FMO DATABASE

FMODB ID: 227GR

Calculation Name: 4JQF-A-Xray319

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4JQF

Chain ID: A

ChEMBL ID:

UniProt ID: Q9H668

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	169
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1678946.511912
FMO2-HF: Nuclear repulsion	1610824.541119
FMO2-HF: Total energy	-68121.970793
FMO2-MP2: Total energy	-68319.316545

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:190:ALA )

Summations of interaction energy for fragment #1(A:190: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.
-2.591	0.372	0.298	-1.213	-2.045	0

Interaction energy analysis for fragmet #1(A:190:ALA )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.032 / q_NPA : 0.002

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	192	ALA	0	0.020	0.001	3.791	-2.616	-1.049	-0.008	-0.717	-0.841	0.001
4	A	193	LEU	0	-0.012	-0.023	2.800	-1.065	-0.129	0.304	-0.334	-0.905	-0.001
5	A	194	SER	0	-0.016	0.002	3.657	0.543	1.003	0.002	-0.162	-0.299	0.000
6	A	195	ASN	0	-0.039	-0.015	5.938	0.361	0.361	0.000	0.000	0.000	0.000
7	A	196	PRO	0	0.043	0.028	8.003	0.213	0.213	0.000	0.000	0.000	0.000
8	A	197	GLY	0	0.011	0.005	9.823	0.095	0.095	0.000	0.000	0.000	0.000
9	A	198	ALA	0	-0.078	-0.037	11.123	0.040	0.040	0.000	0.000	0.000	0.000
10	A	199	LEU	0	-0.057	-0.016	8.263	0.070	0.070	0.000	0.000	0.000	0.000
11	A	200	ASP	-1	-0.802	-0.869	12.603	0.123	0.123	0.000	0.000	0.000	0.000
12	A	201	LEU	0	0.058	0.010	14.589	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	202	PRO	0	-0.003	0.004	15.860	-0.018	-0.018	0.000	0.000	0.000	0.000
14	A	203	SER	0	0.004	-0.026	11.264	0.006	0.006	0.000	0.000	0.000	0.000
15	A	204	LEU	0	-0.038	-0.006	11.189	-0.016	-0.016	0.000	0.000	0.000	0.000
16	A	205	THR	0	-0.014	-0.019	12.199	-0.057	-0.057	0.000	0.000	0.000	0.000
17	A	206	SER	0	-0.021	-0.005	11.623	-0.040	-0.040	0.000	0.000	0.000	0.000
18	A	207	LEU	0	0.036	0.028	5.545	-0.037	-0.037	0.000	0.000	0.000	0.000
19	A	208	LEU	0	-0.005	-0.008	9.466	-0.091	-0.091	0.000	0.000	0.000	0.000
20	A	209	SER	0	-0.056	-0.040	11.971	-0.013	-0.013	0.000	0.000	0.000	0.000
21	A	210	GLU	-1	-0.912	-0.963	9.083	-0.071	-0.071	0.000	0.000	0.000	0.000
22	A	211	LYS	1	0.853	0.925	5.928	0.780	0.780	0.000	0.000	0.000	0.000
23	A	212	ALA	0	0.010	0.007	10.544	0.011	0.011	0.000	0.000	0.000	0.000
24	A	213	LYS	1	0.962	0.982	13.283	0.086	0.086	0.000	0.000	0.000	0.000
25	A	214	GLU	-1	-0.861	-0.929	8.669	-0.506	-0.506	0.000	0.000	0.000	0.000
26	A	215	PHE	0	0.053	0.032	13.124	0.017	0.017	0.000	0.000	0.000	0.000
27	A	216	LEU	0	-0.018	-0.018	15.235	0.023	0.023	0.000	0.000	0.000	0.000
28	A	217	MET	0	-0.073	-0.038	16.196	0.023	0.023	0.000	0.000	0.000	0.000
29	A	218	GLU	-1	-0.956	-0.974	12.568	-0.307	-0.307	0.000	0.000	0.000	0.000
30	A	219	ASN	0	-0.090	-0.041	17.269	0.017	0.017	0.000	0.000	0.000	0.000
31	A	220	ARG	1	0.827	0.922	20.176	0.095	0.095	0.000	0.000	0.000	0.000
32	A	221	VAL	0	0.021	0.022	21.095	0.010	0.010	0.000	0.000	0.000	0.000
33	A	222	GLN	0	-0.002	-0.008	23.467	0.008	0.008	0.000	0.000	0.000	0.000
34	A	223	SER	0	-0.023	-0.024	26.485	0.007	0.007	0.000	0.000	0.000	0.000
35	A	224	PHE	0	-0.024	-0.002	21.708	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	225	TYR	0	0.026	0.011	25.776	0.008	0.008	0.000	0.000	0.000	0.000
37	A	226	GLN	0	-0.047	-0.029	22.448	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	227	GLN	0	0.023	-0.012	22.691	-0.012	-0.012	0.000	0.000	0.000	0.000
39	A	228	GLU	-1	-0.858	-0.935	23.414	-0.101	-0.101	0.000	0.000	0.000	0.000
40	A	229	LEU	0	0.001	-0.001	18.138	-0.014	-0.014	0.000	0.000	0.000	0.000
41	A	230	GLU	-1	-0.904	-0.955	18.478	-0.117	-0.117	0.000	0.000	0.000	0.000
42	A	231	MET	0	-0.050	-0.027	20.189	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	232	VAL	0	-0.026	0.015	15.372	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	233	GLU	-1	-0.871	-0.918	14.780	-0.343	-0.343	0.000	0.000	0.000	0.000
45	A	234	SER	0	0.040	0.015	11.099	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	235	LEU	0	-0.012	-0.001	11.873	-0.046	-0.046	0.000	0.000	0.000	0.000
47	A	236	LEU	0	-0.006	-0.004	13.813	0.009	0.009	0.000	0.000	0.000	0.000
48	A	237	SER	0	-0.054	-0.059	12.904	0.026	0.026	0.000	0.000	0.000	0.000
49	A	238	LEU	0	-0.040	0.000	8.588	-0.019	-0.019	0.000	0.000	0.000	0.000
50	A	239	ALA	0	0.031	0.001	11.665	0.043	0.043	0.000	0.000	0.000	0.000
51	A	240	ASN	0	0.006	0.016	14.867	0.063	0.063	0.000	0.000	0.000	0.000
52	A	241	GLN	0	0.017	0.010	12.778	0.013	0.013	0.000	0.000	0.000	0.000
53	A	242	PRO	0	0.022	-0.011	16.474	0.023	0.023	0.000	0.000	0.000	0.000
54	A	243	VAL	0	0.011	0.005	16.543	0.009	0.009	0.000	0.000	0.000	0.000
55	A	244	ILE	0	-0.022	-0.004	17.760	0.012	0.012	0.000	0.000	0.000	0.000
56	A	245	HIS	0	-0.086	-0.049	20.479	0.016	0.016	0.000	0.000	0.000	0.000
57	A	246	SER	0	-0.088	-0.026	22.581	0.009	0.009	0.000	0.000	0.000	0.000
58	A	247	NME	0	0.005	0.004	24.925	0.001	0.001	0.000	0.000	0.000	0.000
59	A	257	ACE	0	0.018	-0.002	30.590	0.001	0.001	0.000	0.000	0.000	0.000
60	A	258	THR	0	-0.028	-0.028	29.350	0.000	0.000	0.000	0.000	0.000	0.000
61	A	259	THR	0	0.121	0.060	24.713	0.002	0.002	0.000	0.000	0.000	0.000
62	A	260	SER	0	0.004	0.004	25.207	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	261	LYS	1	0.954	0.973	26.001	0.033	0.033	0.000	0.000	0.000	0.000
64	A	262	ALA	0	0.038	0.037	23.022	0.002	0.002	0.000	0.000	0.000	0.000
65	A	263	ILE	0	0.029	0.011	20.696	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	264	HIS	0	-0.006	-0.001	21.481	0.002	0.002	0.000	0.000	0.000	0.000
67	A	265	SER	0	-0.010	-0.008	23.187	0.002	0.002	0.000	0.000	0.000	0.000
68	A	266	ILE	0	0.016	0.018	15.417	0.005	0.005	0.000	0.000	0.000	0.000
69	A	267	PHE	0	0.045	0.008	16.899	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	268	LYS	1	0.958	1.002	19.545	0.037	0.037	0.000	0.000	0.000	0.000
71	A	269	ASN	0	-0.007	-0.013	19.807	0.008	0.008	0.000	0.000	0.000	0.000
72	A	270	ALA	0	0.011	0.003	15.794	0.009	0.009	0.000	0.000	0.000	0.000
73	A	271	ILE	0	-0.005	-0.006	17.475	0.002	0.002	0.000	0.000	0.000	0.000
74	A	272	GLN	0	0.003	-0.011	19.907	0.005	0.005	0.000	0.000	0.000	0.000
75	A	273	LEU	0	0.034	0.033	15.662	0.009	0.009	0.000	0.000	0.000	0.000
76	A	274	LEU	0	-0.047	-0.025	15.425	0.009	0.009	0.000	0.000	0.000	0.000
77	A	275	GLN	0	-0.032	-0.024	19.155	0.004	0.004	0.000	0.000	0.000	0.000
78	A	276	GLU	-1	-0.973	-0.974	21.383	0.021	0.021	0.000	0.000	0.000	0.000
79	A	277	LYS	1	0.895	0.955	14.538	-0.016	-0.016	0.000	0.000	0.000	0.000
80	A	278	GLY	0	0.010	0.006	21.075	0.000	0.000	0.000	0.000	0.000	0.000
81	A	279	LEU	0	-0.011	-0.004	17.451	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	280	VAL	0	-0.019	-0.002	20.954	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	281	PHE	0	-0.071	-0.032	23.667	0.009	0.009	0.000	0.000	0.000	0.000
84	A	282	GLN	0	-0.008	-0.014	27.150	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	283	LYS	1	0.868	0.930	29.898	0.039	0.039	0.000	0.000	0.000	0.000
86	A	284	ASP	-1	-0.937	-0.954	33.571	-0.018	-0.018	0.000	0.000	0.000	0.000
87	A	285	ASP	-1	-0.840	-0.950	33.809	-0.034	-0.034	0.000	0.000	0.000	0.000
88	A	286	GLY	0	0.000	0.015	36.453	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	287	PHE	0	-0.085	-0.041	32.925	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	288	ASP	-1	-0.864	-0.932	30.852	-0.032	-0.032	0.000	0.000	0.000	0.000
91	A	289	ASN	0	-0.059	-0.035	27.797	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	290	LEU	0	-0.027	0.008	27.393	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	291	TYR	0	0.006	0.008	24.803	0.005	0.005	0.000	0.000	0.000	0.000
94	A	292	TYR	0	0.015	-0.010	26.783	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	293	VAL	0	0.040	0.019	22.054	0.003	0.003	0.000	0.000	0.000	0.000
96	A	294	THR	0	0.008	-0.021	24.370	0.001	0.001	0.000	0.000	0.000	0.000
97	A	295	ARG	1	0.993	1.001	21.685	0.059	0.059	0.000	0.000	0.000	0.000
98	A	296	GLU	-1	-0.865	-0.936	24.279	-0.071	-0.071	0.000	0.000	0.000	0.000
99	A	297	ASP	-1	-0.877	-0.930	26.893	-0.033	-0.033	0.000	0.000	0.000	0.000
100	A	298	LYS	1	0.970	0.962	28.675	0.053	0.053	0.000	0.000	0.000	0.000
101	A	299	ASP	-1	-0.894	-0.925	32.236	-0.021	-0.021	0.000	0.000	0.000	0.000
102	A	300	LEU	0	-0.004	0.008	29.994	0.003	0.003	0.000	0.000	0.000	0.000
103	A	301	HIS	0	0.017	-0.004	28.193	0.004	0.004	0.000	0.000	0.000	0.000
104	A	302	ARG	1	0.956	0.976	32.845	0.032	0.032	0.000	0.000	0.000	0.000
105	A	303	LYS	1	0.809	0.894	36.379	0.023	0.023	0.000	0.000	0.000	0.000
106	A	304	ILE	0	0.022	0.015	33.346	0.002	0.002	0.000	0.000	0.000	0.000
107	A	305	HIS	0	0.051	0.029	35.679	0.003	0.003	0.000	0.000	0.000	0.000
108	A	306	ARG	1	0.907	0.959	37.110	0.012	0.012	0.000	0.000	0.000	0.000
109	A	307	ILE	0	-0.042	-0.027	38.557	0.001	0.001	0.000	0.000	0.000	0.000
110	A	308	ILE	0	0.024	0.011	35.537	0.002	0.002	0.000	0.000	0.000	0.000
111	A	309	GLN	0	-0.014	-0.008	39.986	0.001	0.001	0.000	0.000	0.000	0.000
112	A	310	GLN	0	-0.083	-0.042	42.351	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	311	ASP	-1	-0.711	-0.832	43.654	0.002	0.002	0.000	0.000	0.000	0.000
114	A	322	CYS	0	-0.161	-0.093	40.316	0.000	0.000	0.000	0.000	0.000	0.000
115	A	313	GLN	0	-0.053	-0.025	43.877	0.000	0.000	0.000	0.000	0.000	0.000
116	A	314	LYS	1	0.837	0.935	44.405	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	315	PRO	0	0.014	-0.004	48.863	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	316	ASN	0	0.031	0.000	51.276	0.001	0.001	0.000	0.000	0.000	0.000
119	A	317	HIS	0	-0.031	0.002	52.622	0.000	0.000	0.000	0.000	0.000	0.000
120	A	318	MET	0	-0.091	-0.039	48.526	0.001	0.001	0.000	0.000	0.000	0.000
121	A	319	GLU	-1	-0.912	-0.949	45.148	0.010	0.010	0.000	0.000	0.000	0.000
122	A	320	LYS	1	0.885	0.938	45.220	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	321	GLY	0	0.070	0.033	41.724	0.001	0.001	0.000	0.000	0.000	0.000
124	A	323	HIS	0	0.113	0.078	36.578	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	324	PHE	0	0.096	0.036	30.601	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	325	LEU	0	0.023	-0.009	35.726	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	326	HIS	0	-0.042	-0.014	37.608	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	327	ILE	0	0.075	0.022	35.735	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	328	LEU	0	-0.020	-0.001	33.536	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	329	ALA	0	-0.033	-0.012	36.699	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	330	CYS	0	-0.026	-0.011	40.225	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	331	ALA	0	0.025	0.008	36.329	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	332	ARG	1	0.847	0.917	33.772	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	333	LEU	0	-0.023	0.004	38.815	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	334	SER	0	-0.072	-0.041	41.187	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	335	ILE	0	-0.062	-0.019	35.964	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	336	ARG	1	0.942	0.951	33.054	0.021	0.021	0.000	0.000	0.000	0.000
138	A	337	PRO	0	0.072	0.041	36.696	0.001	0.001	0.000	0.000	0.000	0.000
139	A	338	GLY	0	0.005	0.002	34.772	0.002	0.002	0.000	0.000	0.000	0.000
140	A	339	LEU	0	-0.046	0.008	31.112	0.000	0.000	0.000	0.000	0.000	0.000
141	A	340	SER	0	0.070	0.027	27.725	0.003	0.003	0.000	0.000	0.000	0.000
142	A	341	GLU	-1	-0.891	-0.964	29.831	0.016	0.016	0.000	0.000	0.000	0.000
143	A	342	ALA	0	0.071	0.044	24.561	0.000	0.000	0.000	0.000	0.000	0.000
144	A	343	VAL	0	0.004	-0.002	25.897	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	344	LEU	0	-0.038	-0.013	27.362	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	345	GLN	0	-0.024	-0.011	25.828	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	346	GLN	0	0.010	0.004	22.012	-0.010	-0.010	0.000	0.000	0.000	0.000
148	A	347	VAL	0	-0.066	-0.030	25.489	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	348	LEU	0	-0.043	-0.029	28.592	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	349	GLU	-1	-0.813	-0.906	23.191	0.013	0.013	0.000	0.000	0.000	0.000
151	A	350	LEU	0	-0.017	0.009	25.205	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	351	LEU	0	-0.058	-0.045	27.095	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	352	GLU	-1	-0.918	-0.953	28.570	0.013	0.013	0.000	0.000	0.000	0.000
154	A	353	ASP	-1	-0.930	-0.963	24.262	-0.009	-0.009	0.000	0.000	0.000	0.000
155	A	354	GLN	0	-0.202	-0.108	27.662	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	355	SER	0	-0.051	-0.015	30.340	0.001	0.001	0.000	0.000	0.000	0.000
157	A	356	ASP	-1	-0.894	-0.938	32.944	-0.016	-0.016	0.000	0.000	0.000	0.000
158	A	357	ILE	0	-0.100	-0.058	32.281	0.001	0.001	0.000	0.000	0.000	0.000
159	A	358	VAL	0	0.042	0.023	33.789	0.001	0.001	0.000	0.000	0.000	0.000
160	A	359	SER	0	0.023	0.010	32.918	0.000	0.000	0.000	0.000	0.000	0.000
161	A	360	THR	0	-0.051	-0.023	34.929	0.002	0.002	0.000	0.000	0.000	0.000
162	A	361	MET	0	-0.025	-0.024	37.062	0.002	0.002	0.000	0.000	0.000	0.000
163	A	362	GLU	-1	-0.914	-0.953	32.663	0.037	0.037	0.000	0.000	0.000	0.000
164	A	363	HIS	0	-0.009	-0.001	30.118	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	364	TYR	0	-0.061	-0.045	34.351	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	365	TYR	0	0.038	0.020	30.688	0.001	0.001	0.000	0.000	0.000	0.000
167	A	366	THR	0	-0.002	-0.009	37.160	0.000	0.000	0.000	0.000	0.000	0.000
168	A	367	ALA	0	-0.030	-0.020	38.018	0.000	0.000	0.000	0.000	0.000	0.000
169	A	368	PHE	-1	-0.921	-0.946	34.734	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:190:ALA )