FMO DATABASE

FMODB ID: 2266R

Calculation Name: 4JPP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4JPP

Chain ID: A

ChEMBL ID:

UniProt ID: P03646

Base Structure: X-ray

Registration Date: 2023-06-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	127
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-651541.707279
FMO2-HF: Nuclear repulsion	598830.562658
FMO2-HF: Total energy	-52711.144621
FMO2-MP2: Total energy	-52860.468829

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:144:VAL)

Summations of interaction energy for fragment #1(A:144:VAL)

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.
-1.236	0.619	-0.025	-0.653	-1.177	0

Interaction energy analysis for fragmet #1(A:144:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.035 / q_NPA : -0.039

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].
3	A	146	ALA	0	0.085	0.044	3.788	-1.054	0.519	-0.025	-0.626	-0.922
4	A	147	GLY	0	0.018	0.020	6.141	0.441	0.441	0.000	0.000	0.000
5	A	148	PHE	0	0.008	-0.005	5.459	0.110	0.110	0.000	0.000	0.000
6	A	149	GLU	-1	-0.914	-0.965	3.829	-0.551	-0.269	0.000	-0.027	-0.255
7	A	150	ASN	0	0.026	0.011	7.134	0.086	0.086	0.000	0.000	0.000
8	A	151	GLN	0	0.006	0.001	10.304	0.144	0.144	0.000	0.000	0.000
9	A	152	LYS	1	0.860	0.950	7.620	-0.080	-0.080	0.000	0.000	0.000
10	A	153	GLU	-1	-0.908	-0.945	11.080	-0.447	-0.447	0.000	0.000	0.000
11	A	154	LEU	0	-0.014	-0.036	12.594	0.049	0.049	0.000	0.000	0.000
12	A	155	THR	0	-0.025	-0.019	14.875	0.031	0.031	0.000	0.000	0.000
13	A	156	LYS	1	0.836	0.905	14.145	0.094	0.094	0.000	0.000	0.000
14	A	157	MET	0	0.031	0.026	16.236	0.004	0.004	0.000	0.000	0.000
15	A	158	GLN	0	-0.042	-0.015	18.609	0.023	0.023	0.000	0.000	0.000
16	A	159	LEU	0	-0.011	-0.014	18.059	0.008	0.008	0.000	0.000	0.000
17	A	160	ASP	-1	-0.820	-0.895	19.487	-0.043	-0.043	0.000	0.000	0.000
18	A	161	ASN	0	0.004	0.016	21.767	-0.003	-0.003	0.000	0.000	0.000
19	A	162	GLN	0	-0.024	-0.026	24.151	0.011	0.011	0.000	0.000	0.000
20	A	163	LYS	1	0.840	0.929	24.376	-0.010	-0.010	0.000	0.000	0.000
21	A	164	GLU	-1	-0.878	-0.955	25.754	-0.040	-0.040	0.000	0.000	0.000
22	A	165	ILE	0	0.046	0.010	27.541	0.002	0.002	0.000	0.000	0.000
23	A	166	ALA	0	-0.034	-0.012	29.419	0.002	0.002	0.000	0.000	0.000
24	A	167	GLU	-1	-0.913	-0.957	29.092	0.007	0.007	0.000	0.000	0.000
25	A	168	MET	0	0.018	0.038	30.945	0.000	0.000	0.000	0.000	0.000
26	A	169	GLN	0	-0.026	-0.013	33.794	0.004	0.004	0.000	0.000	0.000
27	A	170	ASN	0	-0.023	-0.024	33.147	0.002	0.002	0.000	0.000	0.000
28	A	171	GLU	-1	-0.958	-0.971	35.764	-0.008	-0.008	0.000	0.000	0.000
29	A	172	THR	0	0.021	0.008	37.524	0.000	0.000	0.000	0.000	0.000
30	A	173	GLN	0	-0.034	-0.026	39.424	0.002	0.002	0.000	0.000	0.000
31	A	174	LYS	1	0.920	0.963	36.735	-0.002	-0.002	0.000	0.000	0.000
32	A	175	GLU	-1	-0.898	-0.932	41.705	-0.013	-0.013	0.000	0.000	0.000
33	A	176	ILE	0	-0.018	-0.015	43.367	0.000	0.000	0.000	0.000	0.000
34	A	177	ALA	0	0.014	0.008	45.191	0.000	0.000	0.000	0.000	0.000
35	A	178	GLY	0	-0.005	0.002	46.200	0.001	0.001	0.000	0.000	0.000
36	A	179	ILE	0	0.036	0.019	47.309	0.000	0.000	0.000	0.000	0.000
37	A	180	GLN	0	-0.003	0.006	49.001	0.001	0.001	0.000	0.000	0.000
38	A	181	SER	0	-0.044	-0.012	50.587	0.000	0.000	0.000	0.000	0.000
39	A	182	ALA	0	0.031	0.002	52.050	0.000	0.000	0.000	0.000	0.000
40	A	183	THR	0	-0.003	-0.027	53.754	0.000	0.000	0.000	0.000	0.000
41	A	184	SER	0	-0.022	0.006	55.421	0.000	0.000	0.000	0.000	0.000
42	A	185	ARG	1	0.925	0.961	55.547	-0.002	-0.002	0.000	0.000	0.000
43	A	186	GLN	0	-0.038	-0.013	58.049	0.000	0.000	0.000	0.000	0.000
44	A	187	ASN	0	0.072	0.029	59.883	-0.001	-0.001	0.000	0.000	0.000
45	A	188	THR	0	-0.036	-0.012	60.678	0.000	0.000	0.000	0.000	0.000
46	A	189	LYS	1	0.880	0.925	58.948	0.002	0.002	0.000	0.000	0.000
47	A	190	ASP	-1	-0.855	-0.925	64.130	-0.003	-0.003	0.000	0.000	0.000
48	A	191	GLN	0	-0.063	-0.032	64.116	0.000	0.000	0.000	0.000	0.000
49	A	192	VAL	0	-0.060	-0.024	66.443	0.000	0.000	0.000	0.000	0.000
50	A	193	TYR	0	0.030	0.021	68.761	0.000	0.000	0.000	0.000	0.000
51	A	194	ALA	0	0.034	0.010	70.318	0.000	0.000	0.000	0.000	0.000
52	A	195	GLN	0	0.002	-0.001	70.379	0.000	0.000	0.000	0.000	0.000
53	A	196	ASN	0	0.020	-0.003	68.763	0.001	0.001	0.000	0.000	0.000
54	A	197	GLU	-1	-0.904	-0.943	73.219	-0.001	-0.001	0.000	0.000	0.000
55	A	198	MET	0	-0.035	-0.024	75.678	0.000	0.000	0.000	0.000	0.000
56	A	199	LEU	0	0.012	0.033	74.127	0.000	0.000	0.000	0.000	0.000
57	A	200	ALA	0	0.011	0.006	77.563	0.000	0.000	0.000	0.000	0.000
58	A	201	TYR	0	-0.050	-0.033	79.299	0.000	0.000	0.000	0.000	0.000
59	A	202	GLN	0	0.012	-0.006	79.075	0.000	0.000	0.000	0.000	0.000
60	A	203	GLN	0	-0.004	0.005	77.313	0.000	0.000	0.000	0.000	0.000
61	A	204	LYS	1	0.948	0.958	82.551	-0.001	-0.001	0.000	0.000	0.000
62	A	205	GLU	-1	-0.898	-0.936	85.529	0.002	0.002	0.000	0.000	0.000
63	A	206	SER	0	-0.043	-0.027	84.925	0.000	0.000	0.000	0.000	0.000
64	A	207	THR	0	0.015	0.008	85.669	0.000	0.000	0.000	0.000	0.000
65	A	208	ALA	0	-0.003	-0.003	88.143	0.000	0.000	0.000	0.000	0.000
66	A	209	ARG	1	0.940	0.968	86.096	-0.003	-0.003	0.000	0.000	0.000
67	A	210	VAL	0	0.015	0.017	88.636	0.000	0.000	0.000	0.000	0.000
68	A	211	ALA	0	0.024	0.010	91.703	0.000	0.000	0.000	0.000	0.000
69	A	212	SER	0	-0.015	-0.002	94.450	0.000	0.000	0.000	0.000	0.000
70	A	213	ILE	0	0.016	0.005	92.102	0.000	0.000	0.000	0.000	0.000
71	A	214	MET	0	-0.014	-0.013	94.463	0.000	0.000	0.000	0.000	0.000
72	A	215	GLU	-1	-0.849	-0.923	97.218	0.003	0.003	0.000	0.000	0.000
73	A	216	ASN	0	-0.034	-0.013	98.158	0.000	0.000	0.000	0.000	0.000
74	A	217	THR	0	-0.060	-0.020	98.348	0.000	0.000	0.000	0.000	0.000
75	A	218	ASN	0	-0.030	-0.030	100.929	0.000	0.000	0.000	0.000	0.000
76	A	219	LEU	0	-0.020	0.003	103.498	0.000	0.000	0.000	0.000	0.000
77	A	220	SER	0	0.044	0.017	103.672	0.000	0.000	0.000	0.000	0.000
78	A	221	LYS	1	0.928	0.965	101.477	-0.004	-0.004	0.000	0.000	0.000
79	A	222	GLN	0	0.027	0.007	106.909	0.000	0.000	0.000	0.000	0.000
80	A	223	GLN	0	0.001	-0.003	107.390	0.000	0.000	0.000	0.000	0.000
81	A	224	GLN	0	0.034	0.017	106.343	0.000	0.000	0.000	0.000	0.000
82	A	225	VAL	0	0.019	0.015	110.912	0.000	0.000	0.000	0.000	0.000
83	A	226	SER	0	-0.041	-0.034	113.304	0.000	0.000	0.000	0.000	0.000
84	A	227	GLU	-1	-0.902	-0.945	112.465	0.003	0.003	0.000	0.000	0.000
85	A	228	ILE	0	0.002	0.015	113.623	0.000	0.000	0.000	0.000	0.000
86	A	229	MET	0	-0.032	-0.021	117.029	0.000	0.000	0.000	0.000	0.000
87	A	230	ARG	1	0.919	0.942	114.459	-0.003	-0.003	0.000	0.000	0.000
88	A	231	GLN	0	0.011	0.017	115.534	0.000	0.000	0.000	0.000	0.000
89	A	232	MET	0	-0.004	0.003	120.521	0.000	0.000	0.000	0.000	0.000
90	A	233	LEU	0	-0.018	-0.001	123.257	0.000	0.000	0.000	0.000	0.000
91	A	234	THR	0	0.035	0.014	122.581	0.000	0.000	0.000	0.000	0.000
92	A	235	GLN	0	0.005	0.016	124.964	0.000	0.000	0.000	0.000	0.000
93	A	236	ALA	0	-0.025	-0.016	126.729	0.000	0.000	0.000	0.000	0.000
94	A	237	GLN	0	-0.008	-0.018	126.561	0.000	0.000	0.000	0.000	0.000
95	A	238	THR	0	0.000	0.000	127.483	0.000	0.000	0.000	0.000	0.000
96	A	239	ALA	0	-0.030	-0.013	130.100	0.000	0.000	0.000	0.000	0.000
97	A	240	GLY	0	0.018	0.007	132.816	0.000	0.000	0.000	0.000	0.000
98	A	241	GLN	0	0.008	0.002	132.442	0.000	0.000	0.000	0.000	0.000
99	A	242	TYR	0	-0.013	-0.011	131.199	0.000	0.000	0.000	0.000	0.000
100	A	243	PHE	0	0.022	0.012	136.210	0.000	0.000	0.000	0.000	0.000
101	A	244	THR	0	-0.025	-0.007	137.045	0.000	0.000	0.000	0.000	0.000
102	A	245	ASN	0	0.012	-0.003	135.512	0.000	0.000	0.000	0.000	0.000
103	A	246	ASP	-1	-0.939	-0.963	139.571	0.002	0.002	0.000	0.000	0.000
104	A	247	GLN	0	-0.023	-0.014	142.243	0.000	0.000	0.000	0.000	0.000
105	A	248	ILE	0	0.017	0.011	138.880	0.000	0.000	0.000	0.000	0.000
106	A	249	LYS	1	0.954	0.980	142.919	-0.002	-0.002	0.000	0.000	0.000
107	A	250	GLU	-1	-0.859	-0.932	145.706	0.002	0.002	0.000	0.000	0.000
108	A	251	MET	0	-0.028	-0.012	146.150	0.000	0.000	0.000	0.000	0.000
109	A	252	THR	0	0.005	-0.001	146.077	0.000	0.000	0.000	0.000	0.000
110	A	253	ARG	1	0.882	0.949	148.661	-0.002	-0.002	0.000	0.000	0.000
111	A	254	LYS	1	0.924	0.997	151.382	-0.002	-0.002	0.000	0.000	0.000
112	A	255	VAL	0	0.049	0.030	149.206	0.000	0.000	0.000	0.000	0.000
113	A	256	SER	0	-0.073	-0.062	152.420	0.000	0.000	0.000	0.000	0.000
114	A	257	ALA	0	0.045	0.011	154.340	0.000	0.000	0.000	0.000	0.000
115	A	258	GLU	-1	-0.924	-0.977	153.595	0.001	0.001	0.000	0.000	0.000
116	A	259	VAL	0	-0.042	-0.012	154.351	0.000	0.000	0.000	0.000	0.000
117	A	260	ASP	-1	-0.885	-0.937	157.384	0.002	0.002	0.000	0.000	0.000
118	A	261	LEU	0	-0.070	-0.033	160.267	0.000	0.000	0.000	0.000	0.000
119	A	262	VAL	0	0.038	0.012	158.198	0.000	0.000	0.000	0.000	0.000
120	A	263	HIS	0	0.027	0.019	158.816	0.000	0.000	0.000	0.000	0.000
121	A	264	GLN	0	-0.032	-0.020	162.695	0.000	0.000	0.000	0.000	0.000
122	A	265	GLN	0	-0.019	-0.009	162.737	0.000	0.000	0.000	0.000	0.000
123	A	266	THR	0	-0.023	-0.017	163.213	0.000	0.000	0.000	0.000	0.000
124	A	267	GLN	0	-0.085	-0.059	165.810	0.000	0.000	0.000	0.000	0.000
125	A	268	ASN	0	0.001	-0.004	168.558	0.000	0.000	0.000	0.000	0.000
126	A	269	GLN	0	-0.035	0.010	167.908	0.000	0.000	0.000	0.000	0.000
127	A	270	ARG	1	0.899	0.965	166.777	-0.001	-0.001	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:144:VAL)