FMO DATABASE

FMODB ID: 4JR2N

Calculation Name: 2QGX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QGX

Chain ID: A

ChEMBL ID:

UniProt ID: Q7Z7E8

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	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	158
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1560409.071138
FMO2-HF: Nuclear repulsion	1498896.098371
FMO2-HF: Total energy	-61512.972767
FMO2-MP2: Total energy	-61693.802342

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:SER)

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

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.
-14.956	-8.402	3.976	-4.574	-5.958	0.027

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.101 / q_NPA : 0.055

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	GLN	0	0.026	0.013	2.917	-4.288	-1.138	0.487	-1.615	-2.022	0.010
4	A	5	ALA	0	0.026	0.020	2.236	-7.836	-6.221	3.462	-2.195	-2.884	0.018
5	A	6	THR	0	0.029	0.001	3.529	-1.492	-0.574	0.008	-0.381	-0.545	0.001
6	A	7	ASP	-1	-0.924	-0.961	5.692	0.397	0.397	0.000	0.000	0.000	0.000
7	A	8	ARG	1	0.802	0.888	7.065	-0.067	-0.067	0.000	0.000	0.000	0.000
8	A	9	LEU	0	-0.006	-0.002	6.352	-0.042	-0.042	0.000	0.000	0.000	0.000
9	A	10	MET	0	0.006	0.001	9.311	0.023	0.023	0.000	0.000	0.000	0.000
10	A	11	LYS	1	0.807	0.895	11.486	0.079	0.079	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.694	-0.832	12.341	-0.178	-0.178	0.000	0.000	0.000	0.000
12	A	13	LEU	0	0.026	0.016	13.652	0.026	0.026	0.000	0.000	0.000	0.000
13	A	14	ARG	1	0.898	0.952	15.528	0.176	0.176	0.000	0.000	0.000	0.000
14	A	15	ASP	-1	-0.797	-0.872	16.362	-0.065	-0.065	0.000	0.000	0.000	0.000
15	A	16	ILE	0	0.015	0.000	16.695	0.015	0.015	0.000	0.000	0.000	0.000
16	A	17	TYR	0	-0.035	-0.008	19.068	0.015	0.015	0.000	0.000	0.000	0.000
17	A	18	ARG	1	0.815	0.880	20.612	0.122	0.122	0.000	0.000	0.000	0.000
18	A	19	SER	0	-0.005	-0.012	22.918	0.018	0.018	0.000	0.000	0.000	0.000
19	A	20	GLN	0	0.057	0.007	24.603	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	21	SER	0	-0.009	-0.013	25.025	0.005	0.005	0.000	0.000	0.000	0.000
21	A	22	PHE	0	-0.003	0.009	22.432	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.867	0.931	25.727	0.103	0.103	0.000	0.000	0.000	0.000
23	A	24	GLY	0	0.013	0.026	28.614	0.005	0.005	0.000	0.000	0.000	0.000
24	A	25	GLY	0	0.008	0.008	28.896	0.004	0.004	0.000	0.000	0.000	0.000
25	A	26	ASN	0	0.014	-0.002	28.016	0.004	0.004	0.000	0.000	0.000	0.000
26	A	27	TYR	0	-0.114	-0.094	21.160	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	28	ALA	0	0.017	0.026	24.043	0.006	0.006	0.000	0.000	0.000	0.000
28	A	29	VAL	0	0.015	-0.013	17.457	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.827	-0.910	19.514	-0.210	-0.210	0.000	0.000	0.000	0.000
30	A	31	LEU	0	-0.018	-0.001	13.263	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	32	VAL	0	-0.015	-0.003	16.304	0.032	0.032	0.000	0.000	0.000	0.000
32	A	33	ASN	0	-0.028	-0.034	15.707	-0.022	-0.022	0.000	0.000	0.000	0.000
33	A	34	ASP	-1	-0.877	-0.926	15.306	-0.384	-0.384	0.000	0.000	0.000	0.000
34	A	35	SER	0	-0.028	-0.009	11.407	-0.157	-0.157	0.000	0.000	0.000	0.000
35	A	36	LEU	0	0.010	0.006	7.206	0.009	0.009	0.000	0.000	0.000	0.000
36	A	37	TYR	0	0.020	-0.010	3.509	-1.272	-0.471	0.020	-0.379	-0.442	-0.002
37	A	38	ASP	-1	-0.856	-0.923	9.486	-0.384	-0.384	0.000	0.000	0.000	0.000
38	A	39	TRP	0	0.002	0.009	11.519	0.098	0.098	0.000	0.000	0.000	0.000
39	A	40	ASN	0	-0.004	-0.002	15.915	0.019	0.019	0.000	0.000	0.000	0.000
40	A	41	VAL	0	0.001	-0.005	18.551	0.000	0.000	0.000	0.000	0.000	0.000
41	A	42	LYS	1	0.832	0.934	21.338	0.191	0.191	0.000	0.000	0.000	0.000
42	A	43	LEU	0	0.026	-0.007	24.784	0.005	0.005	0.000	0.000	0.000	0.000
43	A	44	LEU	0	0.004	-0.010	27.170	0.007	0.007	0.000	0.000	0.000	0.000
44	A	45	LYS	1	0.854	0.934	29.817	0.103	0.103	0.000	0.000	0.000	0.000
45	A	46	VAL	0	-0.024	-0.009	30.342	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	47	ASP	-1	-0.852	-0.934	31.200	-0.081	-0.081	0.000	0.000	0.000	0.000
47	A	48	GLN	0	-0.020	-0.022	33.712	0.001	0.001	0.000	0.000	0.000	0.000
48	A	49	ASP	-1	-0.910	-0.944	37.205	-0.059	-0.059	0.000	0.000	0.000	0.000
49	A	50	SER	0	-0.018	-0.014	36.599	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	51	ALA	0	0.000	-0.009	38.861	0.000	0.000	0.000	0.000	0.000	0.000
51	A	52	LEU	0	0.028	0.017	31.619	0.000	0.000	0.000	0.000	0.000	0.000
52	A	53	HIS	0	-0.005	0.013	36.308	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	54	ASN	0	0.027	0.002	37.185	0.002	0.002	0.000	0.000	0.000	0.000
54	A	55	ASP	-1	-0.787	-0.857	37.386	-0.072	-0.072	0.000	0.000	0.000	0.000
55	A	56	LEU	0	0.014	-0.004	32.612	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	57	GLN	0	-0.034	-0.013	36.759	0.000	0.000	0.000	0.000	0.000	0.000
57	A	58	ILE	0	-0.020	-0.006	39.958	0.000	0.000	0.000	0.000	0.000	0.000
58	A	59	LEU	0	-0.026	-0.006	34.524	0.001	0.001	0.000	0.000	0.000	0.000
59	A	60	LYS	1	0.821	0.899	36.683	0.086	0.086	0.000	0.000	0.000	0.000
60	A	61	GLU	-1	-0.889	-0.935	38.602	-0.062	-0.062	0.000	0.000	0.000	0.000
61	A	62	LYS	1	0.794	0.904	40.829	0.067	0.067	0.000	0.000	0.000	0.000
62	A	63	GLU	-1	-0.828	-0.918	35.998	-0.097	-0.097	0.000	0.000	0.000	0.000
63	A	64	GLY	0	0.011	0.022	35.740	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	65	ALA	0	-0.032	-0.021	32.810	0.000	0.000	0.000	0.000	0.000	0.000
65	A	66	ASP	-1	-0.795	-0.882	34.143	-0.094	-0.094	0.000	0.000	0.000	0.000
66	A	67	PHE	0	0.037	0.006	28.136	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	68	ILE	0	-0.006	0.005	26.651	0.000	0.000	0.000	0.000	0.000	0.000
68	A	69	LEU	0	-0.034	-0.006	23.776	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	70	LEU	0	0.033	0.010	21.271	0.002	0.002	0.000	0.000	0.000	0.000
70	A	71	ASN	0	-0.028	-0.023	17.192	0.014	0.014	0.000	0.000	0.000	0.000
71	A	72	PHE	0	0.017	0.007	14.506	0.025	0.025	0.000	0.000	0.000	0.000
72	A	73	SER	0	-0.028	-0.014	12.231	-0.067	-0.067	0.000	0.000	0.000	0.000
73	A	74	PHE	0	0.020	-0.012	8.417	0.059	0.059	0.000	0.000	0.000	0.000
74	A	75	LYS	1	0.807	0.876	7.250	0.343	0.343	0.000	0.000	0.000	0.000
75	A	76	ASP	-1	-0.874	-0.919	7.645	-0.545	-0.545	0.000	0.000	0.000	0.000
76	A	77	ASN	0	-0.030	-0.027	6.822	0.048	0.048	0.000	0.000	0.000	0.000
77	A	78	PHE	0	0.054	0.056	7.194	0.030	0.030	0.000	0.000	0.000	0.000
78	A	79	PRO	0	-0.019	-0.035	5.247	-0.664	-0.664	0.000	0.000	0.000	0.000
79	A	80	PHE	0	-0.002	0.019	4.155	0.279	0.349	-0.001	-0.004	-0.065	0.000
80	A	81	ASP	-1	-0.771	-0.865	9.246	-0.237	-0.237	0.000	0.000	0.000	0.000
81	A	82	PRO	0	-0.036	-0.013	11.045	-0.066	-0.066	0.000	0.000	0.000	0.000
82	A	83	PRO	0	-0.012	-0.008	12.241	-0.037	-0.037	0.000	0.000	0.000	0.000
83	A	84	PHE	0	0.010	0.017	13.196	0.079	0.079	0.000	0.000	0.000	0.000
84	A	85	VAL	0	-0.016	-0.014	15.514	-0.020	-0.020	0.000	0.000	0.000	0.000
85	A	86	ARG	1	0.838	0.921	18.373	0.268	0.268	0.000	0.000	0.000	0.000
86	A	87	VAL	0	0.017	0.010	21.717	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	88	VAL	0	-0.070	-0.042	22.633	0.000	0.000	0.000	0.000	0.000	0.000
88	A	89	SER	0	-0.040	-0.014	25.543	0.014	0.014	0.000	0.000	0.000	0.000
89	A	90	PRO	0	0.097	0.040	28.330	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	91	VAL	0	-0.023	-0.002	30.356	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	92	LEU	0	-0.008	-0.001	29.594	0.005	0.005	0.000	0.000	0.000	0.000
92	A	93	SER	0	0.003	0.002	33.043	0.001	0.001	0.000	0.000	0.000	0.000
93	A	94	GLY	0	0.054	0.032	34.093	0.003	0.003	0.000	0.000	0.000	0.000
94	A	95	GLY	0	-0.026	-0.021	31.351	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	96	TYR	0	0.009	-0.010	28.362	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	97	VAL	0	-0.021	0.003	27.064	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	98	LEU	0	0.011	0.016	25.819	0.011	0.011	0.000	0.000	0.000	0.000
98	A	99	GLY	0	0.012	-0.005	28.783	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	100	GLY	0	-0.001	-0.013	27.329	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	101	GLY	0	0.037	0.019	25.796	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	102	ALA	0	0.005	0.014	22.901	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	103	ILE	0	0.019	0.011	22.735	0.015	0.015	0.000	0.000	0.000	0.000
103	A	104	CYS	0	-0.008	0.002	23.449	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	105	MET	0	-0.027	-0.005	21.612	0.015	0.015	0.000	0.000	0.000	0.000
105	A	106	GLU	-1	-0.846	-0.937	22.932	-0.105	-0.105	0.000	0.000	0.000	0.000
106	A	107	LEU	0	-0.006	0.011	18.819	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	108	LEU	0	-0.004	0.000	17.894	-0.026	-0.026	0.000	0.000	0.000	0.000
108	A	109	THR	0	0.043	0.022	18.793	-0.012	-0.012	0.000	0.000	0.000	0.000
109	A	110	LYS	1	0.842	0.888	13.930	0.289	0.289	0.000	0.000	0.000	0.000
110	A	111	GLN	0	-0.039	-0.018	18.002	0.010	0.010	0.000	0.000	0.000	0.000
111	A	112	GLY	0	0.025	0.025	20.540	0.015	0.015	0.000	0.000	0.000	0.000
112	A	113	TRP	0	-0.031	-0.017	11.812	0.029	0.029	0.000	0.000	0.000	0.000
113	A	114	SER	0	0.041	0.009	15.454	0.023	0.023	0.000	0.000	0.000	0.000
114	A	115	SER	0	-0.007	-0.017	10.540	0.007	0.007	0.000	0.000	0.000	0.000
115	A	116	ALA	0	-0.021	-0.004	12.404	0.017	0.017	0.000	0.000	0.000	0.000
116	A	117	TYR	0	-0.031	-0.001	15.113	0.022	0.022	0.000	0.000	0.000	0.000
117	A	118	SER	0	-0.002	0.006	14.643	-0.024	-0.024	0.000	0.000	0.000	0.000
118	A	119	ILE	0	-0.012	-0.013	12.806	0.002	0.002	0.000	0.000	0.000	0.000
119	A	120	GLU	-1	-0.711	-0.793	16.503	-0.131	-0.131	0.000	0.000	0.000	0.000
120	A	121	SER	0	-0.054	-0.030	18.769	0.010	0.010	0.000	0.000	0.000	0.000
121	A	122	VAL	0	0.047	0.019	16.900	0.010	0.010	0.000	0.000	0.000	0.000
122	A	123	ILE	0	0.002	0.009	18.574	0.006	0.006	0.000	0.000	0.000	0.000
123	A	124	MET	0	-0.001	0.001	21.589	0.016	0.016	0.000	0.000	0.000	0.000
124	A	125	GLN	0	0.007	0.001	21.931	0.016	0.016	0.000	0.000	0.000	0.000
125	A	126	ILE	0	0.019	0.022	20.548	0.009	0.009	0.000	0.000	0.000	0.000
126	A	127	SER	0	0.007	-0.006	24.766	0.008	0.008	0.000	0.000	0.000	0.000
127	A	128	ALA	0	0.010	0.010	27.643	0.009	0.009	0.000	0.000	0.000	0.000
128	A	129	THR	0	-0.025	-0.029	26.599	0.010	0.010	0.000	0.000	0.000	0.000
129	A	130	LEU	0	-0.009	-0.008	27.448	0.008	0.008	0.000	0.000	0.000	0.000
130	A	131	VAL	0	0.042	0.032	30.433	0.007	0.007	0.000	0.000	0.000	0.000
131	A	132	LYS	1	0.888	0.960	29.464	0.094	0.094	0.000	0.000	0.000	0.000
132	A	133	GLY	0	0.009	0.002	32.577	0.006	0.006	0.000	0.000	0.000	0.000
133	A	134	LYS	1	0.800	0.895	34.052	0.068	0.068	0.000	0.000	0.000	0.000
134	A	135	ALA	0	0.025	0.016	32.398	0.002	0.002	0.000	0.000	0.000	0.000
135	A	136	ARG	1	0.808	0.872	34.549	0.071	0.071	0.000	0.000	0.000	0.000
136	A	137	VAL	0	0.021	0.004	34.534	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	138	GLN	0	-0.002	0.003	35.684	0.005	0.005	0.000	0.000	0.000	0.000
138	A	139	PHE	0	0.009	-0.026	37.461	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	140	GLY	0	0.008	0.024	39.584	0.002	0.002	0.000	0.000	0.000	0.000
140	A	141	ALA	0	-0.069	-0.028	35.850	0.001	0.001	0.000	0.000	0.000	0.000
141	A	142	ASN	0	0.049	0.017	35.381	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	143	LYS	1	0.884	0.900	30.368	0.105	0.105	0.000	0.000	0.000	0.000
143	A	144	SER	0	0.005	0.020	30.141	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	145	GLN	0	0.003	0.017	30.448	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	146	TYR	0	-0.009	0.001	26.956	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	147	SER	0	0.036	0.011	25.267	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	148	LEU	0	0.030	0.020	17.754	0.008	0.008	0.000	0.000	0.000	0.000
148	A	149	THR	0	0.041	0.013	22.074	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	150	ARG	1	0.866	0.936	23.964	0.111	0.111	0.000	0.000	0.000	0.000
150	A	151	ALA	0	0.005	0.005	22.236	0.006	0.006	0.000	0.000	0.000	0.000
151	A	152	GLN	0	0.035	0.013	16.675	0.022	0.022	0.000	0.000	0.000	0.000
152	A	153	GLN	0	0.022	0.009	21.683	0.014	0.014	0.000	0.000	0.000	0.000
153	A	154	SER	0	-0.021	0.007	24.889	0.010	0.010	0.000	0.000	0.000	0.000
154	A	155	TYR	0	-0.013	-0.025	18.587	0.006	0.006	0.000	0.000	0.000	0.000
155	A	156	LYS	1	0.922	0.960	22.183	0.105	0.105	0.000	0.000	0.000	0.000
156	A	157	SER	0	-0.045	-0.032	23.249	0.011	0.011	0.000	0.000	0.000	0.000
157	A	158	LEU	0	-0.059	-0.007	23.920	0.007	0.007	0.000	0.000	0.000	0.000
158	A	159	VAL	0	-0.063	-0.032	20.850	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:2:SER)