0.885	10.593	-0.308	-0.308	0.000	0.000	0.000	0.000
132	A	154	ASP	-1	-0.818	-0.879	11.790	-0.113	-0.113	0.000	0.000	0.000	0.000
133	A	155	LEU	0	0.005	-0.003	10.763	0.043	0.043	0.000	0.000	0.000	0.000
134	A	156	GLN	0	-0.035	-0.032	4.292	0.432	0.493	-0.001	-0.003	-0.056	0.000
135	A	157	LYS	1	0.816	0.891	8.960	0.304	0.304	0.000	0.000	0.000	0.000
136	A	158	ARG	1	0.798	0.878	11.458	0.167	0.167	0.000	0.000	0.000	0.000
137	A	159	LEU	0	-0.004	-0.009	8.543	0.039	0.039	0.000	0.000	0.000	0.000
138	A	160	ALA	0	-0.015	0.003	8.621	0.098	0.098	0.000	0.000	0.000	0.000
139	A	161	VAL	0	-0.040	-0.002	10.006	0.068	0.068	0.000	0.000	0.000	0.000
140	A	162	TYR	0	-0.114	-0.101	12.388	0.015	0.015	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:23:GLY)