FMO DATABASE

FMODB ID: 9GJ32

Calculation Name: 4JO7-E-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4JO7

Chain ID: E

ChEMBL ID:

UniProt ID: Q7Z3B4

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:

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	87
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-520822.000533
FMO2-HF: Nuclear repulsion	485010.708889
FMO2-HF: Total energy	-35811.291644
FMO2-MP2: Total energy	-35915.640574

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(E:330:PRO)

Summations of interaction energy for fragment #1(E:330:PRO)

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.
-0.231	1.337	-0.01	-0.531	-1.026	0.003

Interaction energy analysis for fragmet #1(E:330:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.015 / q_NPA : -0.019

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	E	332	ASP	-1	-0.778	-0.874	3.851	-2.397	-1.014	-0.009	-0.524	-0.850	0.003
4	E	333	TYR	0	0.048	-0.004	4.483	0.311	0.496	-0.001	-0.007	-0.176	0.000
5	E	334	PHE	0	0.007	0.020	8.389	0.189	0.189	0.000	0.000	0.000	0.000
6	E	335	ARG	1	0.914	0.951	9.051	0.941	0.941	0.000	0.000	0.000	0.000
7	E	336	ILE	0	-0.008	0.004	8.381	0.133	0.133	0.000	0.000	0.000	0.000
8	E	337	LEU	0	-0.011	-0.005	12.103	0.089	0.089	0.000	0.000	0.000	0.000
9	E	338	VAL	0	-0.004	0.006	14.334	0.057	0.057	0.000	0.000	0.000	0.000
10	E	339	GLN	0	0.020	0.009	13.244	-0.022	-0.022	0.000	0.000	0.000	0.000
11	E	340	GLN	0	-0.029	-0.016	15.126	0.036	0.036	0.000	0.000	0.000	0.000
12	E	341	PHE	0	-0.007	0.006	18.236	0.030	0.030	0.000	0.000	0.000	0.000
13	E	342	GLU	-1	-0.889	-0.964	18.454	-0.265	-0.265	0.000	0.000	0.000	0.000
14	E	343	VAL	0	-0.030	-0.007	20.285	0.020	0.020	0.000	0.000	0.000	0.000
15	E	344	GLN	0	-0.003	0.004	22.320	0.012	0.012	0.000	0.000	0.000	0.000
16	E	345	LEU	0	-0.039	-0.015	23.843	0.013	0.013	0.000	0.000	0.000	0.000
17	E	346	GLN	0	-0.027	-0.021	22.918	0.019	0.019	0.000	0.000	0.000	0.000
18	E	347	GLN	0	-0.008	-0.004	24.855	0.004	0.004	0.000	0.000	0.000	0.000
19	E	348	TYR	0	0.002	-0.011	27.088	0.009	0.009	0.000	0.000	0.000	0.000
20	E	349	ARG	1	0.729	0.853	29.858	0.071	0.071	0.000	0.000	0.000	0.000
21	E	350	GLN	0	-0.029	-0.021	31.148	0.009	0.009	0.000	0.000	0.000	0.000
22	E	351	GLN	0	0.030	0.007	30.405	0.002	0.002	0.000	0.000	0.000	0.000
23	E	352	ILE	0	-0.042	-0.024	33.805	0.003	0.003	0.000	0.000	0.000	0.000
24	E	353	GLU	-1	-0.830	-0.905	35.529	-0.058	-0.058	0.000	0.000	0.000	0.000
25	E	354	GLU	-1	-0.945	-0.978	36.314	-0.025	-0.025	0.000	0.000	0.000	0.000
26	E	355	LEU	0	-0.047	-0.024	37.782	0.003	0.003	0.000	0.000	0.000	0.000
27	E	356	GLU	-1	-0.724	-0.833	38.722	-0.055	-0.055	0.000	0.000	0.000	0.000
28	E	357	ASN	0	-0.020	-0.007	41.245	0.002	0.002	0.000	0.000	0.000	0.000
29	E	358	HIS	0	-0.002	0.007	42.416	0.002	0.002	0.000	0.000	0.000	0.000
30	E	359	LEU	0	-0.064	-0.022	43.426	0.001	0.001	0.000	0.000	0.000	0.000
31	E	360	ALA	0	-0.002	-0.006	46.607	0.000	0.000	0.000	0.000	0.000	0.000
32	E	361	THR	0	0.000	0.005	48.204	0.002	0.002	0.000	0.000	0.000	0.000
33	E	362	GLN	0	-0.077	-0.050	48.584	0.001	0.001	0.000	0.000	0.000	0.000
34	E	363	ALA	0	-0.032	-0.019	49.589	-0.002	-0.002	0.000	0.000	0.000	0.000
35	E	364	ASN	0	0.031	0.009	51.138	0.002	0.002	0.000	0.000	0.000	0.000
36	E	365	ASN	0	-0.029	-0.021	52.788	0.000	0.000	0.000	0.000	0.000	0.000
37	E	366	SER	0	-0.004	-0.006	53.748	-0.001	-0.001	0.000	0.000	0.000	0.000
38	E	367	HIS	0	0.007	0.001	51.961	-0.001	-0.001	0.000	0.000	0.000	0.000
39	E	368	ILE	0	-0.010	0.014	47.709	-0.002	-0.002	0.000	0.000	0.000	0.000
40	E	369	THR	0	-0.032	-0.037	48.208	0.002	0.002	0.000	0.000	0.000	0.000
41	E	370	PRO	0	0.053	0.011	45.906	-0.002	-0.002	0.000	0.000	0.000	0.000
42	E	371	GLN	0	0.027	0.027	43.924	-0.002	-0.002	0.000	0.000	0.000	0.000
43	E	372	ASP	-1	-0.812	-0.877	43.003	-0.048	-0.048	0.000	0.000	0.000	0.000
44	E	373	LEU	0	-0.019	-0.013	42.691	-0.004	-0.004	0.000	0.000	0.000	0.000
45	E	374	SER	0	-0.018	-0.013	39.637	-0.005	-0.005	0.000	0.000	0.000	0.000
46	E	375	MET	0	-0.017	-0.017	38.402	-0.005	-0.005	0.000	0.000	0.000	0.000
47	E	376	ALA	0	-0.040	-0.011	38.521	-0.006	-0.006	0.000	0.000	0.000	0.000
48	E	377	MET	0	0.034	0.024	35.513	-0.008	-0.008	0.000	0.000	0.000	0.000
49	E	378	GLN	0	0.038	0.005	30.954	-0.002	-0.002	0.000	0.000	0.000	0.000
50	E	379	LYS	1	0.864	0.919	32.990	0.068	0.068	0.000	0.000	0.000	0.000
51	E	380	ILE	0	0.017	0.024	32.001	-0.009	-0.009	0.000	0.000	0.000	0.000
52	E	381	TYR	0	0.028	0.018	28.800	-0.010	-0.010	0.000	0.000	0.000	0.000
53	E	382	GLN	0	-0.010	-0.002	28.354	-0.007	-0.007	0.000	0.000	0.000	0.000
54	E	383	THR	0	-0.025	-0.017	28.033	-0.012	-0.012	0.000	0.000	0.000	0.000
55	E	384	PHE	0	0.010	-0.003	26.153	-0.012	-0.012	0.000	0.000	0.000	0.000
56	E	385	VAL	0	0.021	0.016	23.572	-0.017	-0.017	0.000	0.000	0.000	0.000
57	E	386	ALA	0	-0.019	-0.007	23.087	-0.023	-0.023	0.000	0.000	0.000	0.000
58	E	387	LEU	0	0.000	-0.005	23.337	-0.019	-0.019	0.000	0.000	0.000	0.000
59	E	388	ALA	0	0.013	0.017	20.062	-0.021	-0.021	0.000	0.000	0.000	0.000
60	E	389	ALA	0	0.040	0.017	18.769	-0.042	-0.042	0.000	0.000	0.000	0.000
61	E	390	GLN	0	-0.016	-0.008	18.721	-0.031	-0.031	0.000	0.000	0.000	0.000
62	E	391	LEU	0	0.026	0.019	18.242	-0.025	-0.025	0.000	0.000	0.000	0.000
63	E	392	GLN	0	0.002	-0.007	11.460	0.005	0.005	0.000	0.000	0.000	0.000
64	E	393	SER	0	-0.057	-0.044	14.374	-0.061	-0.061	0.000	0.000	0.000	0.000
65	E	394	ILE	0	0.031	0.021	16.086	-0.021	-0.021	0.000	0.000	0.000	0.000
66	E	395	HIS	0	-0.023	-0.024	8.537	0.123	0.123	0.000	0.000	0.000	0.000
67	E	396	GLU	-1	-0.791	-0.877	10.382	-1.099	-1.099	0.000	0.000	0.000	0.000
68	E	397	ASN	0	-0.040	-0.028	12.276	-0.013	-0.013	0.000	0.000	0.000	0.000
69	E	398	VAL	0	-0.007	-0.005	12.310	0.017	0.017	0.000	0.000	0.000	0.000
70	E	399	LYS	1	0.749	0.869	6.467	1.600	1.600	0.000	0.000	0.000	0.000
71	E	400	VAL	0	0.089	0.045	10.230	0.033	0.033	0.000	0.000	0.000	0.000
72	E	401	LEU	0	-0.010	0.006	12.659	0.051	0.051	0.000	0.000	0.000	0.000
73	E	402	LYS	1	0.927	0.965	9.669	0.637	0.637	0.000	0.000	0.000	0.000
74	E	403	GLU	-1	-0.905	-0.959	8.592	-0.996	-0.996	0.000	0.000	0.000	0.000
75	E	404	GLN	0	0.000	-0.001	11.493	0.089	0.089	0.000	0.000	0.000	0.000
76	E	405	TYR	0	-0.024	-0.018	14.671	0.046	0.046	0.000	0.000	0.000	0.000
77	E	406	LEU	0	-0.046	-0.020	9.406	0.054	0.054	0.000	0.000	0.000	0.000
78	E	407	GLY	0	0.044	0.023	13.523	0.039	0.039	0.000	0.000	0.000	0.000
79	E	408	TYR	0	0.001	-0.006	15.311	0.036	0.036	0.000	0.000	0.000	0.000
80	E	409	ARG	1	0.931	0.962	14.280	0.212	0.212	0.000	0.000	0.000	0.000
81	E	410	LYS	1	0.820	0.896	13.091	0.159	0.159	0.000	0.000	0.000	0.000
82	E	411	MET	0	-0.025	-0.014	17.523	0.022	0.022	0.000	0.000	0.000	0.000
83	E	412	PHE	0	-0.042	-0.016	20.663	0.016	0.016	0.000	0.000	0.000	0.000
84	E	413	LEU	0	-0.029	-0.013	18.814	0.012	0.012	0.000	0.000	0.000	0.000
85	E	414	GLY	0	0.011	0.017	22.122	0.012	0.012	0.000	0.000	0.000	0.000
86	E	415	ASP	-1	-0.859	-0.899	16.410	-0.081	-0.081	0.000	0.000	0.000	0.000
87	E	416	ALA	0	-0.022	-0.020	17.450	-0.016	-0.016	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(E:330:PRO)