FMO DATABASE

FMODB ID: 2JQ4R

Calculation Name: 4X38-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4X38

Chain ID: A

ChEMBL ID:

UniProt ID: O73909

Base Structure: X-ray

Registration Date: 2023-09-19

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	159
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1559415.529552
FMO2-HF: Nuclear repulsion	1496918.913973
FMO2-HF: Total energy	-62496.615579
FMO2-MP2: Total energy	-62676.965519

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:3:ALA)

Summations of interaction energy for fragment #1(A:3:ALA)

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.
-12.546	-12.341	10.755	-5.76	-5.201	-0.056

Interaction energy analysis for fragmet #1(A:3:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.044 / q_NPA : -0.022

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	5	ARG	1	0.847	0.916	3.876	-1.832	-0.318	-0.016	-0.834	-0.664	0.002
4	A	6	TYR	0	-0.001	-0.005	6.647	-0.125	-0.125	0.000	0.000	0.000	0.000
5	A	7	THR	0	-0.101	-0.058	10.036	0.172	0.172	0.000	0.000	0.000	0.000
6	A	8	ARG	1	0.927	0.955	13.212	0.142	0.142	0.000	0.000	0.000	0.000
7	A	9	SER	0	0.055	0.041	15.328	-0.062	-0.062	0.000	0.000	0.000	0.000
8	A	10	GLN	0	0.003	0.016	17.797	0.037	0.037	0.000	0.000	0.000	0.000
9	A	11	SER	0	-0.034	-0.022	20.367	-0.014	-0.014	0.000	0.000	0.000	0.000
10	A	12	PHE	0	-0.032	-0.025	20.019	0.014	0.014	0.000	0.000	0.000	0.000
11	A	13	ASP	-1	-0.810	-0.871	24.226	-0.107	-0.107	0.000	0.000	0.000	0.000
12	A	14	ILE	0	0.002	-0.007	22.407	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	15	PHE	0	-0.014	0.000	26.210	0.007	0.007	0.000	0.000	0.000	0.000
14	A	16	ASP	-1	-0.674	-0.821	27.202	-0.123	-0.123	0.000	0.000	0.000	0.000
15	A	17	ILE	0	-0.015	-0.017	28.178	0.009	0.009	0.000	0.000	0.000	0.000
16	A	18	ASN	0	-0.018	0.000	30.105	0.006	0.006	0.000	0.000	0.000	0.000
17	A	19	GLN	0	-0.001	-0.011	32.061	0.004	0.004	0.000	0.000	0.000	0.000
18	A	20	LYS	1	0.773	0.910	30.753	0.114	0.114	0.000	0.000	0.000	0.000
19	A	21	CYS	0	-0.060	-0.011	29.323	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	22	PHE	0	0.069	0.015	22.125	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	23	VAL	0	0.022	0.011	27.987	0.007	0.007	0.000	0.000	0.000	0.000
22	A	24	LEU	0	-0.026	-0.015	25.397	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	25	GLU	-1	-0.867	-0.921	28.861	-0.100	-0.100	0.000	0.000	0.000	0.000
24	A	26	SER	0	0.016	0.002	29.320	0.004	0.004	0.000	0.000	0.000	0.000
25	A	27	PRO	0	0.018	-0.011	25.978	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	28	THR	0	0.026	0.015	24.496	-0.012	-0.012	0.000	0.000	0.000	0.000
27	A	29	GLN	0	-0.077	-0.036	25.792	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	30	LEU	0	0.014	0.013	22.521	0.009	0.009	0.000	0.000	0.000	0.000
29	A	31	VAL	0	-0.002	0.008	26.249	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	32	ALA	0	0.027	0.016	27.954	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	33	LEU	0	-0.014	-0.027	29.748	0.007	0.007	0.000	0.000	0.000	0.000
32	A	34	HIS	0	0.017	0.011	33.183	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	35	LEU	0	-0.022	-0.007	34.040	0.003	0.003	0.000	0.000	0.000	0.000
34	A	36	GLN	0	0.002	-0.010	37.213	0.003	0.003	0.000	0.000	0.000	0.000
35	A	37	GLY	0	0.036	0.022	40.893	0.000	0.000	0.000	0.000	0.000	0.000
36	A	38	PRO	0	0.022	0.026	43.690	0.001	0.001	0.000	0.000	0.000	0.000
37	A	39	SER	0	-0.044	-0.026	40.008	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	40	SER	0	-0.017	-0.019	39.936	0.001	0.001	0.000	0.000	0.000	0.000
39	A	41	SER	0	0.006	0.004	35.146	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	42	GLN	0	-0.015	-0.012	31.049	0.006	0.006	0.000	0.000	0.000	0.000
41	A	43	LYS	1	0.904	0.940	29.855	0.088	0.088	0.000	0.000	0.000	0.000
42	A	44	VAL	0	-0.013	0.001	24.572	0.003	0.003	0.000	0.000	0.000	0.000
43	A	45	ARG	1	0.801	0.890	25.757	0.106	0.106	0.000	0.000	0.000	0.000
44	A	46	LEU	0	0.069	0.032	19.924	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	47	ASN	0	-0.042	-0.043	19.319	0.040	0.040	0.000	0.000	0.000	0.000
46	A	48	ILE	0	0.013	0.021	15.792	-0.024	-0.024	0.000	0.000	0.000	0.000
47	A	49	ALA	0	0.026	0.030	13.211	0.045	0.045	0.000	0.000	0.000	0.000
48	A	50	LEU	0	-0.006	-0.010	12.436	-0.067	-0.067	0.000	0.000	0.000	0.000
49	A	51	TYR	0	0.012	-0.012	7.177	0.081	0.081	0.000	0.000	0.000	0.000
50	A	52	ARG	1	0.921	0.956	8.449	0.002	0.002	0.000	0.000	0.000	0.000
51	A	53	PRO	0	0.066	0.055	4.731	0.001	0.042	-0.001	-0.044	0.004	0.000
52	A	54	ARG	1	0.905	0.938	4.487	-0.362	-0.251	-0.001	-0.009	-0.101	0.000
53	A	55	GLY	0	0.007	-0.005	5.570	-0.112	-0.112	0.000	0.000	0.000	0.000
54	A	56	PRO	0	0.036	0.032	5.175	0.187	0.187	0.000	0.000	0.000	0.000
55	A	57	ARG	1	0.936	0.962	6.982	-0.733	-0.733	0.000	0.000	0.000	0.000
56	A	58	GLY	0	0.017	0.000	10.020	-0.012	-0.012	0.000	0.000	0.000	0.000
57	A	59	SER	0	-0.002	0.000	9.702	-0.030	-0.030	0.000	0.000	0.000	0.000
58	A	60	ALA	0	-0.013	0.004	8.761	0.028	0.028	0.000	0.000	0.000	0.000
59	A	61	GLY	0	0.039	0.026	8.210	-0.034	-0.034	0.000	0.000	0.000	0.000
60	A	62	THR	0	-0.033	-0.049	8.793	0.043	0.043	0.000	0.000	0.000	0.000
61	A	63	GLY	0	0.019	-0.010	11.019	0.036	0.036	0.000	0.000	0.000	0.000
62	A	64	GLN	0	-0.074	-0.025	11.313	-0.021	-0.021	0.000	0.000	0.000	0.000
63	A	65	MET	0	-0.006	-0.005	11.921	0.013	0.013	0.000	0.000	0.000	0.000
64	A	66	PRO	0	-0.006	0.025	7.439	0.018	0.018	0.000	0.000	0.000	0.000
65	A	67	VAL	0	-0.040	-0.041	9.525	0.078	0.078	0.000	0.000	0.000	0.000
66	A	68	ALA	0	0.085	0.057	10.613	-0.086	-0.086	0.000	0.000	0.000	0.000
67	A	69	LEU	0	-0.027	-0.018	12.295	0.087	0.087	0.000	0.000	0.000	0.000
68	A	70	GLY	0	0.068	0.040	15.977	0.002	0.002	0.000	0.000	0.000	0.000
69	A	71	ILE	0	0.013	-0.001	18.412	0.021	0.021	0.000	0.000	0.000	0.000
70	A	72	LYS	1	0.941	0.963	22.103	0.120	0.120	0.000	0.000	0.000	0.000
71	A	73	GLY	0	-0.033	-0.013	23.911	0.010	0.010	0.000	0.000	0.000	0.000
72	A	74	TYR	0	0.046	0.003	24.768	0.010	0.010	0.000	0.000	0.000	0.000
73	A	75	LYS	1	0.854	0.934	21.540	0.118	0.118	0.000	0.000	0.000	0.000
74	A	76	LEU	0	0.065	0.051	20.078	-0.016	-0.016	0.000	0.000	0.000	0.000
75	A	77	TYR	0	-0.047	-0.015	15.129	0.004	0.004	0.000	0.000	0.000	0.000
76	A	78	MET	0	-0.010	-0.004	16.419	0.009	0.009	0.000	0.000	0.000	0.000
77	A	79	SER	0	-0.039	-0.043	13.606	-0.049	-0.049	0.000	0.000	0.000	0.000
78	A	80	CYS	0	-0.055	-0.008	13.361	0.070	0.070	0.000	0.000	0.000	0.000
79	A	81	VAL	0	0.019	0.004	13.629	-0.068	-0.068	0.000	0.000	0.000	0.000
80	A	82	MET	0	0.009	0.011	16.094	0.022	0.022	0.000	0.000	0.000	0.000
81	A	83	SER	0	-0.005	-0.003	18.593	0.005	0.005	0.000	0.000	0.000	0.000
82	A	84	GLY	0	0.018	0.006	22.115	0.011	0.011	0.000	0.000	0.000	0.000
83	A	85	THR	0	-0.041	-0.025	23.239	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	86	GLU	-1	-0.928	-0.960	22.254	-0.155	-0.155	0.000	0.000	0.000	0.000
85	A	87	PRO	0	-0.016	-0.009	17.727	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	88	THR	0	-0.017	-0.005	18.631	0.030	0.030	0.000	0.000	0.000	0.000
87	A	89	LEU	0	-0.058	-0.013	17.316	-0.036	-0.036	0.000	0.000	0.000	0.000
88	A	90	GLN	0	-0.005	-0.015	17.088	0.055	0.055	0.000	0.000	0.000	0.000
89	A	91	LEU	0	-0.048	-0.026	18.609	-0.022	-0.022	0.000	0.000	0.000	0.000
90	A	92	GLU	-1	-0.730	-0.810	15.704	-0.410	-0.410	0.000	0.000	0.000	0.000
91	A	93	GLU	-1	-0.949	-0.981	18.724	-0.168	-0.168	0.000	0.000	0.000	0.000
92	A	94	ALA	0	-0.015	0.001	15.071	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	95	ASP	-1	-0.897	-0.945	15.177	-0.202	-0.202	0.000	0.000	0.000	0.000
94	A	96	VAL	0	-0.053	-0.038	13.641	-0.059	-0.059	0.000	0.000	0.000	0.000
95	A	97	MET	0	0.045	0.036	9.352	0.038	0.038	0.000	0.000	0.000	0.000
96	A	98	ARG	1	0.901	0.942	9.480	-0.317	-0.317	0.000	0.000	0.000	0.000
97	A	99	ASP	-1	-0.800	-0.879	5.616	1.042	1.042	0.000	0.000	0.000	0.000
98	A	100	ILE	0	0.018	0.012	3.128	-0.653	0.181	0.026	-0.340	-0.521	-0.001
99	A	101	ASP	-1	-0.875	-0.944	1.926	-10.001	-12.136	10.738	-5.025	-3.578	-0.056
100	A	102	SER	0	0.015	0.007	3.185	0.857	0.608	0.010	0.500	-0.261	-0.001
101	A	103	VAL	0	0.026	0.004	5.463	-0.348	-0.348	0.000	0.000	0.000	0.000
102	A	104	GLU	-1	-0.752	-0.857	6.940	-0.663	-0.663	0.000	0.000	0.000	0.000
103	A	105	LEU	0	-0.006	0.016	6.706	0.038	0.038	0.000	0.000	0.000	0.000
104	A	106	THR	0	-0.048	-0.053	4.452	-0.314	-0.225	-0.001	-0.008	-0.080	0.000
105	A	107	ARG	1	0.784	0.863	6.458	0.694	0.694	0.000	0.000	0.000	0.000
106	A	108	PHE	0	-0.005	-0.006	9.500	0.125	0.125	0.000	0.000	0.000	0.000
107	A	109	ILE	0	-0.073	-0.024	5.847	0.065	0.065	0.000	0.000	0.000	0.000
108	A	110	PHE	0	0.024	0.003	8.966	0.075	0.075	0.000	0.000	0.000	0.000
109	A	111	TYR	0	0.008	0.006	7.073	-0.095	-0.095	0.000	0.000	0.000	0.000
110	A	112	ARG	1	0.822	0.880	11.783	0.264	0.264	0.000	0.000	0.000	0.000
111	A	113	LEU	0	-0.051	-0.021	14.847	0.008	0.008	0.000	0.000	0.000	0.000
112	A	114	ASP	-1	-0.746	-0.819	17.325	-0.169	-0.169	0.000	0.000	0.000	0.000
113	A	115	SER	0	0.015	0.011	20.370	0.008	0.008	0.000	0.000	0.000	0.000
114	A	116	PRO	0	0.007	-0.005	22.905	0.004	0.004	0.000	0.000	0.000	0.000
115	A	117	THR	0	0.016	-0.007	25.251	0.002	0.002	0.000	0.000	0.000	0.000
116	A	118	ALA	0	0.035	0.033	27.239	0.004	0.004	0.000	0.000	0.000	0.000
117	A	119	GLY	0	0.029	0.025	26.308	0.001	0.001	0.000	0.000	0.000	0.000
118	A	120	THR	0	-0.062	-0.020	25.341	0.000	0.000	0.000	0.000	0.000	0.000
119	A	121	THR	0	-0.017	-0.033	19.294	0.005	0.005	0.000	0.000	0.000	0.000
120	A	122	ARG	1	0.886	0.955	19.405	0.187	0.187	0.000	0.000	0.000	0.000
121	A	123	PHE	0	0.020	-0.010	15.595	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	124	GLU	-1	-0.772	-0.853	13.760	-0.312	-0.312	0.000	0.000	0.000	0.000
123	A	125	SER	0	0.026	0.012	12.325	-0.083	-0.083	0.000	0.000	0.000	0.000
124	A	126	ALA	0	-0.024	-0.028	6.739	0.025	0.025	0.000	0.000	0.000	0.000
125	A	127	ALA	0	-0.016	0.003	8.344	-0.027	-0.027	0.000	0.000	0.000	0.000
126	A	128	PHE	0	-0.033	-0.015	9.890	0.073	0.073	0.000	0.000	0.000	0.000
127	A	129	PRO	0	0.031	0.007	10.255	0.040	0.040	0.000	0.000	0.000	0.000
128	A	130	GLY	0	-0.006	-0.009	12.965	0.037	0.037	0.000	0.000	0.000	0.000
129	A	131	TRP	0	-0.013	-0.002	15.641	0.034	0.034	0.000	0.000	0.000	0.000
130	A	132	PHE	0	-0.007	-0.024	16.120	-0.042	-0.042	0.000	0.000	0.000	0.000
131	A	133	ILE	0	0.000	0.001	16.420	0.017	0.017	0.000	0.000	0.000	0.000
132	A	134	CYS	0	-0.041	-0.004	19.852	0.013	0.013	0.000	0.000	0.000	0.000
133	A	135	THR	0	-0.014	-0.027	23.640	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	136	SER	0	0.066	0.032	27.132	0.004	0.004	0.000	0.000	0.000	0.000
135	A	137	LEU	0	0.016	0.010	30.442	0.001	0.001	0.000	0.000	0.000	0.000
136	A	138	GLN	0	0.018	0.007	33.205	0.003	0.003	0.000	0.000	0.000	0.000
137	A	139	PRO	0	0.010	-0.004	33.365	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	140	ARG	1	0.922	0.944	33.634	0.082	0.082	0.000	0.000	0.000	0.000
139	A	141	GLN	0	-0.026	0.008	31.162	0.000	0.000	0.000	0.000	0.000	0.000
140	A	142	PRO	0	0.045	0.007	27.109	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	143	VAL	0	-0.055	-0.014	22.386	0.002	0.002	0.000	0.000	0.000	0.000
142	A	144	GLY	0	0.027	0.011	22.625	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	145	ILE	0	-0.008	-0.019	17.454	-0.016	-0.016	0.000	0.000	0.000	0.000
144	A	146	THR	0	0.016	0.014	20.891	0.014	0.014	0.000	0.000	0.000	0.000
145	A	147	ASN	0	0.054	0.038	20.444	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	148	GLN	0	-0.002	0.008	21.431	0.018	0.018	0.000	0.000	0.000	0.000
147	A	149	PRO	0	-0.009	-0.006	21.579	0.004	0.004	0.000	0.000	0.000	0.000
148	A	150	ASP	-1	-0.793	-0.876	23.936	-0.140	-0.140	0.000	0.000	0.000	0.000
149	A	151	GLN	0	-0.007	0.010	27.137	0.010	0.010	0.000	0.000	0.000	0.000
150	A	152	VAL	0	-0.021	-0.023	29.303	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	153	ASN	0	-0.043	-0.032	26.054	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	154	ILE	0	-0.024	-0.001	26.820	0.007	0.007	0.000	0.000	0.000	0.000
153	A	155	ALA	0	0.026	0.015	21.932	-0.009	-0.009	0.000	0.000	0.000	0.000
154	A	156	THR	0	-0.049	-0.043	22.334	-0.015	-0.015	0.000	0.000	0.000	0.000
155	A	157	TYR	0	-0.053	-0.050	21.800	0.014	0.014	0.000	0.000	0.000	0.000
156	A	158	LYS	1	0.836	0.907	25.394	0.099	0.099	0.000	0.000	0.000	0.000
157	A	159	LEU	0	0.012	0.006	20.898	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	160	SER	0	0.025	0.014	25.285	0.009	0.009	0.000	0.000	0.000	0.000
159	A	161	GLY	0	0.001	0.017	25.617	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ALA)