FMO DATABASE

FMODB ID: G6V71

Calculation Name: 5HRJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5HRJ

Chain ID: A

ChEMBL ID:

UniProt ID: Q2VL90

Base Structure: X-ray

Registration Date: 2023-06-22

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	97
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-687397.88472
FMO2-HF: Nuclear repulsion	648475.404625
FMO2-HF: Total energy	-38922.480095
FMO2-MP2: Total energy	-39030.118439

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:477:PRO)

Summations of interaction energy for fragment #1(A:477: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.
-16.867	-4.623	8.871	-7.509	-13.606	-0.036

Interaction energy analysis for fragmet #1(A:477:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : -0.008

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	479	LEU	0	0.008	0.022	3.801	-1.136	1.428	-0.024	-1.322	-1.218	0.003
4	A	480	VAL	0	-0.039	-0.023	6.148	0.051	0.051	0.000	0.000	0.000	0.000
5	A	481	GLY	0	0.019	0.001	9.431	0.046	0.046	0.000	0.000	0.000	0.000
6	A	482	GLY	0	0.010	0.020	11.828	0.034	0.034	0.000	0.000	0.000	0.000
7	A	483	ASP	-1	-0.955	-0.977	13.323	-0.301	-0.301	0.000	0.000	0.000	0.000
8	A	484	ILE	0	-0.038	-0.017	13.422	-0.002	-0.002	0.000	0.000	0.000	0.000
9	A	485	PRO	0	0.021	-0.012	10.698	-0.017	-0.017	0.000	0.000	0.000	0.000
10	A	486	CYS	0	-0.052	-0.021	8.054	0.024	0.024	0.000	0.000	0.000	0.000
11	A	487	SER	0	-0.019	-0.005	10.165	0.075	0.075	0.000	0.000	0.000	0.000
12	A	488	GLY	0	0.049	0.015	9.496	-0.018	-0.018	0.000	0.000	0.000	0.000
13	A	489	ARG	1	0.772	0.876	8.829	-0.295	-0.295	0.000	0.000	0.000	0.000
14	A	490	VAL	0	0.015	0.011	3.994	-0.211	-0.100	0.000	-0.019	-0.093	0.000
15	A	491	GLU	-1	-0.802	-0.888	4.392	0.719	0.848	-0.001	-0.030	-0.098	0.000
16	A	492	VAL	0	0.047	0.008	2.283	-1.025	1.113	3.232	-2.227	-3.143	-0.012
17	A	493	GLN	0	-0.028	-0.004	3.372	-1.912	-1.923	0.010	0.184	-0.182	0.000
18	A	494	HIS	0	0.002	0.003	5.415	-0.078	-0.078	0.000	0.000	0.000	0.000
19	A	495	GLY	0	-0.009	-0.007	8.857	-0.297	-0.297	0.000	0.000	0.000	0.000
20	A	496	ASP	-1	-0.892	-0.941	10.353	1.166	1.166	0.000	0.000	0.000	0.000
21	A	497	THR	0	-0.068	-0.031	10.678	-0.065	-0.065	0.000	0.000	0.000	0.000
22	A	498	TRP	0	0.003	-0.012	2.303	-0.245	0.332	1.089	-0.695	-0.971	0.002
23	A	499	GLY	0	0.028	0.026	6.794	-0.452	-0.452	0.000	0.000	0.000	0.000
24	A	500	THR	0	-0.054	-0.048	6.836	0.357	0.357	0.000	0.000	0.000	0.000
25	A	501	VAL	0	0.048	0.018	6.470	0.073	0.073	0.000	0.000	0.000	0.000
26	A	502	CYS	0	-0.053	0.008	9.567	-0.179	-0.179	0.000	0.000	0.000	0.000
27	A	503	ASP	-1	-0.784	-0.901	12.668	0.043	0.043	0.000	0.000	0.000	0.000
28	A	504	SER	0	-0.028	-0.025	14.282	-0.042	-0.042	0.000	0.000	0.000	0.000
29	A	505	ASP	-1	-0.768	-0.851	12.405	0.244	0.244	0.000	0.000	0.000	0.000
30	A	506	PHE	0	0.005	0.007	5.986	0.034	0.034	0.000	0.000	0.000	0.000
31	A	507	SER	0	0.037	0.024	11.469	-0.052	-0.052	0.000	0.000	0.000	0.000
32	A	508	LEU	0	0.037	-0.009	11.349	-0.059	-0.059	0.000	0.000	0.000	0.000
33	A	509	GLU	-1	-0.858	-0.927	11.589	-0.516	-0.516	0.000	0.000	0.000	0.000
34	A	510	ALA	0	0.013	0.003	8.232	-0.145	-0.145	0.000	0.000	0.000	0.000
35	A	511	ALA	0	0.005	-0.006	6.799	-0.318	-0.318	0.000	0.000	0.000	0.000
36	A	512	SER	0	-0.021	-0.014	7.577	-0.283	-0.283	0.000	0.000	0.000	0.000
37	A	513	VAL	0	-0.019	0.000	5.199	-0.150	-0.150	0.000	0.000	0.000	0.000
38	A	514	LEU	0	0.027	0.013	2.724	-1.792	-0.550	0.685	-0.384	-1.543	0.001
39	A	515	CYS	0	-0.133	-0.061	4.101	-0.563	-0.438	-0.001	-0.014	-0.110	0.000
40	A	516	ARG	1	0.856	0.916	6.984	0.971	0.971	0.000	0.000	0.000	0.000
41	A	517	GLU	-1	-0.850	-0.925	2.681	-9.144	-5.789	2.154	-2.215	-3.294	-0.027
42	A	518	LEU	0	-0.083	-0.040	2.702	-1.257	-0.078	0.381	-0.365	-1.195	-0.001
43	A	519	GLN	0	-0.040	-0.017	5.128	0.289	0.289	-0.001	-0.002	0.003	0.000
44	A	521	GLY	0	-0.022	0.002	9.723	0.154	0.154	0.000	0.000	0.000	0.000
45	A	522	THR	0	0.044	0.008	10.880	-0.075	-0.075	0.000	0.000	0.000	0.000
46	A	523	VAL	0	-0.019	-0.010	10.636	0.019	0.019	0.000	0.000	0.000	0.000
47	A	524	VAL	0	-0.018	0.006	12.078	0.066	0.066	0.000	0.000	0.000	0.000
48	A	525	SER	0	-0.058	-0.047	13.598	0.073	0.073	0.000	0.000	0.000	0.000
49	A	526	LEU	0	0.025	0.027	10.877	-0.063	-0.063	0.000	0.000	0.000	0.000
50	A	527	LEU	0	-0.064	-0.038	12.749	0.026	0.026	0.000	0.000	0.000	0.000
51	A	528	GLY	0	0.046	0.017	13.657	0.019	0.019	0.000	0.000	0.000	0.000
52	A	529	GLY	0	-0.042	-0.020	16.174	-0.012	-0.012	0.000	0.000	0.000	0.000
53	A	530	ALA	0	0.007	0.007	14.936	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	531	HIS	0	-0.003	0.016	14.896	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	532	PHE	0	-0.029	-0.016	12.086	-0.023	-0.023	0.000	0.000	0.000	0.000
56	A	533	GLY	0	0.012	0.022	14.748	0.008	0.008	0.000	0.000	0.000	0.000
57	A	534	GLU	-1	-0.918	-0.958	14.325	0.126	0.126	0.000	0.000	0.000	0.000
58	A	535	GLY	0	-0.033	-0.023	12.492	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	536	SER	0	-0.071	-0.047	13.064	-0.033	-0.033	0.000	0.000	0.000	0.000
60	A	537	GLY	0	-0.013	-0.012	12.910	0.080	0.080	0.000	0.000	0.000	0.000
61	A	538	GLN	0	0.029	0.034	11.498	-0.154	-0.154	0.000	0.000	0.000	0.000
62	A	539	ILE	0	-0.036	-0.026	11.637	0.058	0.058	0.000	0.000	0.000	0.000
63	A	540	TRP	0	-0.022	-0.017	6.674	-0.161	-0.161	0.000	0.000	0.000	0.000
64	A	541	ALA	0	0.010	0.005	11.189	-0.122	-0.122	0.000	0.000	0.000	0.000
65	A	542	GLU	-1	-0.948	-0.977	12.079	0.600	0.600	0.000	0.000	0.000	0.000
66	A	543	GLU	-1	-0.870	-0.941	11.410	0.207	0.207	0.000	0.000	0.000	0.000
67	A	544	PHE	0	-0.001	-0.019	6.369	-0.050	-0.050	0.000	0.000	0.000	0.000
68	A	545	GLN	0	-0.089	-0.058	10.117	-0.128	-0.128	0.000	0.000	0.000	0.000
69	A	546	CYS	0	-0.149	-0.038	8.637	-0.117	-0.117	0.000	0.000	0.000	0.000
70	A	547	GLU	-1	-0.875	-0.934	11.539	-0.298	-0.298	0.000	0.000	0.000	0.000
71	A	548	GLY	0	0.062	0.038	11.736	0.015	0.015	0.000	0.000	0.000	0.000
72	A	549	HIS	0	-0.121	-0.063	11.401	-0.148	-0.148	0.000	0.000	0.000	0.000
73	A	550	GLU	-1	-0.761	-0.873	9.013	-0.460	-0.460	0.000	0.000	0.000	0.000
74	A	551	SER	0	-0.039	-0.042	9.043	-0.093	-0.093	0.000	0.000	0.000	0.000
75	A	552	HIS	0	-0.009	0.006	4.609	-0.166	-0.061	-0.001	-0.009	-0.095	0.000
76	A	553	LEU	0	0.052	0.003	2.357	-0.186	0.544	1.348	-0.411	-1.667	-0.002
77	A	554	SER	0	-0.060	-0.031	5.107	0.406	0.406	0.000	0.000	0.000	0.000
78	A	555	LEU	0	-0.044	-0.020	6.766	0.127	0.127	0.000	0.000	0.000	0.000
79	A	557	PRO	0	-0.013	0.010	10.548	0.132	0.132	0.000	0.000	0.000	0.000
80	A	558	VAL	0	0.014	0.008	10.938	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	559	ALA	0	-0.011	-0.002	13.565	-0.036	-0.036	0.000	0.000	0.000	0.000
82	A	560	PRO	0	-0.020	0.005	15.166	0.045	0.045	0.000	0.000	0.000	0.000
83	A	561	ARG	1	0.812	0.883	15.125	-0.301	-0.301	0.000	0.000	0.000	0.000
84	A	562	PRO	0	-0.079	-0.036	17.007	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	563	ASP	-1	-0.926	-0.979	20.237	0.174	0.174	0.000	0.000	0.000	0.000
86	A	564	GLY	0	0.013	0.022	22.279	-0.012	-0.012	0.000	0.000	0.000	0.000
87	A	565	THR	0	-0.013	-0.007	17.562	0.020	0.020	0.000	0.000	0.000	0.000
88	A	567	SER	0	0.048	0.018	18.364	0.034	0.034	0.000	0.000	0.000	0.000
89	A	568	HIS	1	0.861	0.883	12.801	-0.474	-0.474	0.000	0.000	0.000	0.000
90	A	569	SER	0	-0.018	-0.009	16.190	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	570	ARG	1	0.831	0.889	16.794	-0.138	-0.138	0.000	0.000	0.000	0.000
92	A	571	ASP	-1	-0.721	-0.803	11.791	0.401	0.401	0.000	0.000	0.000	0.000
93	A	572	VAL	0	0.004	0.001	8.961	-0.068	-0.068	0.000	0.000	0.000	0.000
94	A	573	GLY	0	0.022	0.006	9.346	0.050	0.050	0.000	0.000	0.000	0.000
95	A	574	VAL	0	-0.015	-0.005	6.889	0.017	0.017	0.000	0.000	0.000	0.000
96	A	575	VAL	0	0.028	0.012	9.971	-0.023	-0.023	0.000	0.000	0.000	0.000
97	A	577	SER	0	0.019	0.022	11.465	0.079	0.079	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:477:PRO)