FMO DATABASE

FMODB ID: MNZ7Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1311196.137579
FMO2-HF: Nuclear repulsion	1253647.383706
FMO2-HF: Total energy	-57548.753873
FMO2-MP2: Total energy	-57717.360104

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.
-8.752	-9.424	7.598	-3.532	-3.392	-0.042

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 : -0.026 / 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	0.945	0.934	3.802	-0.067	0.871	-0.005	-0.501	-0.432	0.002
4	A	26	TRP	0	0.053	0.007	6.481	0.074	0.074	0.000	0.000	0.000	0.000
5	A	27	GLU	-1	-0.777	-0.860	1.913	-11.141	-13.129	7.589	-2.953	-2.647	-0.044
6	A	28	LEU	0	-0.018	-0.007	3.542	0.529	0.863	0.015	-0.078	-0.271	0.000
7	A	29	ALA	0	-0.022	0.000	5.602	0.381	0.381	0.000	0.000	0.000	0.000
8	A	30	LEU	0	0.033	0.015	8.280	0.195	0.195	0.000	0.000	0.000	0.000
9	A	31	GLY	0	-0.008	-0.008	7.558	0.174	0.174	0.000	0.000	0.000	0.000
10	A	32	ARG	1	0.903	0.942	8.507	0.846	0.846	0.000	0.000	0.000	0.000
11	A	33	PHE	0	0.003	0.003	11.193	0.089	0.089	0.000	0.000	0.000	0.000
12	A	34	TRP	0	-0.046	-0.036	11.197	0.081	0.081	0.000	0.000	0.000	0.000
13	A	35	ASP	-1	-0.862	-0.935	11.510	-0.202	-0.202	0.000	0.000	0.000	0.000
14	A	36	TYR	0	-0.017	-0.024	13.858	0.039	0.039	0.000	0.000	0.000	0.000
15	A	37	LEU	0	0.003	-0.011	16.241	0.034	0.034	0.000	0.000	0.000	0.000
16	A	38	ARG	1	0.838	0.916	12.873	0.223	0.223	0.000	0.000	0.000	0.000
17	A	39	TRP	0	0.044	0.028	18.069	0.017	0.017	0.000	0.000	0.000	0.000
18	A	40	VAL	0	0.062	0.040	20.200	0.016	0.016	0.000	0.000	0.000	0.000
19	A	41	GLN	0	-0.079	-0.033	21.298	0.005	0.005	0.000	0.000	0.000	0.000
20	A	42	THR	0	-0.082	-0.065	22.213	0.013	0.013	0.000	0.000	0.000	0.000
21	A	43	LEU	0	-0.051	-0.026	24.742	0.009	0.009	0.000	0.000	0.000	0.000
22	A	44	SER	0	0.042	0.024	25.471	0.007	0.007	0.000	0.000	0.000	0.000
23	A	45	GLU	-1	-0.867	-0.941	28.234	-0.064	-0.064	0.000	0.000	0.000	0.000
24	A	46	GLN	0	-0.012	-0.021	26.801	0.005	0.005	0.000	0.000	0.000	0.000
25	A	47	VAL	0	-0.055	-0.005	24.044	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	48	GLN	0	-0.056	-0.056	26.742	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	49	GLU	-1	-0.899	-0.936	30.199	-0.070	-0.070	0.000	0.000	0.000	0.000
28	A	50	GLU	-1	-0.869	-0.935	25.222	-0.118	-0.118	0.000	0.000	0.000	0.000
29	A	51	LEU	0	-0.080	-0.040	26.061	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	52	LEU	0	-0.019	-0.010	29.010	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	53	SER	0	0.044	0.051	29.726	0.002	0.002	0.000	0.000	0.000	0.000
32	A	54	SER	0	-0.022	-0.036	29.228	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	55	GLN	0	-0.007	-0.020	24.790	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	56	VAL	0	0.095	0.056	22.922	-0.014	-0.014	0.000	0.000	0.000	0.000
35	A	57	THR	0	-0.021	-0.022	22.737	-0.013	-0.013	0.000	0.000	0.000	0.000
36	A	58	GLN	0	0.015	0.009	23.529	-0.023	-0.023	0.000	0.000	0.000	0.000
37	A	59	GLU	-1	-0.811	-0.876	20.410	-0.175	-0.175	0.000	0.000	0.000	0.000
38	A	60	LEU	0	-0.020	-0.009	18.067	-0.028	-0.028	0.000	0.000	0.000	0.000
39	A	61	ARG	1	0.854	0.917	18.642	0.168	0.168	0.000	0.000	0.000	0.000
40	A	62	ALA	0	0.003	0.014	19.374	-0.017	-0.017	0.000	0.000	0.000	0.000
41	A	63	LEU	0	0.023	0.012	13.786	-0.035	-0.035	0.000	0.000	0.000	0.000
42	A	64	MET	0	-0.018	0.002	14.485	-0.070	-0.070	0.000	0.000	0.000	0.000
43	A	65	ASP	-1	-0.853	-0.930	15.997	-0.281	-0.281	0.000	0.000	0.000	0.000
44	A	66	GLU	-1	-0.887	-0.933	12.098	-0.565	-0.565	0.000	0.000	0.000	0.000
45	A	67	THR	0	0.019	-0.011	10.708	-0.091	-0.091	0.000	0.000	0.000	0.000
46	A	68	MET	0	-0.027	-0.015	12.515	-0.062	-0.062	0.000	0.000	0.000	0.000
47	A	69	LYS	1	0.842	0.934	14.341	0.468	0.468	0.000	0.000	0.000	0.000
48	A	70	GLU	-1	-0.834	-0.896	10.319	-0.609	-0.609	0.000	0.000	0.000	0.000
49	A	71	LEU	0	-0.005	-0.001	10.557	0.002	0.002	0.000	0.000	0.000	0.000
50	A	72	LYS	1	0.881	0.943	12.191	0.320	0.320	0.000	0.000	0.000	0.000
51	A	73	ALA	0	0.035	0.026	13.689	0.043	0.043	0.000	0.000	0.000	0.000
52	A	74	TYR	0	0.044	0.014	6.969	-0.112	-0.112	0.000	0.000	0.000	0.000
53	A	75	LYS	1	0.894	0.947	11.764	0.296	0.296	0.000	0.000	0.000	0.000
54	A	76	SER	0	-0.011	-0.012	13.994	0.050	0.050	0.000	0.000	0.000	0.000
55	A	77	GLU	-1	-0.932	-0.963	12.824	-0.220	-0.220	0.000	0.000	0.000	0.000
56	A	78	LEU	0	-0.032	-0.017	10.230	0.050	0.050	0.000	0.000	0.000	0.000
57	A	79	GLU	-1	-0.914	-0.943	14.179	-0.093	-0.093	0.000	0.000	0.000	0.000
58	A	80	GLU	-1	-0.927	-0.951	17.118	-0.033	-0.033	0.000	0.000	0.000	0.000
59	A	81	GLN	0	-0.101	-0.052	15.655	0.038	0.038	0.000	0.000	0.000	0.000
60	A	82	LEU	0	-0.016	0.023	16.925	0.019	0.019	0.000	0.000	0.000	0.000
61	A	83	THR	0	0.023	0.024	18.408	0.013	0.013	0.000	0.000	0.000	0.000
62	A	84	PRO	0	-0.014	-0.030	20.633	-0.016	-0.016	0.000	0.000	0.000	0.000
63	A	85	VAL	0	-0.010	-0.022	22.562	0.003	0.003	0.000	0.000	0.000	0.000
64	A	86	ALA	0	-0.010	0.014	25.469	0.002	0.002	0.000	0.000	0.000	0.000
65	A	87	GLU	-1	-0.865	-0.945	26.744	-0.035	-0.035	0.000	0.000	0.000	0.000
66	A	88	GLU	-1	-0.790	-0.893	27.306	-0.039	-0.039	0.000	0.000	0.000	0.000
67	A	89	THR	0	-0.022	-0.025	23.753	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	90	ARG	1	0.938	0.989	18.496	0.012	0.012	0.000	0.000	0.000	0.000
69	A	91	ALA	0	0.047	0.017	22.829	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	92	ARG	1	0.799	0.903	23.055	0.029	0.029	0.000	0.000	0.000	0.000
71	A	93	LEU	0	0.018	-0.007	19.069	-0.013	-0.013	0.000	0.000	0.000	0.000
72	A	94	SER	0	0.059	0.044	19.333	-0.026	-0.026	0.000	0.000	0.000	0.000
73	A	95	LYS	1	0.918	0.964	20.460	0.065	0.065	0.000	0.000	0.000	0.000
74	A	96	GLU	-1	-0.937	-0.979	19.925	-0.095	-0.095	0.000	0.000	0.000	0.000
75	A	97	LEU	0	-0.007	0.010	13.601	-0.022	-0.022	0.000	0.000	0.000	0.000
76	A	98	GLN	0	0.029	0.005	17.142	-0.055	-0.055	0.000	0.000	0.000	0.000
77	A	99	ALA	0	-0.017	-0.004	19.490	-0.012	-0.012	0.000	0.000	0.000	0.000
78	A	100	ALA	0	-0.015	-0.009	15.722	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	101	GLN	0	0.044	0.018	14.570	0.007	0.007	0.000	0.000	0.000	0.000
80	A	102	ALA	0	0.011	0.008	16.548	-0.015	-0.015	0.000	0.000	0.000	0.000
81	A	103	ARG	1	0.871	0.941	18.095	0.197	0.197	0.000	0.000	0.000	0.000
82	A	104	LEU	0	0.020	0.023	12.814	0.006	0.006	0.000	0.000	0.000	0.000
83	A	105	GLY	0	0.059	0.016	16.900	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	106	ALA	0	0.006	0.003	18.854	0.015	0.015	0.000	0.000	0.000	0.000
85	A	107	ASH	0	-0.092	-0.074	18.383	0.023	0.023	0.000	0.000	0.000	0.000
86	A	108	MET	0	-0.030	-0.005	15.115	0.003	0.003	0.000	0.000	0.000	0.000
87	A	109	GLU	-1	-0.758	-0.875	19.286	-0.175	-0.175	0.000	0.000	0.000	0.000
88	A	110	ASP	-1	-0.804	-0.870	22.778	-0.137	-0.137	0.000	0.000	0.000	0.000
89	A	111	VAL	0	-0.085	-0.038	19.980	0.015	0.015	0.000	0.000	0.000	0.000
90	A	112	ARG	1	0.845	0.902	21.461	0.197	0.197	0.000	0.000	0.000	0.000
91	A	113	GLY	0	0.036	0.018	24.158	0.013	0.013	0.000	0.000	0.000	0.000
92	A	114	ARG	1	0.781	0.887	26.356	0.107	0.107	0.000	0.000	0.000	0.000
93	A	115	LEU	0	0.000	-0.005	23.152	0.010	0.010	0.000	0.000	0.000	0.000
94	A	116	VAL	0	-0.036	-0.013	27.572	0.008	0.008	0.000	0.000	0.000	0.000
95	A	117	GLN	0	-0.074	-0.043	29.944	0.002	0.002	0.000	0.000	0.000	0.000
96	A	118	TYR	0	0.007	-0.005	30.195	0.007	0.007	0.000	0.000	0.000	0.000
97	A	119	ARG	1	0.906	0.972	29.030	0.112	0.112	0.000	0.000	0.000	0.000
98	A	120	GLY	0	-0.001	0.000	33.179	0.005	0.005	0.000	0.000	0.000	0.000
99	A	121	GLU	-1	-0.775	-0.889	34.156	-0.076	-0.076	0.000	0.000	0.000	0.000
100	A	122	VAL	0	0.000	-0.001	34.724	0.005	0.005	0.000	0.000	0.000	0.000
101	A	123	GLN	0	-0.005	-0.002	37.042	0.006	0.006	0.000	0.000	0.000	0.000
102	A	124	ALA	0	-0.024	-0.007	39.706	0.003	0.003	0.000	0.000	0.000	0.000
103	A	125	MET	0	-0.032	-0.010	39.993	0.003	0.003	0.000	0.000	0.000	0.000
104	A	126	LEU	0	-0.037	-0.007	42.490	0.003	0.003	0.000	0.000	0.000	0.000
105	A	127	GLY	0	0.025	0.015	42.512	0.002	0.002	0.000	0.000	0.000	0.000
106	A	128	GLN	0	-0.077	-0.032	43.467	0.002	0.002	0.000	0.000	0.000	0.000
107	A	129	SER	0	0.029	0.012	40.949	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	130	THR	0	0.045	0.013	36.143	0.000	0.000	0.000	0.000	0.000	0.000
109	A	131	GLU	-1	-0.822	-0.903	36.106	-0.056	-0.056	0.000	0.000	0.000	0.000
110	A	132	GLU	-1	-0.788	-0.898	35.706	-0.055	-0.055	0.000	0.000	0.000	0.000
111	A	133	LEU	0	0.005	-0.002	35.216	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	134	ARG	1	0.893	0.948	31.916	0.057	0.057	0.000	0.000	0.000	0.000
113	A	135	VAL	0	0.007	0.020	31.120	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	136	ARG	1	0.807	0.884	31.689	0.053	0.053	0.000	0.000	0.000	0.000
115	A	137	LEU	0	0.015	0.023	27.661	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	138	ALA	0	0.039	0.026	27.112	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	139	SER	0	-0.021	-0.031	26.562	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	140	HIS	0	-0.014	-0.005	27.287	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	141	LEU	0	0.074	0.025	23.191	-0.010	-0.010	0.000	0.000	0.000	0.000
120	A	142	ARG	1	0.966	1.001	22.625	0.076	0.076	0.000	0.000	0.000	0.000
121	A	143	LYS	1	0.932	0.958	22.363	0.076	0.076	0.000	0.000	0.000	0.000
122	A	144	LEU	0	-0.001	0.006	22.670	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	145	ARG	1	0.946	0.972	16.852	0.173	0.173	0.000	0.000	0.000	0.000
124	A	146	LYS	1	0.914	0.959	17.981	0.100	0.100	0.000	0.000	0.000	0.000
125	A	147	ARG	1	0.743	0.850	18.604	0.155	0.155	0.000	0.000	0.000	0.000
126	A	148	LEU	0	0.049	0.025	15.144	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	149	LEU	0	0.006	0.010	12.391	-0.039	-0.039	0.000	0.000	0.000	0.000
128	A	150	ARG	1	0.847	0.902	13.888	0.157	0.157	0.000	0.000	0.000	0.000
129	A	151	ASP	-1	-0.750	-0.845	15.632	-0.210	-0.210	0.000	0.000	0.000	0.000
130	A	152	ALA	0	0.019	0.019	10.848	-0.014	-0.014	0.000	0.000	0.000	0.000
131	A	153	ASP	-1	-0.828	-0.892	10.822	-0.339	-0.339	0.000	0.000	0.000	0.000
132	A	154	ASP	-1	-0.819	-0.883	11.854	-0.188	-0.188	0.000	0.000	0.000	0.000
133	A	155	LEU	0	0.011	-0.008	11.199	0.029	0.029	0.000	0.000	0.000	0.000
134	A	156	GLN	0	-0.040	-0.033	4.675	0.414	0.458	-0.001	0.000	-0.042	0.000
135	A	157	LYS	1	0.822	0.892	9.352	0.279	0.279	0.000	0.000	0.000	0.000
136	A	158	ARG	1	0.800	0.885	11.777	0.224	0.224	0.000	0.000	0.000	0.000
137	A	159	LEU	0	-0.021	-0.020	9.022	0.036	0.036	0.000	0.000	0.000	0.000
138	A	160	ALA	0	-0.028	-0.005	9.425	0.066	0.066	0.000	0.000	0.000	0.000
139	A	161	VAL	0	-0.067	-0.008	10.453	0.080	0.080	0.000	0.000	0.000	0.000
140	A	162	TYR	0	-0.077	-0.075	12.557	0.033	0.033	0.000	0.000	0.000	0.000

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