FMO DATABASE

FMODB ID: QY91Y

Calculation Name: 4EJR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4EJR

Chain ID: A

ChEMBL ID:

UniProt ID: Q3HNQ2

Base Structure: X-ray

Registration Date: 2023-09-20

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	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	163
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1527893.479369
FMO2-HF: Nuclear repulsion	1465616.85964
FMO2-HF: Total energy	-62276.619729
FMO2-MP2: Total energy	-62459.190038

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:67:THR)

Summations of interaction energy for fragment #1(A:67:THR)

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.
-15.398	-8.5	5.019	-4.787	-7.128	0

Interaction energy analysis for fragmet #1(A:67:THR)

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 : 0.004

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	69	ARG	1	0.865	0.925	2.467	-10.204	-6.142	2.298	-2.594	-3.766	0.020
4	A	70	THR	0	-0.008	-0.004	2.245	-8.095	-5.711	2.720	-2.117	-2.986	-0.020
5	A	71	ASN	0	-0.038	-0.012	3.606	1.188	1.640	0.001	-0.076	-0.376	0.000
6	A	72	PHE	0	-0.007	0.007	6.197	0.573	0.573	0.000	0.000	0.000	0.000
7	A	73	TYR	0	-0.007	-0.013	5.403	0.118	0.118	0.000	0.000	0.000	0.000
8	A	74	TYR	0	-0.009	-0.004	11.443	0.107	0.107	0.000	0.000	0.000	0.000
9	A	75	ASN	0	-0.016	-0.015	15.102	0.049	0.049	0.000	0.000	0.000	0.000
10	A	76	ASP	-1	-0.816	-0.899	16.944	-0.024	-0.024	0.000	0.000	0.000	0.000
11	A	77	VAL	0	-0.064	-0.033	20.617	-0.032	-0.032	0.000	0.000	0.000	0.000
12	A	78	PHE	0	0.017	0.018	23.444	0.017	0.017	0.000	0.000	0.000	0.000
13	A	79	THR	0	-0.023	-0.017	26.732	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	80	TRP	0	0.022	0.017	29.339	0.005	0.005	0.000	0.000	0.000	0.000
15	A	81	SER	0	-0.034	-0.046	31.720	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	82	VAL	0	-0.025	-0.025	35.314	0.002	0.002	0.000	0.000	0.000	0.000
17	A	83	ALA	0	-0.014	0.006	38.253	0.003	0.003	0.000	0.000	0.000	0.000
18	A	84	ASP	-1	-0.837	-0.886	35.112	-0.045	-0.045	0.000	0.000	0.000	0.000
19	A	85	ALA	0	0.045	0.034	37.426	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	86	PRO	0	-0.038	-0.038	37.328	0.001	0.001	0.000	0.000	0.000	0.000
21	A	87	GLY	0	0.024	0.013	36.524	0.003	0.003	0.000	0.000	0.000	0.000
22	A	88	SER	0	-0.070	-0.039	35.548	0.005	0.005	0.000	0.000	0.000	0.000
23	A	89	ILE	0	-0.012	-0.010	30.190	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	90	LEU	0	-0.036	-0.012	29.528	0.000	0.000	0.000	0.000	0.000	0.000
25	A	91	TYR	0	-0.047	-0.037	21.457	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	92	THR	0	-0.042	-0.036	25.785	0.005	0.005	0.000	0.000	0.000	0.000
27	A	93	VAL	0	0.027	0.027	20.579	0.002	0.002	0.000	0.000	0.000	0.000
28	A	94	GLN	0	0.038	0.024	23.242	0.006	0.006	0.000	0.000	0.000	0.000
29	A	95	HIS	0	-0.023	-0.036	15.736	-0.011	-0.011	0.000	0.000	0.000	0.000
30	A	96	SER	0	0.051	0.015	18.032	0.018	0.018	0.000	0.000	0.000	0.000
31	A	97	PRO	0	0.005	0.005	14.103	0.004	0.004	0.000	0.000	0.000	0.000
32	A	98	GLN	0	0.004	-0.001	14.435	0.015	0.015	0.000	0.000	0.000	0.000
33	A	99	ASN	0	-0.019	-0.002	16.095	-0.041	-0.041	0.000	0.000	0.000	0.000
34	A	100	ASN	0	0.065	0.025	9.722	0.117	0.117	0.000	0.000	0.000	0.000
35	A	101	PRO	0	0.051	0.040	10.898	0.074	0.074	0.000	0.000	0.000	0.000
36	A	102	PHE	0	-0.013	-0.010	7.275	-0.015	-0.015	0.000	0.000	0.000	0.000
37	A	103	THR	0	0.003	-0.027	9.337	0.125	0.125	0.000	0.000	0.000	0.000
38	A	104	ALA	0	0.016	0.020	10.871	-0.030	-0.030	0.000	0.000	0.000	0.000
39	A	105	VAL	0	0.017	0.016	11.328	-0.013	-0.013	0.000	0.000	0.000	0.000
40	A	106	LEU	0	-0.012	-0.009	7.436	0.013	0.013	0.000	0.000	0.000	0.000
41	A	107	SER	0	-0.027	-0.011	12.057	-0.045	-0.045	0.000	0.000	0.000	0.000
42	A	108	GLN	0	-0.031	-0.017	15.045	-0.040	-0.040	0.000	0.000	0.000	0.000
43	A	109	MET	0	-0.059	-0.028	13.686	-0.022	-0.022	0.000	0.000	0.000	0.000
44	A	110	TYR	0	0.004	0.002	11.986	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	111	ALA	0	-0.022	0.002	17.189	-0.026	-0.026	0.000	0.000	0.000	0.000
46	A	112	GLY	0	0.035	0.015	18.610	-0.035	-0.035	0.000	0.000	0.000	0.000
47	A	113	TRP	0	-0.060	-0.037	15.062	0.073	0.073	0.000	0.000	0.000	0.000
48	A	114	ALA	0	0.026	0.012	15.160	-0.076	-0.076	0.000	0.000	0.000	0.000
49	A	115	GLY	0	0.064	0.045	14.469	0.090	0.090	0.000	0.000	0.000	0.000
50	A	116	GLY	0	-0.025	-0.028	14.509	-0.034	-0.034	0.000	0.000	0.000	0.000
51	A	117	MET	0	-0.030	-0.012	12.016	0.085	0.085	0.000	0.000	0.000	0.000
52	A	118	GLN	0	-0.024	-0.004	12.134	-0.139	-0.139	0.000	0.000	0.000	0.000
53	A	119	PHE	0	0.046	0.005	14.055	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	120	ARG	1	0.832	0.893	12.345	0.592	0.592	0.000	0.000	0.000	0.000
55	A	121	PHE	0	0.030	0.004	16.927	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	122	ILE	0	0.029	0.015	17.313	-0.011	-0.011	0.000	0.000	0.000	0.000
57	A	123	VAL	0	0.023	0.010	21.351	0.014	0.014	0.000	0.000	0.000	0.000
58	A	124	ALA	0	-0.003	0.005	25.181	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	125	GLY	0	0.059	0.020	26.614	0.011	0.011	0.000	0.000	0.000	0.000
60	A	126	SER	0	-0.046	-0.039	28.620	0.005	0.005	0.000	0.000	0.000	0.000
61	A	127	GLY	0	0.052	0.027	28.918	0.003	0.003	0.000	0.000	0.000	0.000
62	A	128	VAL	0	-0.063	-0.028	30.229	0.007	0.007	0.000	0.000	0.000	0.000
63	A	129	PHE	0	-0.003	0.001	32.519	0.007	0.007	0.000	0.000	0.000	0.000
64	A	130	GLY	0	0.004	0.009	33.452	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	131	GLY	0	0.055	0.015	34.445	0.001	0.001	0.000	0.000	0.000	0.000
66	A	132	ARG	1	0.811	0.896	31.151	0.057	0.057	0.000	0.000	0.000	0.000
67	A	133	LEU	0	0.059	0.051	27.399	0.008	0.008	0.000	0.000	0.000	0.000
68	A	134	VAL	0	-0.012	0.000	28.757	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	135	ALA	0	-0.001	0.008	24.049	0.005	0.005	0.000	0.000	0.000	0.000
70	A	136	ALA	0	0.023	-0.006	26.094	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	137	VAL	0	-0.002	-0.001	22.321	0.006	0.006	0.000	0.000	0.000	0.000
72	A	138	ILE	0	-0.005	-0.001	25.330	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	139	PRO	0	0.008	-0.009	27.119	0.011	0.011	0.000	0.000	0.000	0.000
74	A	140	PRO	0	-0.011	-0.013	26.712	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	141	GLY	0	0.000	0.003	29.049	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	142	ILE	0	-0.028	0.009	31.768	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	143	GLU	-1	-0.909	-0.953	32.047	0.041	0.041	0.000	0.000	0.000	0.000
78	A	144	ILE	0	-0.040	-0.028	31.489	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	145	GLY	0	0.025	0.009	34.232	0.000	0.000	0.000	0.000	0.000	0.000
80	A	146	PRO	0	0.037	0.005	36.045	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	147	GLY	0	-0.014	-0.005	37.927	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	148	LEU	0	-0.073	-0.023	35.668	0.000	0.000	0.000	0.000	0.000	0.000
83	A	149	GLU	-1	-0.757	-0.841	35.810	-0.021	-0.021	0.000	0.000	0.000	0.000
84	A	150	VAL	0	0.038	-0.003	31.007	0.005	0.005	0.000	0.000	0.000	0.000
85	A	151	ARG	1	0.825	0.894	31.591	0.027	0.027	0.000	0.000	0.000	0.000
86	A	152	GLN	0	-0.031	-0.008	32.558	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	153	PHE	0	-0.026	-0.020	28.953	0.007	0.007	0.000	0.000	0.000	0.000
88	A	154	PRO	0	0.000	0.004	25.114	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	155	HIS	0	-0.025	-0.014	26.044	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	156	VAL	0	-0.012	-0.002	22.547	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	157	VAL	0	-0.009	-0.009	25.772	0.004	0.004	0.000	0.000	0.000	0.000
92	A	158	ILE	0	0.021	0.000	23.886	-0.012	-0.012	0.000	0.000	0.000	0.000
93	A	159	ASP	-1	-0.819	-0.917	26.919	-0.082	-0.082	0.000	0.000	0.000	0.000
94	A	160	ALA	0	0.031	0.018	28.122	-0.010	-0.010	0.000	0.000	0.000	0.000
95	A	161	ARG	1	0.802	0.905	29.788	0.086	0.086	0.000	0.000	0.000	0.000
96	A	162	SER	0	-0.086	-0.036	24.701	0.000	0.000	0.000	0.000	0.000	0.000
97	A	163	LEU	0	0.020	0.007	25.264	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	164	GLU	-1	-0.960	-0.975	20.546	-0.303	-0.303	0.000	0.000	0.000	0.000
99	A	165	PRO	0	-0.006	-0.006	17.169	0.019	0.019	0.000	0.000	0.000	0.000
100	A	166	VAL	0	-0.003	0.016	19.823	0.007	0.007	0.000	0.000	0.000	0.000
101	A	167	THR	0	-0.030	-0.027	14.989	-0.020	-0.020	0.000	0.000	0.000	0.000
102	A	168	ILE	0	-0.006	0.009	18.271	0.014	0.014	0.000	0.000	0.000	0.000
103	A	169	THR	0	-0.018	-0.017	16.029	0.000	0.000	0.000	0.000	0.000	0.000
104	A	170	MET	0	-0.004	0.028	17.410	-0.009	-0.009	0.000	0.000	0.000	0.000
105	A	171	PRO	0	0.016	0.009	17.506	0.038	0.038	0.000	0.000	0.000	0.000
106	A	172	ASP	-1	-0.754	-0.857	18.026	0.229	0.229	0.000	0.000	0.000	0.000
107	A	173	LEU	0	-0.007	-0.014	19.745	-0.013	-0.013	0.000	0.000	0.000	0.000
108	A	174	ARG	1	0.871	0.936	22.607	-0.124	-0.124	0.000	0.000	0.000	0.000
109	A	175	PRO	0	0.027	0.015	21.151	0.013	0.013	0.000	0.000	0.000	0.000
110	A	176	ASN	0	-0.039	-0.022	22.088	0.017	0.017	0.000	0.000	0.000	0.000
111	A	177	MET	0	-0.008	0.004	23.517	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	178	TYR	0	-0.076	-0.049	17.168	-0.018	-0.018	0.000	0.000	0.000	0.000
113	A	179	HIS	1	0.868	0.909	19.708	-0.253	-0.253	0.000	0.000	0.000	0.000
114	A	180	PRO	0	0.037	0.029	20.262	0.038	0.038	0.000	0.000	0.000	0.000
115	A	181	THR	0	-0.063	-0.051	17.094	-0.012	-0.012	0.000	0.000	0.000	0.000
116	A	182	GLY	0	-0.040	-0.016	19.943	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	183	ASP	-1	-0.915	-0.973	23.325	0.110	0.110	0.000	0.000	0.000	0.000
118	A	184	PRO	0	0.026	0.022	23.387	0.006	0.006	0.000	0.000	0.000	0.000
119	A	185	GLY	0	0.006	0.015	24.759	0.008	0.008	0.000	0.000	0.000	0.000
120	A	186	LEU	0	-0.048	-0.027	27.294	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	187	VAL	0	-0.017	-0.023	22.130	0.009	0.009	0.000	0.000	0.000	0.000
122	A	188	PRO	0	0.002	0.007	21.990	-0.012	-0.012	0.000	0.000	0.000	0.000
123	A	189	THR	0	0.022	0.009	23.547	0.012	0.012	0.000	0.000	0.000	0.000
124	A	190	LEU	0	-0.002	0.010	20.380	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	191	VAL	0	-0.024	-0.009	23.993	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	192	LEU	0	0.004	0.013	23.722	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	193	SER	0	0.047	0.019	27.782	0.001	0.001	0.000	0.000	0.000	0.000
128	A	194	VAL	0	-0.032	-0.005	31.452	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	195	TYR	0	0.001	0.009	33.265	0.005	0.005	0.000	0.000	0.000	0.000
130	A	196	ASN	0	-0.049	-0.038	34.681	0.000	0.000	0.000	0.000	0.000	0.000
131	A	197	ASN	0	0.033	-0.011	35.385	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	198	LEU	0	0.012	0.027	32.916	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	199	ILE	0	-0.006	-0.009	35.910	0.005	0.005	0.000	0.000	0.000	0.000
134	A	200	ASN	0	0.028	0.004	37.278	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	201	PRO	0	-0.050	-0.008	37.774	0.005	0.005	0.000	0.000	0.000	0.000
136	A	202	PHE	0	0.013	-0.014	39.319	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	203	GLY	0	0.010	0.003	42.741	0.001	0.001	0.000	0.000	0.000	0.000
138	A	204	GLY	0	0.054	0.077	40.401	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	205	SER	0	-0.055	-0.032	40.372	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	206	THR	0	0.005	-0.024	34.424	0.003	0.003	0.000	0.000	0.000	0.000
141	A	207	ASN	0	0.027	0.001	37.611	0.000	0.000	0.000	0.000	0.000	0.000
142	A	208	ALA	0	0.008	0.000	33.956	0.004	0.004	0.000	0.000	0.000	0.000
143	A	209	ILE	0	-0.007	0.015	29.552	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	210	GLN	0	-0.003	-0.005	26.294	0.007	0.007	0.000	0.000	0.000	0.000
145	A	211	VAL	0	-0.003	0.002	23.263	-0.012	-0.012	0.000	0.000	0.000	0.000
146	A	212	THR	0	0.036	0.018	19.410	0.012	0.012	0.000	0.000	0.000	0.000
147	A	213	VAL	0	-0.012	0.003	18.358	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	214	GLU	-1	-0.822	-0.883	13.642	-0.519	-0.519	0.000	0.000	0.000	0.000
149	A	215	THR	0	0.009	-0.015	13.250	0.016	0.016	0.000	0.000	0.000	0.000
150	A	216	ARG	1	0.771	0.866	7.161	0.028	0.028	0.000	0.000	0.000	0.000
151	A	217	PRO	0	-0.023	0.009	7.048	-0.050	-0.050	0.000	0.000	0.000	0.000
152	A	218	SER	0	-0.003	-0.007	8.868	-0.094	-0.094	0.000	0.000	0.000	0.000
153	A	219	ASP	-1	-0.824	-0.902	8.448	0.239	0.239	0.000	0.000	0.000	0.000
154	A	220	ASP	-1	-0.834	-0.912	9.947	0.413	0.413	0.000	0.000	0.000	0.000
155	A	221	PHE	0	-0.085	-0.021	9.731	0.035	0.035	0.000	0.000	0.000	0.000
156	A	222	GLU	-1	-0.831	-0.901	10.316	0.746	0.746	0.000	0.000	0.000	0.000
157	A	223	PHE	0	-0.048	-0.025	10.330	-0.087	-0.087	0.000	0.000	0.000	0.000
158	A	224	VAL	0	0.013	0.006	13.653	0.012	0.012	0.000	0.000	0.000	0.000
159	A	225	MET	0	0.008	-0.008	16.586	-0.030	-0.030	0.000	0.000	0.000	0.000
160	A	226	ILE	0	0.019	0.027	15.472	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	227	ARG	1	0.931	0.979	18.900	-0.245	-0.245	0.000	0.000	0.000	0.000
162	A	228	ALA	0	0.010	0.008	21.038	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	229	PRO	0	-0.001	0.002	22.488	-0.014	-0.014	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:67:THR)