FMO DATABASE

FMODB ID: ZVKMN

Calculation Name: 1U7I-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1U7I

Chain ID: A

ChEMBL ID:

UniProt ID: Q9I3Y6

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	134
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1125517.756817
FMO2-HF: Nuclear repulsion	1072834.027126
FMO2-HF: Total energy	-52683.729691
FMO2-MP2: Total energy	-52835.937078

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:0:HIS)

Summations of interaction energy for fragment #1(A:0:HIS)

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.
-2.955	-1.543	-0.018	-0.659	-0.735	0.002

Interaction energy analysis for fragmet #1(A:0:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.013 / q_NPA : -0.018

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	2	SER	0	0.029	0.011	3.854	-2.435	-1.023	-0.018	-0.659	-0.735	0.002
4	A	3	ALA	0	0.043	0.023	6.899	0.482	0.482	0.000	0.000	0.000	0.000
5	A	4	ARG	1	0.935	0.974	8.789	-0.484	-0.484	0.000	0.000	0.000	0.000
6	A	5	VAL	0	0.028	0.012	9.308	0.050	0.050	0.000	0.000	0.000	0.000
7	A	6	ARG	1	0.863	0.929	12.186	0.075	0.075	0.000	0.000	0.000	0.000
8	A	7	PRO	0	0.066	0.050	15.947	0.013	0.013	0.000	0.000	0.000	0.000
9	A	8	PHE	0	-0.011	-0.025	18.746	0.051	0.051	0.000	0.000	0.000	0.000
10	A	9	LEU	0	0.007	0.018	21.008	-0.025	-0.025	0.000	0.000	0.000	0.000
11	A	10	MET	0	-0.020	-0.009	24.685	0.031	0.031	0.000	0.000	0.000	0.000
12	A	11	PHE	0	0.066	0.038	26.294	-0.013	-0.013	0.000	0.000	0.000	0.000
13	A	12	GLN	0	0.023	0.004	30.029	0.025	0.025	0.000	0.000	0.000	0.000
14	A	13	GLY	0	-0.061	-0.033	32.498	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	14	VAL	0	-0.014	-0.016	34.385	0.009	0.009	0.000	0.000	0.000	0.000
16	A	15	GLN	0	-0.062	-0.050	33.282	-0.010	-0.010	0.000	0.000	0.000	0.000
17	A	16	ALA	0	0.017	0.010	29.920	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	17	GLU	-1	-0.780	-0.866	31.725	0.040	0.040	0.000	0.000	0.000	0.000
19	A	18	ALA	0	-0.031	-0.010	33.770	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	19	ALA	0	0.023	0.020	31.633	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	20	MET	0	-0.018	-0.005	29.163	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	21	ASN	0	-0.023	-0.020	31.691	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	22	PHE	0	-0.025	0.005	34.111	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	23	TYR	0	-0.026	-0.040	29.592	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	24	LEU	0	0.002	-0.002	30.751	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	25	SER	0	-0.094	-0.051	33.588	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	26	LEU	0	-0.024	-0.004	32.998	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	27	PHE	0	-0.039	-0.032	31.127	-0.011	-0.011	0.000	0.000	0.000	0.000
29	A	28	ASP	-1	-0.907	-0.939	33.681	-0.026	-0.026	0.000	0.000	0.000	0.000
30	A	29	ASP	-1	-0.790	-0.868	29.223	-0.023	-0.023	0.000	0.000	0.000	0.000
31	A	30	ALA	0	-0.003	-0.001	29.782	-0.010	-0.010	0.000	0.000	0.000	0.000
32	A	31	GLU	-1	-0.843	-0.908	28.782	0.046	0.046	0.000	0.000	0.000	0.000
33	A	32	ILE	0	0.007	-0.018	28.656	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	33	LEU	0	-0.005	0.006	23.804	0.012	0.012	0.000	0.000	0.000	0.000
35	A	34	GLN	0	-0.055	-0.043	22.976	0.020	0.020	0.000	0.000	0.000	0.000
36	A	35	ILE	0	0.009	-0.001	27.544	-0.013	-0.013	0.000	0.000	0.000	0.000
37	A	36	GLN	0	-0.012	0.012	28.428	0.017	0.017	0.000	0.000	0.000	0.000
38	A	37	ARG	1	0.815	0.870	30.583	-0.069	-0.069	0.000	0.000	0.000	0.000
39	A	38	TYR	0	-0.025	0.001	30.123	0.018	0.018	0.000	0.000	0.000	0.000
40	A	39	GLY	0	0.044	0.014	34.373	-0.010	-0.010	0.000	0.000	0.000	0.000
41	A	40	ALA	0	-0.019	-0.026	37.515	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	41	GLU	-1	-0.901	-0.934	34.231	0.120	0.120	0.000	0.000	0.000	0.000
43	A	42	GLY	0	0.002	0.039	35.423	0.001	0.001	0.000	0.000	0.000	0.000
44	A	43	PRO	0	-0.057	-0.058	31.425	0.012	0.012	0.000	0.000	0.000	0.000
45	A	44	GLY	0	-0.006	-0.002	33.411	-0.011	-0.011	0.000	0.000	0.000	0.000
46	A	45	PRO	0	-0.010	-0.011	34.507	0.003	0.003	0.000	0.000	0.000	0.000
47	A	46	GLU	-1	-0.854	-0.920	36.934	0.078	0.078	0.000	0.000	0.000	0.000
48	A	47	GLY	0	-0.032	-0.010	37.482	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	48	SER	0	-0.064	-0.049	34.473	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	49	VAL	0	-0.010	-0.022	28.854	0.012	0.012	0.000	0.000	0.000	0.000
51	A	50	LEU	0	0.002	0.022	27.257	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	51	LYS	1	0.783	0.867	21.641	-0.129	-0.129	0.000	0.000	0.000	0.000
53	A	52	ALA	0	0.032	0.018	26.189	0.004	0.004	0.000	0.000	0.000	0.000
54	A	53	LEU	0	-0.093	-0.036	21.009	0.005	0.005	0.000	0.000	0.000	0.000
55	A	54	PHE	0	0.033	0.017	24.748	0.008	0.008	0.000	0.000	0.000	0.000
56	A	55	ARG	1	0.685	0.799	24.315	0.009	0.009	0.000	0.000	0.000	0.000
57	A	56	LEU	0	-0.003	0.009	25.464	0.008	0.008	0.000	0.000	0.000	0.000
58	A	57	GLY	0	0.084	0.056	25.922	-0.021	-0.021	0.000	0.000	0.000	0.000
59	A	58	ASP	-1	-0.932	-0.966	21.675	-0.134	-0.134	0.000	0.000	0.000	0.000
60	A	59	GLN	0	-0.038	-0.018	18.664	-0.025	-0.025	0.000	0.000	0.000	0.000
61	A	60	SER	0	-0.009	-0.016	19.467	0.021	0.021	0.000	0.000	0.000	0.000
62	A	61	VAL	0	-0.014	-0.009	20.332	-0.030	-0.030	0.000	0.000	0.000	0.000
63	A	62	HIS	0	0.016	0.022	17.092	0.045	0.045	0.000	0.000	0.000	0.000
64	A	63	CYS	0	-0.035	-0.013	22.363	-0.025	-0.025	0.000	0.000	0.000	0.000
65	A	64	ILE	0	0.041	0.012	24.692	0.026	0.026	0.000	0.000	0.000	0.000
66	A	65	ASP	-1	-0.674	-0.820	27.370	0.004	0.004	0.000	0.000	0.000	0.000
67	A	66	SER	0	-0.041	-0.037	28.655	0.017	0.017	0.000	0.000	0.000	0.000
68	A	67	HIS	0	0.070	0.029	30.331	-0.019	-0.019	0.000	0.000	0.000	0.000
69	A	68	VAL	0	-0.023	-0.010	30.454	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	69	ARG	1	0.913	0.981	31.954	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	70	HIS	0	0.009	-0.001	28.179	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	71	ALA	0	-0.022	-0.006	31.959	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	72	PHE	0	-0.018	-0.005	26.642	-0.012	-0.012	0.000	0.000	0.000	0.000
74	A	73	ASP	-1	-0.841	-0.923	30.274	-0.076	-0.076	0.000	0.000	0.000	0.000
75	A	74	PHE	0	-0.026	-0.012	25.886	-0.019	-0.019	0.000	0.000	0.000	0.000
76	A	75	THR	0	-0.016	-0.015	26.942	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	76	PRO	0	0.018	-0.004	27.167	-0.009	-0.009	0.000	0.000	0.000	0.000
78	A	77	ALA	0	-0.016	-0.007	23.887	-0.017	-0.017	0.000	0.000	0.000	0.000
79	A	78	PHE	0	-0.046	-0.017	17.876	-0.040	-0.040	0.000	0.000	0.000	0.000
80	A	79	SER	0	-0.006	0.008	23.288	0.028	0.028	0.000	0.000	0.000	0.000
81	A	80	PHE	0	-0.018	0.003	22.664	-0.021	-0.021	0.000	0.000	0.000	0.000
82	A	81	PHE	0	-0.015	-0.012	24.364	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	82	VAL	0	0.006	0.004	25.741	0.003	0.003	0.000	0.000	0.000	0.000
84	A	83	ASP	-1	-0.848	-0.913	26.666	-0.244	-0.244	0.000	0.000	0.000	0.000
85	A	84	CYS	0	-0.064	-0.027	29.458	0.014	0.014	0.000	0.000	0.000	0.000
86	A	85	GLU	-1	-0.864	-0.924	32.826	-0.099	-0.099	0.000	0.000	0.000	0.000
87	A	86	SER	0	-0.028	-0.028	34.712	0.004	0.004	0.000	0.000	0.000	0.000
88	A	87	ASN	0	-0.047	-0.034	37.918	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	88	ALA	0	0.069	0.034	40.307	0.000	0.000	0.000	0.000	0.000	0.000
90	A	89	GLN	0	-0.062	-0.029	34.208	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	90	ILE	0	0.047	0.011	34.649	0.002	0.002	0.000	0.000	0.000	0.000
92	A	91	GLU	-1	-0.874	-0.949	37.103	-0.095	-0.095	0.000	0.000	0.000	0.000
93	A	92	ARG	1	0.882	0.941	35.992	0.073	0.073	0.000	0.000	0.000	0.000
94	A	93	LEU	0	-0.012	-0.005	33.218	0.004	0.004	0.000	0.000	0.000	0.000
95	A	94	ALA	0	0.022	-0.001	36.854	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	95	GLU	-1	-0.971	-0.963	38.063	-0.066	-0.066	0.000	0.000	0.000	0.000
97	A	96	ALA	0	0.010	-0.002	38.156	0.002	0.002	0.000	0.000	0.000	0.000
98	A	97	LEU	0	-0.028	-0.021	32.861	0.003	0.003	0.000	0.000	0.000	0.000
99	A	98	SER	0	-0.082	-0.057	36.743	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	99	ASP	-1	-0.872	-0.926	39.457	-0.051	-0.051	0.000	0.000	0.000	0.000
101	A	100	GLY	0	-0.023	-0.018	39.946	0.000	0.000	0.000	0.000	0.000	0.000
102	A	101	GLY	0	0.002	0.012	38.217	0.001	0.001	0.000	0.000	0.000	0.000
103	A	102	LYS	1	0.893	0.938	37.663	0.123	0.123	0.000	0.000	0.000	0.000
104	A	103	ALA	0	0.052	0.021	37.078	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	104	LEU	0	-0.095	-0.045	32.899	0.002	0.002	0.000	0.000	0.000	0.000
106	A	105	MET	0	-0.019	-0.001	33.732	-0.010	-0.010	0.000	0.000	0.000	0.000
107	A	106	PRO	0	0.012	0.007	36.948	0.001	0.001	0.000	0.000	0.000	0.000
108	A	107	LEU	0	0.031	0.040	37.734	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	108	GLY	0	0.004	0.004	38.862	0.008	0.008	0.000	0.000	0.000	0.000
110	A	109	ASP	-1	-0.888	-0.948	38.763	-0.160	-0.160	0.000	0.000	0.000	0.000
111	A	110	TYR	0	-0.038	-0.040	35.757	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	111	GLY	0	-0.019	0.004	36.476	-0.011	-0.011	0.000	0.000	0.000	0.000
113	A	112	PHE	0	-0.033	-0.015	31.790	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	113	SER	0	-0.042	-0.013	32.576	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	114	GLN	0	-0.007	0.030	34.675	0.006	0.006	0.000	0.000	0.000	0.000
116	A	115	ARG	1	0.832	0.905	36.318	0.141	0.141	0.000	0.000	0.000	0.000
117	A	116	PHE	0	0.007	0.005	29.793	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	117	ALA	0	0.043	0.014	33.910	0.012	0.012	0.000	0.000	0.000	0.000
119	A	118	TRP	0	0.008	-0.002	27.085	-0.016	-0.016	0.000	0.000	0.000	0.000
120	A	119	LEU	0	-0.014	0.005	33.102	0.008	0.008	0.000	0.000	0.000	0.000
121	A	120	ALA	0	-0.018	-0.006	32.506	-0.012	-0.012	0.000	0.000	0.000	0.000
122	A	121	ASP	-1	-0.653	-0.816	32.379	-0.081	-0.081	0.000	0.000	0.000	0.000
123	A	122	ARG	1	0.879	0.943	35.023	0.046	0.046	0.000	0.000	0.000	0.000
124	A	123	PHE	0	-0.072	-0.033	32.863	0.011	0.011	0.000	0.000	0.000	0.000
125	A	124	GLY	0	0.023	0.020	32.494	0.001	0.001	0.000	0.000	0.000	0.000
126	A	125	VAL	0	-0.048	-0.019	27.445	-0.018	-0.018	0.000	0.000	0.000	0.000
127	A	126	SER	0	-0.021	-0.011	28.178	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	127	TRP	0	-0.034	-0.031	27.976	-0.016	-0.016	0.000	0.000	0.000	0.000
129	A	128	GLN	0	-0.013	-0.006	25.483	0.003	0.003	0.000	0.000	0.000	0.000
130	A	129	LEU	0	-0.014	-0.007	29.418	0.003	0.003	0.000	0.000	0.000	0.000
131	A	130	ASN	0	0.000	-0.016	29.594	0.002	0.002	0.000	0.000	0.000	0.000
132	A	131	LEU	0	0.021	0.032	32.066	0.009	0.009	0.000	0.000	0.000	0.000
133	A	132	ALA	0	0.061	0.019	31.392	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	133	GLY	0	-0.055	-0.045	32.386	0.008	0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:HIS)