FMO DATABASE

FMODB ID: 7G9NK

Calculation Name: 4UU4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4UU4

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HVV7

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	145
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1286297.74879
FMO2-HF: Nuclear repulsion	1231034.221311
FMO2-HF: Total energy	-55263.527479
FMO2-MP2: Total energy	-55427.555001

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:26:PRO)

Summations of interaction energy for fragment #1(A:26:PRO)

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.
-9.751	-3.567	0.429	-2.664	-3.949	-0.01

Interaction energy analysis for fragmet #1(A:26:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.011 / q_NPA : -0.011

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	28	ASP	-1	-0.774	-0.819	2.947	-1.994	1.084	0.034	-1.389	-1.723	0.003
4	A	29	ARG	1	0.858	0.909	4.903	-0.950	-0.755	-0.001	-0.016	-0.179	0.000
5	A	30	GLU	-1	-0.869	-0.937	6.786	0.053	0.053	0.000	0.000	0.000	0.000
6	A	31	GLN	0	-0.039	-0.011	7.794	0.013	0.013	0.000	0.000	0.000	0.000
7	A	32	PRO	0	-0.013	0.001	9.926	0.126	0.126	0.000	0.000	0.000	0.000
8	A	33	ILE	0	0.040	0.013	12.409	-0.013	-0.013	0.000	0.000	0.000	0.000
9	A	34	ARG	1	0.852	0.944	13.869	-0.169	-0.169	0.000	0.000	0.000	0.000
10	A	35	VAL	0	0.001	-0.011	16.336	0.036	0.036	0.000	0.000	0.000	0.000
11	A	36	GLN	0	-0.012	0.006	19.166	-0.025	-0.025	0.000	0.000	0.000	0.000
12	A	37	ALA	0	0.003	-0.008	22.009	0.014	0.014	0.000	0.000	0.000	0.000
13	A	38	ASP	-1	-0.899	-0.928	25.012	0.069	0.069	0.000	0.000	0.000	0.000
14	A	39	SER	0	-0.091	-0.050	27.943	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	40	ALA	0	0.006	-0.012	25.898	0.012	0.012	0.000	0.000	0.000	0.000
16	A	41	GLU	-1	-0.863	-0.894	27.251	0.091	0.091	0.000	0.000	0.000	0.000
17	A	42	LEU	0	-0.003	-0.012	25.083	0.014	0.014	0.000	0.000	0.000	0.000
18	A	43	ASP	-1	-0.816	-0.891	27.786	0.098	0.098	0.000	0.000	0.000	0.000
19	A	44	ASP	-1	-0.903	-0.967	26.287	0.130	0.130	0.000	0.000	0.000	0.000
20	A	45	LYS	1	0.890	0.959	27.814	-0.079	-0.079	0.000	0.000	0.000	0.000
21	A	46	GLN	0	-0.077	-0.062	28.639	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	47	GLY	0	0.006	0.036	24.747	0.009	0.009	0.000	0.000	0.000	0.000
23	A	48	VAL	0	-0.028	-0.031	23.671	0.023	0.023	0.000	0.000	0.000	0.000
24	A	49	ALA	0	0.025	0.016	22.884	-0.015	-0.015	0.000	0.000	0.000	0.000
25	A	50	VAL	0	-0.045	-0.020	23.568	0.022	0.022	0.000	0.000	0.000	0.000
26	A	51	TYR	0	0.028	0.006	21.942	-0.015	-0.015	0.000	0.000	0.000	0.000
27	A	52	ARG	1	0.850	0.882	25.210	-0.099	-0.099	0.000	0.000	0.000	0.000
28	A	53	GLY	0	0.044	0.041	27.493	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	54	ASP	-1	-0.885	-0.960	25.213	0.097	0.097	0.000	0.000	0.000	0.000
30	A	55	VAL	0	-0.018	0.012	20.430	0.000	0.000	0.000	0.000	0.000	0.000
31	A	56	VAL	0	-0.022	-0.022	17.416	0.013	0.013	0.000	0.000	0.000	0.000
32	A	57	VAL	0	0.001	-0.004	14.783	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	58	THR	0	-0.033	-0.024	12.384	0.020	0.020	0.000	0.000	0.000	0.000
34	A	59	GLN	0	0.043	0.017	8.500	0.081	0.081	0.000	0.000	0.000	0.000
35	A	60	GLY	0	0.004	0.008	6.906	0.281	0.281	0.000	0.000	0.000	0.000
36	A	61	SER	0	-0.085	-0.078	5.582	-0.238	-0.238	0.000	0.000	0.000	0.000
37	A	62	THR	0	-0.044	-0.036	6.143	0.022	0.022	0.000	0.000	0.000	0.000
38	A	63	LYS	1	0.848	0.928	8.556	-0.259	-0.259	0.000	0.000	0.000	0.000
39	A	64	LEU	0	-0.014	-0.010	12.381	0.032	0.032	0.000	0.000	0.000	0.000
40	A	65	THR	0	-0.002	-0.003	15.341	-0.033	-0.033	0.000	0.000	0.000	0.000
41	A	66	GLY	0	0.051	0.028	19.031	0.014	0.014	0.000	0.000	0.000	0.000
42	A	67	ASN	0	-0.005	-0.005	22.504	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	68	THR	0	-0.043	-0.027	25.004	-0.013	-0.013	0.000	0.000	0.000	0.000
44	A	69	VAL	0	-0.002	0.010	19.544	0.014	0.014	0.000	0.000	0.000	0.000
45	A	70	THR	0	-0.073	-0.047	21.626	-0.024	-0.024	0.000	0.000	0.000	0.000
46	A	71	LEU	0	0.033	0.023	17.711	0.028	0.028	0.000	0.000	0.000	0.000
47	A	72	LYS	1	0.910	0.950	19.578	-0.279	-0.279	0.000	0.000	0.000	0.000
48	A	73	GLN	0	0.058	0.056	19.251	0.041	0.041	0.000	0.000	0.000	0.000
49	A	74	ASP	-1	-0.817	-0.915	17.018	0.296	0.296	0.000	0.000	0.000	0.000
50	A	75	LYS	1	0.815	0.891	19.528	-0.221	-0.221	0.000	0.000	0.000	0.000
51	A	76	ASN	0	-0.004	-0.017	17.403	-0.018	-0.018	0.000	0.000	0.000	0.000
52	A	77	GLY	0	0.006	0.029	15.710	0.002	0.002	0.000	0.000	0.000	0.000
53	A	78	ASP	-1	-0.862	-0.948	15.557	0.334	0.334	0.000	0.000	0.000	0.000
54	A	79	ILE	0	-0.058	-0.031	13.147	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	80	GLU	-1	-0.938	-0.969	14.751	0.345	0.345	0.000	0.000	0.000	0.000
56	A	81	VAL	0	-0.074	-0.056	15.178	0.069	0.069	0.000	0.000	0.000	0.000
57	A	82	VAL	0	0.026	0.032	14.633	-0.057	-0.057	0.000	0.000	0.000	0.000
58	A	83	THR	0	-0.040	-0.026	17.087	0.014	0.014	0.000	0.000	0.000	0.000
59	A	84	SER	0	-0.018	-0.017	18.978	-0.023	-0.023	0.000	0.000	0.000	0.000
60	A	85	VAL	0	0.035	0.011	20.847	0.000	0.000	0.000	0.000	0.000	0.000
61	A	86	GLY	0	0.043	0.018	24.155	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	87	LYS	1	0.843	0.944	25.382	-0.114	-0.114	0.000	0.000	0.000	0.000
63	A	88	PRO	0	0.006	0.011	22.809	-0.012	-0.012	0.000	0.000	0.000	0.000
64	A	89	ALA	0	0.010	0.004	20.499	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	90	TYR	0	-0.063	-0.080	16.048	-0.014	-0.014	0.000	0.000	0.000	0.000
66	A	91	TYR	0	0.048	0.013	8.747	-0.020	-0.020	0.000	0.000	0.000	0.000
67	A	92	GLU	-1	-0.801	-0.874	11.899	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	93	GLN	0	0.059	0.040	5.520	-0.288	-0.288	0.000	0.000	0.000	0.000
69	A	94	LYS	1	0.769	0.878	6.512	0.748	0.748	0.000	0.000	0.000	0.000
70	A	95	PRO	0	-0.016	0.010	3.099	-0.821	-0.485	0.033	-0.092	-0.278	0.000
71	A	96	ALA	0	0.029	0.028	2.799	-5.007	-2.789	0.365	-1.139	-1.443	-0.013
72	A	97	PRO	0	-0.013	-0.024	5.046	0.288	0.288	0.000	0.000	0.000	0.000
73	A	98	ASP	-1	-0.889	-0.916	7.468	-0.494	-0.494	0.000	0.000	0.000	0.000
74	A	99	LYS	1	0.930	0.936	10.522	0.244	0.244	0.000	0.000	0.000	0.000
75	A	100	ASP	-1	-0.754	-0.880	7.512	-0.819	-0.819	0.000	0.000	0.000	0.000
76	A	101	VAL	0	-0.036	-0.010	9.081	-0.061	-0.061	0.000	0.000	0.000	0.000
77	A	102	THR	0	-0.021	-0.006	8.841	0.045	0.045	0.000	0.000	0.000	0.000
78	A	103	LYS	1	0.888	0.944	11.327	0.026	0.026	0.000	0.000	0.000	0.000
79	A	104	ALA	0	-0.008	-0.008	14.194	-0.012	-0.012	0.000	0.000	0.000	0.000
80	A	105	TYR	0	0.015	0.002	16.004	0.006	0.006	0.000	0.000	0.000	0.000
81	A	106	GLY	0	0.068	0.031	19.458	0.002	0.002	0.000	0.000	0.000	0.000
82	A	107	LEU	0	-0.022	-0.008	22.042	0.005	0.005	0.000	0.000	0.000	0.000
83	A	108	THR	0	-0.025	-0.012	22.473	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	109	ILE	0	-0.030	-0.003	16.428	0.004	0.004	0.000	0.000	0.000	0.000
85	A	110	GLN	0	-0.030	-0.021	17.798	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	111	TYR	0	0.035	0.015	8.554	0.121	0.121	0.000	0.000	0.000	0.000
87	A	112	PHE	0	0.040	0.016	14.101	-0.023	-0.023	0.000	0.000	0.000	0.000
88	A	113	VAL	0	0.067	0.038	9.108	0.092	0.092	0.000	0.000	0.000	0.000
89	A	114	THR	0	-0.017	0.019	10.003	0.114	0.114	0.000	0.000	0.000	0.000
90	A	115	GLN	0	-0.050	-0.018	11.975	-0.054	-0.054	0.000	0.000	0.000	0.000
91	A	116	ASN	0	-0.017	-0.009	6.724	0.121	0.121	0.000	0.000	0.000	0.000
92	A	117	ARG	1	0.827	0.906	9.139	-0.634	-0.634	0.000	0.000	0.000	0.000
93	A	118	VAL	0	0.029	0.019	10.889	0.007	0.007	0.000	0.000	0.000	0.000
94	A	119	VAL	0	-0.040	-0.005	13.431	-0.065	-0.065	0.000	0.000	0.000	0.000
95	A	120	LEU	0	-0.018	0.000	15.305	0.003	0.003	0.000	0.000	0.000	0.000
96	A	121	ILE	0	0.004	-0.022	19.324	-0.021	-0.021	0.000	0.000	0.000	0.000
97	A	122	ASP	-1	-0.726	-0.849	23.096	0.108	0.108	0.000	0.000	0.000	0.000
98	A	123	GLN	0	0.024	0.021	25.166	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	124	ALA	0	-0.032	0.013	20.766	0.002	0.002	0.000	0.000	0.000	0.000
100	A	125	LYS	1	0.897	0.929	20.037	-0.091	-0.091	0.000	0.000	0.000	0.000
101	A	126	VAL	0	0.010	0.000	14.264	0.032	0.032	0.000	0.000	0.000	0.000
102	A	127	ILE	0	-0.022	-0.006	15.804	-0.024	-0.024	0.000	0.000	0.000	0.000
103	A	128	GLN	0	-0.045	-0.032	12.315	0.067	0.067	0.000	0.000	0.000	0.000
104	A	129	GLU	-1	-0.820	-0.918	13.059	-0.191	-0.191	0.000	0.000	0.000	0.000
105	A	130	GLY	0	-0.012	0.007	15.843	0.003	0.003	0.000	0.000	0.000	0.000
106	A	131	ASN	0	0.007	0.005	16.733	0.021	0.021	0.000	0.000	0.000	0.000
107	A	132	THR	0	-0.035	-0.021	18.133	0.011	0.011	0.000	0.000	0.000	0.000
108	A	133	PHE	0	0.057	0.022	16.978	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	134	GLU	-1	-0.827	-0.905	20.550	0.074	0.074	0.000	0.000	0.000	0.000
110	A	135	GLY	0	0.009	-0.009	23.035	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	136	GLU	-1	-0.739	-0.800	24.380	0.098	0.098	0.000	0.000	0.000	0.000
112	A	137	LYS	1	0.893	0.951	21.548	-0.178	-0.178	0.000	0.000	0.000	0.000
113	A	138	ILE	0	-0.012	0.003	16.654	-0.016	-0.016	0.000	0.000	0.000	0.000
114	A	139	VAL	0	-0.023	-0.018	15.037	0.025	0.025	0.000	0.000	0.000	0.000
115	A	140	TYR	0	-0.017	-0.016	6.888	-0.168	-0.168	0.000	0.000	0.000	0.000
116	A	141	ASP	-1	-0.796	-0.886	8.670	0.782	0.782	0.000	0.000	0.000	0.000
117	A	142	THR	0	0.018	-0.010	5.963	-0.373	-0.373	0.000	0.000	0.000	0.000
118	A	143	GLN	0	0.011	0.028	4.107	0.297	0.555	-0.001	-0.027	-0.230	0.000
119	A	144	ARG	1	0.882	0.929	5.195	-0.840	-0.741	-0.001	-0.001	-0.096	0.000
120	A	145	GLN	0	0.025	0.019	6.047	-0.391	-0.391	0.000	0.000	0.000	0.000
121	A	146	ILE	0	-0.008	0.004	8.433	-0.069	-0.069	0.000	0.000	0.000	0.000
122	A	147	VAL	0	0.019	0.013	12.004	0.086	0.086	0.000	0.000	0.000	0.000
123	A	148	ASN	0	-0.051	-0.021	14.293	-0.065	-0.065	0.000	0.000	0.000	0.000
124	A	149	ALA	0	0.017	0.002	17.572	0.020	0.020	0.000	0.000	0.000	0.000
125	A	150	GLY	0	0.018	0.001	20.735	-0.013	-0.013	0.000	0.000	0.000	0.000
126	A	151	ARG	1	0.877	0.900	24.221	-0.082	-0.082	0.000	0.000	0.000	0.000
127	A	152	ALA	0	0.001	-0.008	25.658	0.013	0.013	0.000	0.000	0.000	0.000
128	A	153	THR	0	-0.040	-0.036	26.020	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	154	GLY	0	0.020	0.019	27.454	0.009	0.009	0.000	0.000	0.000	0.000
130	A	155	SER	0	-0.042	-0.034	26.361	0.008	0.008	0.000	0.000	0.000	0.000
131	A	156	GLN	0	-0.062	-0.027	28.572	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	157	VAL	0	0.005	0.017	27.622	0.001	0.001	0.000	0.000	0.000	0.000
133	A	158	THR	0	-0.060	-0.053	30.409	-0.009	-0.009	0.000	0.000	0.000	0.000
134	A	159	SER	0	-0.017	-0.021	30.070	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	160	PRO	0	-0.064	-0.037	30.295	0.005	0.005	0.000	0.000	0.000	0.000
136	A	161	ARG	1	0.799	0.868	27.092	-0.073	-0.073	0.000	0.000	0.000	0.000
137	A	162	PRO	0	-0.039	-0.032	29.267	0.005	0.005	0.000	0.000	0.000	0.000
138	A	163	ARG	1	0.922	0.967	29.644	-0.047	-0.047	0.000	0.000	0.000	0.000
139	A	164	ILE	0	0.017	0.013	23.332	0.002	0.002	0.000	0.000	0.000	0.000
140	A	165	ASP	-1	-0.850	-0.904	25.131	0.039	0.039	0.000	0.000	0.000	0.000
141	A	166	MET	0	-0.028	-0.022	18.730	0.013	0.013	0.000	0.000	0.000	0.000
142	A	167	VAL	0	-0.030	0.003	22.727	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	168	ILE	0	0.039	0.007	20.876	0.001	0.001	0.000	0.000	0.000	0.000
144	A	169	GLN	0	-0.023	-0.006	21.614	0.004	0.004	0.000	0.000	0.000	0.000
145	A	170	PRO	0	-0.014	0.003	22.578	-0.015	-0.015	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:26:PRO)