FMO DATABASE

FMODB ID: 4JZ5N

Calculation Name: 3US6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3US6

Chain ID: A

ChEMBL ID:

UniProt ID: B7FGU6

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	148
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1425488.341252
FMO2-HF: Nuclear repulsion	1364460.015486
FMO2-HF: Total energy	-61028.325765
FMO2-MP2: Total energy	-61203.364058

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:2:GLU)

Summations of interaction energy for fragment #1(A:2:GLU)

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.
-5.692	-1.84	0.878	-1.319	-3.412	0.007

Interaction energy analysis for fragmet #1(A:2:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.888 / q_NPA : -0.954

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	4	GLY	0	-0.010	-0.011	3.889	-6.644	-5.338	0.000	-0.555	-0.753	0.002
4	A	5	GLN	0	0.000	0.012	3.142	-7.807	-6.875	0.043	-0.298	-0.676	0.001
5	A	6	MET	0	0.059	0.032	2.403	-5.377	-3.763	0.835	-0.466	-1.983	0.004
6	A	7	ARG	1	0.920	0.950	5.426	-28.596	-28.596	0.000	0.000	0.000	0.000
7	A	8	ARG	1	0.889	0.938	6.365	-31.761	-31.761	0.000	0.000	0.000	0.000
8	A	9	GLN	0	0.024	0.004	5.633	1.500	1.500	0.000	0.000	0.000	0.000
9	A	10	TRP	0	0.006	-0.020	9.551	-1.798	-1.798	0.000	0.000	0.000	0.000
10	A	11	VAL	0	-0.010	-0.001	11.432	-1.802	-1.802	0.000	0.000	0.000	0.000
11	A	12	ASP	-1	-0.874	-0.949	13.043	18.346	18.346	0.000	0.000	0.000	0.000
12	A	13	TYR	0	-0.047	-0.001	13.309	-1.288	-1.288	0.000	0.000	0.000	0.000
13	A	14	ILE	0	0.051	0.037	15.128	-1.244	-1.244	0.000	0.000	0.000	0.000
14	A	15	LYS	1	0.858	0.931	16.757	-17.773	-17.773	0.000	0.000	0.000	0.000
15	A	16	SER	0	-0.074	-0.050	17.965	-0.867	-0.867	0.000	0.000	0.000	0.000
16	A	17	MET	0	0.041	0.020	18.663	-0.542	-0.542	0.000	0.000	0.000	0.000
17	A	18	PHE	0	-0.006	-0.001	21.164	-0.759	-0.759	0.000	0.000	0.000	0.000
18	A	19	MET	0	-0.059	-0.031	22.669	-0.413	-0.413	0.000	0.000	0.000	0.000
19	A	20	GLU	-1	-0.805	-0.884	21.834	13.867	13.867	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.017	0.015	25.594	-0.415	-0.415	0.000	0.000	0.000	0.000
21	A	22	PHE	0	-0.066	-0.048	23.189	-0.307	-0.307	0.000	0.000	0.000	0.000
22	A	23	LEU	0	-0.032	-0.007	20.840	-0.013	-0.013	0.000	0.000	0.000	0.000
23	A	24	ASP	-1	-0.774	-0.875	25.033	10.123	10.123	0.000	0.000	0.000	0.000
24	A	25	GLY	0	0.020	-0.004	26.259	0.290	0.290	0.000	0.000	0.000	0.000
25	A	26	GLN	0	-0.036	-0.021	27.603	-0.049	-0.049	0.000	0.000	0.000	0.000
26	A	27	PHE	0	0.016	0.006	19.521	0.081	0.081	0.000	0.000	0.000	0.000
27	A	28	LEU	0	-0.005	-0.006	22.270	0.284	0.284	0.000	0.000	0.000	0.000
28	A	29	GLN	0	0.007	0.017	24.417	0.032	0.032	0.000	0.000	0.000	0.000
29	A	30	LEU	0	0.010	0.004	24.154	-0.099	-0.099	0.000	0.000	0.000	0.000
30	A	31	GLN	0	0.014	-0.004	18.167	-0.183	-0.183	0.000	0.000	0.000	0.000
31	A	32	GLN	0	-0.078	-0.039	22.456	0.071	0.071	0.000	0.000	0.000	0.000
32	A	33	LEU	0	-0.051	-0.009	25.309	-0.375	-0.375	0.000	0.000	0.000	0.000
33	A	34	GLN	0	0.015	0.031	18.326	-0.328	-0.328	0.000	0.000	0.000	0.000
34	A	35	ASP	-1	-0.835	-0.906	21.464	12.526	12.526	0.000	0.000	0.000	0.000
35	A	36	GLU	-1	-0.954	-0.986	20.442	13.774	13.774	0.000	0.000	0.000	0.000
36	A	37	ASN	0	-0.097	-0.062	21.389	-0.174	-0.174	0.000	0.000	0.000	0.000
37	A	38	ASN	0	-0.069	-0.045	23.442	-0.147	-0.147	0.000	0.000	0.000	0.000
38	A	39	PRO	0	0.020	0.018	18.201	-0.068	-0.068	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.838	-0.915	17.815	17.720	17.720	0.000	0.000	0.000	0.000
40	A	41	PHE	0	0.009	0.012	20.406	-0.279	-0.279	0.000	0.000	0.000	0.000
41	A	42	VAL	0	-0.003	-0.015	20.008	-0.394	-0.394	0.000	0.000	0.000	0.000
42	A	43	PHE	0	0.022	0.008	17.949	-0.052	-0.052	0.000	0.000	0.000	0.000
43	A	44	GLU	-1	-0.917	-0.946	20.851	11.840	11.840	0.000	0.000	0.000	0.000
44	A	45	VAL	0	-0.010	-0.007	24.413	-0.434	-0.434	0.000	0.000	0.000	0.000
45	A	46	VAL	0	-0.024	-0.018	21.651	-0.370	-0.370	0.000	0.000	0.000	0.000
46	A	47	SER	0	-0.021	-0.017	22.963	-0.112	-0.112	0.000	0.000	0.000	0.000
47	A	48	LEU	0	-0.010	-0.007	25.140	-0.418	-0.418	0.000	0.000	0.000	0.000
48	A	49	PHE	0	-0.005	-0.003	26.436	-0.448	-0.448	0.000	0.000	0.000	0.000
49	A	50	PHE	0	0.006	0.001	21.952	-0.263	-0.263	0.000	0.000	0.000	0.000
50	A	51	ASP	-1	-0.892	-0.938	27.921	10.432	10.432	0.000	0.000	0.000	0.000
51	A	52	ASP	-1	-0.869	-0.932	30.467	8.508	8.508	0.000	0.000	0.000	0.000
52	A	53	SER	0	-0.010	-0.012	30.291	-0.358	-0.358	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.845	-0.890	28.532	11.231	11.231	0.000	0.000	0.000	0.000
54	A	55	ARG	1	0.841	0.920	32.588	-9.503	-9.503	0.000	0.000	0.000	0.000
55	A	56	ILE	0	0.063	0.032	35.824	-0.237	-0.237	0.000	0.000	0.000	0.000
56	A	57	LEU	0	0.015	0.005	32.241	-0.229	-0.229	0.000	0.000	0.000	0.000
57	A	58	LYS	1	0.869	0.960	35.455	-8.907	-8.907	0.000	0.000	0.000	0.000
58	A	59	ASP	-1	-0.894	-0.943	38.321	7.687	7.687	0.000	0.000	0.000	0.000
59	A	60	LEU	0	-0.051	-0.026	38.083	-0.244	-0.244	0.000	0.000	0.000	0.000
60	A	61	SER	0	-0.015	-0.039	38.375	-0.072	-0.072	0.000	0.000	0.000	0.000
61	A	62	PHE	0	0.008	0.005	40.967	-0.170	-0.170	0.000	0.000	0.000	0.000
62	A	63	ALA	0	-0.002	0.010	43.897	-0.206	-0.206	0.000	0.000	0.000	0.000
63	A	64	VAL	0	-0.013	-0.016	42.508	-0.174	-0.174	0.000	0.000	0.000	0.000
64	A	65	ASP	-1	-0.911	-0.949	42.408	7.471	7.471	0.000	0.000	0.000	0.000
65	A	66	GLN	0	-0.060	-0.022	45.938	-0.234	-0.234	0.000	0.000	0.000	0.000
66	A	67	GLN	0	-0.028	-0.019	49.485	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	68	SER	0	0.005	-0.007	52.654	-0.098	-0.098	0.000	0.000	0.000	0.000
68	A	69	ILE	0	-0.022	0.013	47.077	0.043	0.043	0.000	0.000	0.000	0.000
69	A	70	ASP	-1	-0.841	-0.914	49.605	6.275	6.275	0.000	0.000	0.000	0.000
70	A	71	PHE	0	0.066	0.000	48.599	0.162	0.162	0.000	0.000	0.000	0.000
71	A	72	LYS	1	0.978	0.996	48.301	-6.046	-6.046	0.000	0.000	0.000	0.000
72	A	73	LYS	1	0.890	0.934	45.178	-6.977	-6.977	0.000	0.000	0.000	0.000
73	A	74	VAL	0	0.001	-0.004	43.610	0.184	0.184	0.000	0.000	0.000	0.000
74	A	75	ASP	-1	-0.777	-0.873	43.546	7.207	7.207	0.000	0.000	0.000	0.000
75	A	76	ALA	0	-0.010	0.002	43.711	0.146	0.146	0.000	0.000	0.000	0.000
76	A	77	HIS	0	0.044	0.028	40.733	0.029	0.029	0.000	0.000	0.000	0.000
77	A	78	VAL	0	0.023	0.018	39.437	0.272	0.272	0.000	0.000	0.000	0.000
78	A	79	HIS	0	0.033	0.013	38.996	0.337	0.337	0.000	0.000	0.000	0.000
79	A	80	GLN	0	-0.016	-0.009	37.665	-0.078	-0.078	0.000	0.000	0.000	0.000
80	A	81	PHE	0	0.006	0.004	31.484	0.192	0.192	0.000	0.000	0.000	0.000
81	A	82	LYS	1	0.870	0.952	34.483	-7.743	-7.743	0.000	0.000	0.000	0.000
82	A	83	GLY	0	-0.012	-0.001	35.359	0.119	0.119	0.000	0.000	0.000	0.000
83	A	84	SER	0	0.049	0.021	32.436	0.172	0.172	0.000	0.000	0.000	0.000
84	A	85	SER	0	0.023	-0.012	30.280	0.267	0.267	0.000	0.000	0.000	0.000
85	A	86	ALA	0	-0.031	-0.026	30.204	0.284	0.284	0.000	0.000	0.000	0.000
86	A	87	SER	0	-0.088	-0.049	31.256	0.202	0.202	0.000	0.000	0.000	0.000
87	A	88	ILE	0	0.050	0.025	25.247	0.141	0.141	0.000	0.000	0.000	0.000
88	A	89	GLY	0	0.026	0.014	26.212	0.457	0.457	0.000	0.000	0.000	0.000
89	A	90	ALA	0	0.030	0.024	26.812	0.204	0.204	0.000	0.000	0.000	0.000
90	A	91	GLN	0	-0.063	-0.048	27.774	-0.536	-0.536	0.000	0.000	0.000	0.000
91	A	92	ARG	1	0.841	0.889	27.519	-11.662	-11.662	0.000	0.000	0.000	0.000
92	A	93	VAL	0	0.020	0.034	29.055	-0.316	-0.316	0.000	0.000	0.000	0.000
93	A	94	LYS	1	0.922	0.972	31.722	-9.930	-9.930	0.000	0.000	0.000	0.000
94	A	95	ASN	0	-0.015	-0.035	33.687	-0.395	-0.395	0.000	0.000	0.000	0.000
95	A	96	SER	0	-0.003	-0.008	33.617	-0.316	-0.316	0.000	0.000	0.000	0.000
96	A	97	CYS	0	-0.036	-0.024	35.117	-0.258	-0.258	0.000	0.000	0.000	0.000
97	A	98	VAL	0	-0.037	-0.012	37.868	-0.257	-0.257	0.000	0.000	0.000	0.000
98	A	99	ALA	0	-0.003	0.006	39.428	-0.217	-0.217	0.000	0.000	0.000	0.000
99	A	100	PHE	0	0.041	-0.005	39.011	-0.202	-0.202	0.000	0.000	0.000	0.000
100	A	101	ARG	1	0.728	0.814	41.744	-7.166	-7.166	0.000	0.000	0.000	0.000
101	A	102	ASN	0	0.012	0.014	43.908	-0.195	-0.195	0.000	0.000	0.000	0.000
102	A	103	PHE	0	0.012	-0.011	42.178	-0.156	-0.156	0.000	0.000	0.000	0.000
103	A	104	CYS	0	-0.051	-0.008	45.484	-0.154	-0.154	0.000	0.000	0.000	0.000
104	A	105	GLU	-1	-0.845	-0.901	47.477	6.473	6.473	0.000	0.000	0.000	0.000
105	A	106	GLU	-1	-0.964	-0.980	49.593	6.066	6.066	0.000	0.000	0.000	0.000
106	A	107	GLN	0	-0.092	-0.041	50.767	-0.173	-0.173	0.000	0.000	0.000	0.000
107	A	108	ASN	0	0.012	0.010	48.653	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	109	ILE	0	0.061	0.020	48.103	0.188	0.188	0.000	0.000	0.000	0.000
109	A	110	ASP	-1	-0.833	-0.919	46.673	6.858	6.858	0.000	0.000	0.000	0.000
110	A	111	ALA	0	-0.064	-0.024	44.758	0.192	0.192	0.000	0.000	0.000	0.000
111	A	112	CYS	0	-0.016	-0.001	43.437	0.202	0.202	0.000	0.000	0.000	0.000
112	A	113	ARG	1	0.848	0.917	42.385	-6.585	-6.585	0.000	0.000	0.000	0.000
113	A	114	ARG	1	0.938	0.965	40.507	-6.981	-6.981	0.000	0.000	0.000	0.000
114	A	115	CYS	0	-0.019	0.011	38.851	0.242	0.242	0.000	0.000	0.000	0.000
115	A	116	LEU	0	0.016	0.034	37.300	0.270	0.270	0.000	0.000	0.000	0.000
116	A	117	GLN	0	-0.027	-0.005	34.116	0.117	0.117	0.000	0.000	0.000	0.000
117	A	118	GLN	0	-0.019	-0.017	34.389	0.466	0.466	0.000	0.000	0.000	0.000
118	A	119	VAL	0	0.035	0.010	33.170	0.349	0.349	0.000	0.000	0.000	0.000
119	A	120	LYS	1	0.906	0.951	32.311	-8.678	-8.678	0.000	0.000	0.000	0.000
120	A	121	GLN	0	-0.040	-0.020	30.027	0.179	0.179	0.000	0.000	0.000	0.000
121	A	122	GLU	-1	-0.759	-0.869	28.647	11.426	11.426	0.000	0.000	0.000	0.000
122	A	123	TYR	0	-0.046	-0.041	27.643	0.468	0.468	0.000	0.000	0.000	0.000
123	A	124	LEU	0	0.003	0.003	26.661	0.453	0.453	0.000	0.000	0.000	0.000
124	A	125	LEU	0	-0.031	0.002	24.214	0.694	0.694	0.000	0.000	0.000	0.000
125	A	126	VAL	0	0.019	0.004	22.899	0.699	0.699	0.000	0.000	0.000	0.000
126	A	127	LYS	1	0.860	0.935	22.340	-11.904	-11.904	0.000	0.000	0.000	0.000
127	A	128	ASN	0	-0.028	-0.025	20.445	1.130	1.130	0.000	0.000	0.000	0.000
128	A	129	LYS	1	0.793	0.883	18.465	-14.053	-14.053	0.000	0.000	0.000	0.000
129	A	130	LEU	0	0.068	0.018	17.466	1.111	1.111	0.000	0.000	0.000	0.000
130	A	131	GLU	-1	-0.832	-0.911	17.511	16.406	16.406	0.000	0.000	0.000	0.000
131	A	132	THR	0	-0.080	-0.049	13.435	1.390	1.390	0.000	0.000	0.000	0.000
132	A	133	LEU	0	0.000	0.002	12.951	1.841	1.841	0.000	0.000	0.000	0.000
133	A	134	LEU	0	0.008	0.011	13.079	1.237	1.237	0.000	0.000	0.000	0.000
134	A	135	ARG	1	0.828	0.908	11.905	-18.776	-18.776	0.000	0.000	0.000	0.000
135	A	136	LEU	0	0.011	0.015	6.918	2.053	2.053	0.000	0.000	0.000	0.000
136	A	137	GLU	-1	-0.858	-0.933	8.761	20.841	20.841	0.000	0.000	0.000	0.000
137	A	138	GLN	0	-0.004	-0.012	10.704	1.330	1.330	0.000	0.000	0.000	0.000
138	A	139	GLN	0	-0.039	-0.020	6.036	-0.785	-0.785	0.000	0.000	0.000	0.000
139	A	140	ILE	0	-0.065	-0.037	6.421	2.948	2.948	0.000	0.000	0.000	0.000
140	A	141	VAL	0	0.037	0.023	7.407	0.516	0.516	0.000	0.000	0.000	0.000
141	A	142	ALA	0	-0.014	0.000	9.066	-0.471	-0.471	0.000	0.000	0.000	0.000
142	A	143	ALA	0	-0.063	-0.029	4.863	0.465	0.465	0.000	0.000	0.000	0.000
143	A	144	GLY	0	-0.005	0.000	6.714	0.822	0.822	0.000	0.000	0.000	0.000
144	A	145	GLY	0	-0.057	-0.028	8.818	-1.137	-1.137	0.000	0.000	0.000	0.000
145	A	146	SER	0	0.051	0.019	9.558	-0.713	-0.713	0.000	0.000	0.000	0.000
146	A	147	ILE	0	0.046	0.035	11.453	1.582	1.582	0.000	0.000	0.000	0.000
147	A	148	PRO	0	-0.067	-0.023	11.322	-0.948	-0.948	0.000	0.000	0.000	0.000
148	A	149	MET	0	-0.012	0.005	14.273	-1.333	-1.333	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:GLU)